NERSCPowering Scientific Discovery Since 1974

2016 Publications Resulting from the Use of NERSC Resources

On their Allocation Year 2017 ERCAP Request Forms Principal Investigators reported 2,277 refereed publications (published or in press) for the preceding 12 months, based on using, at least in part, NERSC resources.

Alam Reza

Guo, Q., and Alam, M.-R., âStatistical Investigation of the Surface Wave Profile of Rogue Waves in 2D Non-Breaking Seasâ, Proceedings of the ASME 2016 35th International Conference on Ocean, Offshore and Arctic Engineering OMAE2016, June 19-24, 2016, Busan, South Korea.

Guo, Q, and Alam, M.-R., âSensitivity of Rogue Wave Prediction to Oceanic Stratificationâ, Proceedings of the ASME 2015 34th International Conference on Ocean, Offshore and Arctic Engineering OMAE2015 May 31-June 5, 2015, St. Johnâs, Newfoundland, Canada. Alam, M.-R., â

Aldering Greg

Fakhouri, H. K. Boone, K. Aldering, G. Antilogus, P. Aragon, C., Bailey, S. Baltay, C. Barbary, K. Baugh, D. Bongard, S. Buton, C., Chen, J. Childress, M. Chotard, N. Copin, Y. Fagrelius, P. Feindt, U., Fleury, M. Fouchez, D. Gangler, E. Hayden, B. Kim, A. G. Kowalski, M., Leget, P.-F. Lombardo, S. Nordin, J. Pain, R. Pecontal, E., Pereira, R. Perlmutter, S. Rabinowitz, D. Ren, J. Rigault, M., Rubin, D. Runge, K. Saunders, C. Scalzo, R. Smadja, G. Sofiatti, C. Strovink, M. Suzuki, N. Tao, C. Thomas, R. C. Weaver, B. A., "Improving Cosmological Distance Measurements Using Twin Type Ia Supernovae", Astrophysical Journal 2015, 815, 58

Daniel Küsters, Simona Lombardo, Marek Kowalski, Greg Aldering, Jakob Nordin, Mickael Rigault "Calibrating the SNfactory Integral Field Spectrograph (SNIFS) with SCALA" Proc. SPIE 9908, Ground- based and Airborne Instrumentation for Astronomy VI, ed. Christopher J. Evans; Luc Simard; Hideki Takami Edinburgh, United Kingdom, June 26, 2016

Alhassid Yoram

Y. Alhassid, The shell model Monte Carlo approach to level densities: recent developments and perspectives, in the topical issue "Perspectives on Nuclear Data for the Next Decade," edited by N. Alamanos, E. Bauge, and S. Hilaire, Euro. Phys. J. A 51, 171 (2015).

Y. Alhassid, G.F. Bertsch, C.N. Gilbreth, and H. Nakada, Benchmarking mean-field approximations to level densities, Phys. Rev. C 93, 044320 (2016).

Aluie Hussein

C. Miao, J. P. Palastro, and T. M. Antonsen, High-power Tunable THz Generation in Corrugated Plasma Waveguides, (2016, in press).

C. Miao, J. P. Palastro, and T. M. Antonsen, Laser Pulse Driven THz Generation via Resonant Transition Radiation in Inhomogeneous Plasmas, Phys. Plasmas 23, 063103 (2016).

Apra Edoardo

Miliordos E, Aprà E and Xantheas SS (2016), "A New, Dispersion-Driven Intermolecular Arrangement for the BenzeneâWater Octamer Complex: Isomers and Analysis of their Vibrational Spectra", Journal of Chemical Theory and Computation. Vol. 12(8), pp. 4004-4014.

Sean A. Fischer, Christopher J. Cramer, and Niranjan Govind "Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine", The Journal of Physical Chemistry Letters 2016 7 (7), 1387-1391

Yu Zhang, Shaul Mukamel, Munira Khalil, and Niranjan Govind, "Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory", Journal of Chemical Theory and Computation 2015 11 (12), 5804-5809 DOI: 10.1021/acs.jctc.5b00763

Arons Jonathan

Caprioli, D. 2015, "Espresso" Acceleration of Ultra-high-energy Cosmic Rays, The Astrophysical Journal Letters, Volume 811, Issue 2, article id. L38, 5 pp.

Metzger, B. D.; Caprioli, D.; Vurm, I.; Beloborodov, A. M.; Bartos, I.; Vlasov, A. 2016, "Novae as Tevatrons: prospects for CTA and IceCube", Monthly Notices of the Royal Astronomical Society, Volume 457, Issue 2, p.1786-1795

Tchekhovskoy, A; Philippov, A; Spitkovsky, A 2016, "Three-dimensional analytical description of magnetized winds from oblique pulsars," Monthly Notices of the Royal Astronomical Society, Volume 457, Issue 3, p.3384- 3395

Cerutti, Benoît; Philippov, Alexander A.; Spitkovsky, Anatoly 2016, "Modelling high-energy pulsar light curves from first principles", Monthly Notices of the Royal Astronomical Society, Volume 457, Issue 3, p.2401-2414

Philippov, Alexander A.; Cerutti, Benoît; Tchekhovskoy, Alexander; Spitkovsky, Anatoly 2015, "Ab Initio Pulsar Magnetosphere: The Role of General Relativity," The Astrophysical Journal Letters, Volume 815, Issue 2, article id. L19, 5 pp.

Parfrey, Kyle; Spitkovsky, Anatoly; Beloborodov, Andrei M. 2016, "Torque Enhancement, Spin Equilibrium, and Jet Power from Disk-Induced Opening of Pulsar Magnetic Fields," The Astrophysical Journal, Volume 822, Issue 1, article id. 33, 13 pp

Forest, C. B.; Flanagan, K.; Brookhart, M.; Clark, M.; Cooper, C. M.; Désangles, V.; Egedal, J.; Endrizzi, D.; Khalzov, I. V.; Li, H.; Miesch, M.; Milhone, J.; Nornberg, M.; Olson, J.; Peterson, E.; Roesler, F.; Schekochihin, A.; Schmitz, O.; Siller, R.; Spitkovsky, A.; Stemo, A.; Wallace, J.; Weisberg, D.; Zweibel, E. 2015 "The Wisconsin Plasma Astrophysics Laboratory", Journal of Plasma Physics, Volume 81, Issue 5, article id. 345810501

Asta Mark

Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids, J. Ding, E. Ma, M. Asta and R. O. Ritchie, Scientific Reports 5 (2015), 17429.

Anomalous Structure-Property Relationships in Metallic Glasses through Pressure-Mediated Glass Formation, J. Ding, M. Asta and R. O. Ritchie, Physical Review B 93 (2016), 140204.

Asthagiri Dilip

D. Tomar, V. Weber, B. M. Pettitt, and D. Asthagiri, "Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of HelixâCoil Transition and HelixâHelix Assembly in a Deca-Alanine Peptide", Journal of Physical Chemistry B, vol 120, pp 69-76, 2016. [Manuscript download statistics: Manuscript accessed 337 times since appearing, January 2016]

Babikov Dmitri

1. A. Teplukhin and D. Babikov, âEfficient Method for Calculations of Ro-Vibrational States in Triatomic Molecules near Dissociation Threshold: Application to Ozoneâ, J. Chem. Phys. (in press), 2016.

2. A. Teplukhin and D. Babikov, âFull-Dimensional Model of Ozone Forming Reaction: Absolute Value of Recombination Rate Coefficient, its Pressure and Temperature Dependenciesâ, Phys. Chem. Chem. Phys. 18, 19194-19206, 2016.

3. A. Semenov and D. Babikov, âInelastic Scattering of Identical Molecules within Framework of the Mixed Quantum/Classical Theory: Application to Rotational Excitations in H2 + H2â, J. Phys. Chem. A 120, 3861-3866, 2016.

4. M. Ivanov, D. Babikov, âOn stabilization of scattering resonances in recombination reaction that forms ozoneâ, J. Chem. Phys. 144, 154301 (9 pages), 2016.

5. D. Babikov and A. Semenov, âRecent Advances in Development and applications of Mixed Quantum/Classical Theory for Inelastic Scatteringâ, feature article (invited), J. Phys. Chem. A 120, pp. 319-331, cover art, 2016.

Baden Scott

T. Nguyen and S. B. Baden, âLu factorization: Towards hiding communication overheads with a lookahead-free algorithm,â in Proceedings of the 2015 IEEE International Conference on Cluster Computing, CLUSTER â15, (Washington, DC, USA), pp. 394â397, IEEE Computer Society, 2015.

Bai Zhaojun

C. Jiang, Z. Bai, R. Scalettar, A fast selected inversion algorithm for Green's function calculation in many-body quantum Monte Carlo simulations, in the proceedings of the 30th IEEE International Parallel and Distributed Processing Symposium (IPDPS), May 2016

Bailey Stephen

Key final results from BOSS:

Alam et al 2016, http://arxiv.org/abs/1607.03155

Ross et al 2016, http://arxiv.org/abs/:1607.03145

Beutler et al 2016, http://arxiv.org/abs/1607.03149

Vargas-Magana et al 2016, in prep Satpathy et al 2016, http://arxiv.org/abs/1607.03148

Sanchez et al 2016, http://arxiv.org/abs/1607.03147

Grieb et al 2016, http://arxiv.org/abs/1607.03143

Beutler et al 2016, http://arxiv.org/abs/1607.03150

Meisner, Lang, and Schlegel 2016, http://arxiv.org/pdf/1603.05664v1.pdf

Balaji Pavan

"An Exploration of Optimization Algorithms for High Performance Tensor Completion," Shaden Smith, Jongsoo Park, and George Karypis, will appear at SC16

"Automating Wavefront Parallelization for Sparse Matrix Codes," Anand Venkat, Mahdi Soltan Mohammadi, Jongsoo Park, Hongbo Rong, Rajkishore Barik, Michelle Strout, and Mary Hall, will appear at SC16. (Best Paper candidate)

"Comparing Runtime Systems with Exascale Ambitions Using the Parallel Research Kernels," Rob F Van der Wijngaart, Abdullah Kayi, Jeff R Hammond, Gabriele Jost, Tom St John, Srinivas Sridharan, Timothy G Mattson, John Abercrombie, and Jacob Nelson, ISC-HPC 2016. http://rd.springer.com/chapter/10.1007/978-3-319-41321-1_17

"Design and Implementation of OpenSHMEM using OFI on the Aries interconnect," Kayla Seager, Sung-Eun Choi, James Dinan, Howard Pritchard, Sayantan Sur, appeared at OpenSHMEM 2016.

"One-Sided Interface for Matrix Operations using MPI-3 RMA: A Case Study with Elemental," Sayan Ghosh, Jeff Hammond, Antonio J Pena, Pavan Balaji, Assefaw H Gebremedhin, and Barbara Chapman, ICPP 2016.

"A Study of the Bucket-Exchange Pattern in the PGAS Model Using the ISx Integer Sort Mini- Application," Jacob Hemstad, Ulf R. Hanebutte, Ben Harshbarger, and Brad Chamberlain, to appear at PAW (SC16 workshop).

Balatsky Alexander

1) Towfiq Ahmed, Abul K Azad, Raja Chellappa, Amanda Higginbotham-Duque, Dana M Dattelbaum, Jian-Xin Zhu, David Moore, Matthias J Graf. Europhysics Letters, 114, 3, 37010 (2016)

2) Towfiq Ahmed, NA Modine, Jian-Xin Zhu, Applied Physics Letters, 107, 4, 043903, (2015)

3) Hobeom Kim, Jinwoo Byun, SangâHoon Bae, Towfiq Ahmed, JianâXin Zhu, Sungâ Joo Kwon, Yeongjun Lee, SungâYong Min, Christoph Wolf, HongâKyu Seo, Jongâ Hyun Ahn, TaeâWoo Lee, Advanced Energy Materials, 6, 12, (2016)

4) Aiping Chen, Jia-Mian Hu, Ping Lu, Tiannan Yang, Wenrui Zhang, Leigang Li, Towfiq Ahmed, Erik Enriquez, Marcus Weigand, Qing Su, Haiyan Wang, Jian- Xin Zhu, Judith L MacManus-Driscoll, Long-Qing Chen, Dmitry Yarotski, Quanxi Jia, Science Advances, 2, 6, (2016)

Banda Michael

1. Black, B.A., et al., Bulletin of Volcanology78, 57 (August 2016).

2.Blacklock, M., et al., Composites Part A: Applied Science and Manufacturing 85, 40-51 (June 2016).

3.Brodersen, C., & A. B. Roddy, American Journal of Botany 103(2), 184-188 (2016).

4.Brodersen, C., et al., Plant, Cell & Environment 39(2), 338-346 (2016).

5.Carlton, H. D., et al., Journal of the European Ceramic Society 36(1), 227-234 (2016).

6.Carlton, H. D., et al., Materials Science and Engineering A 651, 406-414 (January 2016).

7.Chen, Y., et al.,Journal of Nanobiotechnology 14(1), 23 (2016).

8.Chen, Y., et al., Applied Physics Letters 109(4), 041603 (2016).

9.Chen, Y., et al., J. Synchrotron Radiat. 23(5) (2016).

10.Earles, J., et al., Plant, Cell & Environment 39(2), 320-328 (2016).

11.Ferguson, J. C., et al., Carbon 96, 57-65 (1 2016).

12.Hedayat, A., et al., J. Synchrotron Radiat. 23(3), 777-782 (2016).

13.Hernández-Cruz, et al., Cement and Concrete Composites 68, 123-130 (4 2016).

14.Hochberg, U., et al., Plant, Cell & Environment 39(9), 1886-1864 (2016).

15.Jáuregui, E. J., et al., Bone 89, 7-15 (August 2016).

16.Leite, M.B., and P.J.M. Monteiro, Cement Contrete Res. 81, 38-48 (3 2016). 17. Li, M., et al., J. Appl. Phys. 120(7), 075105 (2016).

18. MacDowell, A., et al., AIP Conference Proceedings 1741, 050005 (2016).

19.Medici, E. F., et al., Fuel Cells, (April 6 2016).

20.Munoz-Saez, C., et al., Journal of Volcanology and Geothermal Research 325, 156-168 (October 2016).

21.Nouri, N., et al., International Journal of Heat and Mass Transfer 95, 535-539 (4 2016).

22.Parkinson, D. Y, et al.AIP Conference Proceedings 1741, 050001 (2016).

23.Wood, H.M., et al., Curr. Biol. 26(8), 1057-1061 (2016).

24. Jiawei X., et al., Scientific Reports 5,14903 (2015)

25. Yao L., et al., Applied Physics Letters 107, 181902 (2015);

26. Xian C., et al.,(2016) J. of the Mechanics and Physics of Solids. doi:10.1016/j.jmps.2016.02.009

27. Xian C., et al., Applied Physics Letters; 108, 211902 (2016);

28. Xian C., et al., MRS Bulletin, Volume 41, Issue 06, June 2016, pp 445-453

29. Dan Q., et el., 2016, Applied Physics Letters,

Bansil Arun

1. Ilya Belopolski, Su-Yang Xu, Daniel S. Sanchez, Guoqing Chang, Cheng Guo, Madhab Neupane, Hao Zheng, Chi-Cheng Lee, Shin-Ming Huang, Guang Bian, Nasser Alidoust, Tay-Rong Chang, BaoKai Wang, Xiao Zhang, Arun Bansil, Horng-Tay Jeng, Hsin Lin, Shuang Jia, and M. Zahid Hasan: âCriteria for Directly Detecting Topological Fermi Arcs in Weyl Semimetals,â Physical Review Letters 116, 066802 (2016)

2. Guoqing Chang, Su-Yang Xu, Hao Zheng, Chi-Cheng Lee, Shin-Ming Huang, Ilya Belopolski, Daniel S. Sanchez, Guang Bian, Nasser Alidoust, Tay-Rong Chang, Chuang-Han Hsu, Horng-Tay Jeng, Arun Bansil, Hsin Lin, and M. Zahid Hasan: âSignatures of Fermi Arcs in the Quasiparticle Interferences of the Weyl Semimetals TaAs and NbP,â Physical Review Letters 116, 066601 (2016).

3. Bahadur Singh, Hsin Lin, R. Prasad, and A. Bansil: âRole of surface termination in realizing well-isolated topological surface states within the bulk band gap in TlBiSe2 and TlBiTe2,â Physical Review B 93, 085113 (2016)

4. Shin-Ming Huang, Su-Yang Xu, Ilya Belopolski, Chi-Cheng Lee, Guoqing Chang, Tay-Rong Chang, BaoKai Wang, Nasser Alidoust, Guang Bian, Madhab Neupane, Daniel Sanchez, Hao Zheng, Horng- Tay Jeng, Arun Bansil, Titus Neupert, Hsin Lin, and M. Zahid Hasan: âNew type of Weyl semimetal with quadratic double Weyl fermions,â Proc. National Academy of Sciences 113, 1180 (2016)

5. R. S. Markiewicz, J. Lorenzana, G. Seibold and A. Bansil:âShort range smectic order driving long range nematic order: example of cuprates,â Nature Scientific Reports

6, 19678 (2016) 6. Hao Zheng, Su-Yang Xu, Guang Bian, Cheng Guo, Guoqing Chang, Daniel S. Sanchez, Ilya Belopolski, Chi-Cheng Lee, Shin-Ming Huang, Xiao Zhang, Raman Sankar, Nasser Alidoust, Tay- Rong Chang, Fan Wu, Titus Neupert, Fangcheng Chou, Horng-Tay Jeng, Nan Yao, Arun Bansil, Shuang Jia, Hsin Lin, and M. Zahid Hasan: âAtomic-Scale Visualization of Quantum Interference on a Weyl Semimetal Surface by Scanning Tunneling Microscopy,â ACS Nano 10, 1378 (2016)

7. Feng-Chuan Chuang, Chia-Hsiu Hsu, Hsin-Lei Chou, Christian P. Crisostomo, Zhi-Quan Huang, Shih-Yu Wu, Chien-Cheng Kuo, Wang-Chi V. Yeh, Hsin Lin, and Arun Bansil: âPrediction of two- dimensional topological insulator by forming a surface alloy on Au/Si(111) substrate,â Physical Review B 93, 035429 (2016).

8. K. Suzuki, B. Barbiellini, Y. Orikasa, S. Kaprzyk, M. Itou, K. Yamamoto, Yung Jui Wang, H. Hafiz, Y. Uchimoto, A. Bansil, Y. Sakurai and H. Sakurai: âNon-destructive measurement of in-operando lithium concentration in batteries via x-ray Compton scattering,â J. Applied Physics 119, 025103 (2016).

9. Chia-Hsiu Hsu, Zhi-Quan Huang, Christian P. Crisostomo, Liang-Zi Yao, Feng-Chuan Chuang, Yu-Tzu Liu, Baokai Wang, Chuang-Han Hsu, Chi-Cheng Lee, Hsin Lin and Arun Bansil: âTwo- dimensional Topological Crystalline Insulator Phase in Sb/Bi Planar Honeycomb with Tunable Dirac Gap,â Nature Scientific Reports 6,18993 (2016)

10. Tay-Rong Chang, Su-Yang Xu, Guoqing Chang, Chi-Cheng Lee, Shin-Ming Huang, BaoKai Wang, Guang Bian, Hao Zheng, Daniel S. Sanchez, Ilya Belopolski, Nasser Alidoust, Madhab Neupane, Arun Bansil, Horng-Tay Jeng, Hsin Lin and M. Zahid Hasan: âPrediction of an arc-tunable Weyl Fermion metallic state in MoxW1-xTe2,â Nature Communications 7, 10639 (2016)

11. Mukes Kapilashrami, Yung Jui Wang, Xin Li, Per-Anders Glans, Mei Fang, Anastasia V. Riazanova, Lyubov M. Belova, K. V. Rao, Yi Luo, Bernardo Barbiellini, Hsin Lin, Robert Markiewicz, Arun Bansil, Zahid Hussain, Jinghua Guo: âUnderstanding the magnetic interaction between intrinsic defects and impurity ions in room-temperature ferromagnetic Mg1-xFexO thin films,â Journal of PhysicsâCondensed Matter 28, 156002 (2016)

Barari Ghazal

Barari,* G.; Koroglu, B.; Masunov, A.E.; Vasu,+ S. âProducts and Pathways of Aldehydes Oxidation in the Negative Temperature Coefficient Regionâ J. Energy Resour. Technol. 139(1), 012203, 2016 (IF=1.35)

Baron Edward

Hernandez Santisteban, Juan V., Knigge, Christian, Littlefair, Stuart P., Breton, Rene P., Dhillon, Vikram S., Gaensicke, Boris T., Marsh, Thomas R., Pretorius, Magaretha L., Southworth, John, & Hauschildt, Peter H. 2016, Nature, An irradiated brown-dwarf companion to an accreting white dwarf.

S. Wedemeyer, T. Bastian, R. Brajsa, H. Hudson, G. Fleishman, M. Loukitcheva, B. Fleck, E. P. Kontar, B. De Pontieu, P. Yagoubov, S. K. Tiwari, R. Soler, J. H. Black, P. Antolin, E. Scullion, S. Gunar, N. Labrosse, H.-G. Ludwig, , A. O. Benz, S. M. White, P. Hauschildt, J. G. Doyle, V. M. Nakariakov, T. Ayres, P. Heinzel, M. Karlicky, T. Van Doorsselaere, D. Gary, C. E. Alissandrakis, A. Nindos, S. K. Solanki, L. Rouppe van der Voort, M. Shimojo, Y. Kato, T. Zaqarashvili, E. Perez, C. L. Selhorst, & M. Barta, 2016, Solar Science with the Atacama Large Millimeter/Submillimeter Array - A New View of Our Sun Space Science Reviews, 200, pp1-73, 10.1007/s11214-015-0229-9.

John E. Gizis, Zachary Marks, & Peter H. Hauschildt, 2016, M dwarfs and the fraction of high carbon-to-oxygen stars in the solar neighbourhood, Monthly Notices of the Royal Astronomical Society, 455, pp3824-3828, 10.1093/mnras/stv2479.

N. M. Kostogryz, I. Milic, S. V. Berdyugina, & P. H. Hauschildt, 2016, Center-to-limb variation of intensity and polarization in continuum spectra of FGK stars for spherical atmospheres, Astronomy and Astrophysics, 86, A87, 10.1051/0004-6361/201527598.

Hernandez Santisteban, Juan V., Knigge, Christian, Littlefair, Stuart P., Breton, Rene P., Dhillon, Vikram S., Gaensicke, Boris T., Marsh, Thomas R., Pretorius, Magaretha L., Southworth, John, & Hauschildt, Peter H. 2016, Nature, An irradiated brown-dwarf companion to an accreting white dwarf.

S. Wedemeyer, T. Bastian, R. Brajsa, H. Hudson, G. Fleishman, M. Loukitcheva, B. Fleck, E. P. Kontar, B. De Pontieu, P. Yagoubov, S. K. Tiwari, R. Soler, J. H. Black, P. Antolin, E. Scullion, S. Gunar, N. Labrosse, H.-G. Ludwig, , A. O. Benz, S. M. White, P. Hauschildt, J. G. Doyle, V. M. Nakariakov, T. Ayres, P. Heinzel, M. Karlicky, T. Van Doorsselaere, D. Gary, C. E. Alissandrakis, A. Nindos, S. K. Solanki, L. Rouppe van der Voort, M. Shimojo, Y. Kato, T. Zaqarashvili, E. Perez, C. L. Selhorst, & M. Barta, 2016, Solar Science with the Atacama Large Millimeter/Submillimeter Array - A New View of Our Sun Space Science Reviews, 200, pp1-73, 10.1007/s11214-015-0229-9.

John E. Gizis, Zachary Marks, & Peter H. Hauschildt, 2016, M dwarfs and the fraction of high carbon-to-oxygen stars in the solar neighbourhood, Monthly Notices of the Royal Astronomical Society, 455, pp3824-3828, 10.1093/mnras/stv2479.

N. M. Kostogryz, I. Milic, S. V. Berdyugina, & P. H. Hauschildt, 2016, Center-to-limb variation of intensity and polarization in continuum spectra of FGK stars for spherical atmospheres, Astronomy and Astrophysics, 86, A87, 10.1051/0004-6361/201527598.

Bartels Ludwig

Uniaxial Elastic Tuning of the Photoluminescent andRaman Response of Chemical Vapor Deposition MX2 Sarah Bobek, Mark Micklich, David Barroso, Ariana Nguyen, Sahar Naghibi Alvillar, William Coley, Aimee Martinez, Dominic Martinez-Ta, Edward Benavidez, Duy Le, Talat Raman, Ludwig Bartels Department of Chemistry and Materials Science & Engineering Program, University of California,Riverside, California 92521, USA

Baruah Tunna

1. Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT, Tunna Baruah, Amanda Garnica, Marina Paggen, Luis Basurto and Rajendra R. Zope, J. Chem. Phys. 144, 144304 (2016).

2. Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna, L. Basurto, Rajendra R. Zope, Tunna Baruah, Chem. Phys. 469, 1 (2016).

3. Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules, M. R. Pederson, T. Baruah, D-Y. Cao, L. Basurto, Journal of Chemical Physics, 144, 164117 (2016), http://dx.doi.org/10.1063/1.4947042.

Batista Victor

1) ACS Catalysis 5: 7104-7113 (2015) Mechanism of Manganese-Catalyzed Oxygen Evolution from Experimental and Theoretical Analyses of 18O Kinetic Isotope Effects, Sahr Khan, Ke Yang, M. Zahid Ertem, Victor S. Batista and Gary W. Brudvig.

2) J. Phys. Chem. A 120: 1919-1927 (2016) Assessment of DFT for Computing Sum Frequency Generation Spectra of an Epoxydiol and a Deuterated Isotopologue at Fused Silica/Vapor Interfaces, Hilary M. Chase, Benjamin Rudshteyn, Brian T. Psciuk, Mary Alice Upshur, Benjamin F. Strick, Regan J. Thomson, Victor S. Batista, and Franz M. Geiger.

3) J. Phys. Chem. C 120: 1657-1665 (2016) Orientation of Cyano-Substituted Bipyridine Re (I) fac- Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces, Melissa L. Clark, Benjamin Rudshteyn, Aimin Ge, Steven A. Chabolla, Charles W. Wachan, Brian T. Psciuk, Jia Song, Gabriele Canzi, Tianquan Lian, Victor S. Batista and Clifford P. Kubiak.

4) Sci. Rep. 6: 19940, 1-16 (2016) Allosteric Pathways in the PPARÎ-RXRα nuclear receptor complex, Clarisse G. Ricci, Rodrigo L. Silveira, Ivan Rivalta, Victor S. Batista & Munir S. Skaf

5) Biochemistry 55: 981â984 (2016) The S3 State of the O2-Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS and Femtosecond X-ray Diffraction, Mikhail Askerka, Jimin Wang, David J. Vinyard, Gary W. Brudvig, and Victor S. Batista.

6) Theor. Chem. Acc. 135: 110 (2016) Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment, Andrea Bonvicini, Baptiste Demoulin, Salvatore F Altavilla, Artur Nenov, Mohsen MT El-Tahawy, Javier Segarra-Martí, Angelo Giussani, Victor S Batista, Marco Garavelli, Ivan Rivalta.

7) J. Phys. Chem. C 120: 12578-12589 (2016). Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal A Rotationally Fluid Adsorption State of α-Pinene on Silica, Junming Ho, Brian T. Psciuk, Hilary Chase, Benjamin Rudshteyn, Mary Alice Upshur; Li Fu; Regan J. Thomson, Hong-Fei Wang, Franz M. Geiger, and Victor S. Batista.

8) Method. Enzymol. 577: 443-481 (2016) The MoD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes, Mikhail Askerka, Junming Ho, Enrique R. Batista, Jose A. Gascon and Victor S. Batista.

9) Biochemistry 55: 4432-4436 (2016) Ammonia binding in the second coordination sphere of the oxygen-evolving complex of Photosystem II, David J. Vinyard, Mikhail Askerka, Richard J. Debus, Victor S. Batista and Gary W. Brudvig.

10) ACS Biomat Sci Eng: In Press. (2016) Fabrication of modularly functionalizable microcapsules using protein-based technologies, Ashley C. Schloss, Wei Liu, Danielle M. Williams, Gilad Kaufman, Heidi P. Hendrickson, Benjamin Rudshteyn, Li Fu, Hong-Fei Wang, Victor S. Batista, Chinedum Osuji, Elsa C. Y. Yan, and Lynne Regan.

1) J. Chem. Theory Comput 11: 5888â5896 (2015). Computational Design of Intrinsic Molecular Rectifiers based on Asymmetric Functionalization of N-phenylbenzamide, Wendu Ding, Matthiew Koepf, Christopher Koenigsmann, Arunabh Batra, Latha Venkataraman, Christian Negre, Gary W. Brudvig, Robert H. Crabree, Charles A. Schmuttemnaer and Victor S. Batista.

2) Chem. Comm. 52: 2972-2975 (2016) Molecular Titanium-Hydroxamate Complexes as Models for TiO2 Surface Binding, Bradley Brennan, Jeffrey Chen, Benjamin Rudshteyn, Subhajyoti Chaudhuri, Brandon Mercado, Victor S Batista, Robert H Crabtree, Gary Brudvig.

3) New J. Chem. 40: 1974-1981 (2016) Facile solvolysis of a surprisingly twisted tertiary amide, Aaron J. Bloomfield, Subhajyoti Chaudhuri, Brandon Q. Mercado, Victor S. Batista and Robert H. Crabtree.

4) J. Am. Chem. Soc. 138: 884-892 (2016) Ultrafast Photoinduced Interfacial Proton Coupled Electron Transfer from CdSe Quantum Dots to 4,4-Bipyridine, Jinquan Chen, Kaifeng Wu, Benjamin Rudshteyn, Yanyan Jia, Wendu Ding, Zhao-Xiong Xie, Victor S. Batista, and Tianquan Lian

5) J. Phys. Chem. A 120: 3260â3269 (2016) A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics, Xiangmeng Kong, Andreas Markmann, and Victor S Batista.

6) J. Am. Chem. Soc. 138: 5511-5514 (2016) Solution Structures of Highly Active Molecular Ir Water- Oxidation Catalysts from Density Functional Theory Combined with High-Energy Xâray Scattering and EXAFS Spectroscopy, Ke R. Yang, Adam J. Matula, Gihan Kwon, Jiyun Hong, Stafford W. Sheehan, Julianne M. Thomsen, Gary W. Brudvig, Robert H. Crabtree, David M. Tiede, Lin X. Chen, and Victor S. Batista.

7) Phys. Rev. Lett. 116, 217601 (2016) Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces, Mikhail Askerka, Reinhard J. Maurer Victor S. Batista and John C. Tully.

8) J. Phys. Chem. C 120: 20970â20977 (2016) Surface-Induced Anisotropic Binding of a Rhenium CO2-Reduction Catalyst on Rutile TiO2 (110) Surfaces, Aimin Ge, Benjamin Rudshteyn, Brian T. Psciuk, Dequan Xiao, Jai Song, Chantelle L. Anfuso, Allen M. Ricks, Victor S. Batista and Tianquan Lian.

9) New J. Chem. 40: 7373-7378 (2016) Structureâfunction relationships in single molecule rectification by N-phenylbenzamide derivatives, Christopher Koenigsmann, Wendu Ding, Matthieu Koepf, Arunbah Batra, Latha Venkataraman, Christian F.A. Negre, Gary W. Brudvig, Robert H. Crabtree, Victor S. Batista, Charles A. Schmuttenmaer.

10) Nano Energy 26: 677-691 (2016) Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors, Supratik Kar, Natalia Sizochenko, Lucky Ahmed, Victor S. Batista, Jerzy Leszczynski.

11) ACS Catalysis 6: 5371-5377 (2016) Heterogenized Iridium Water-Oxidation Catalyst from a Silatrane Precursor, Kelly L. Materna, Benjamin Rudshteyn, Bradley J. Brennan, Morgan H. Kane, Aaron J. Bloomfield, Daria L. Huang, Dimitar Y. Shopov, Victor S. Batista, Robert H. Crabtree, and Gary W. Brudvig

12) J. Am. Chem. Soc. 138: 10978-10985 (2016) Fundamental Role of Oxygen Stoichiometry in Controlling the Band Gap and Reactivity of Cupric Oxide Nanosheets, Zachary S. Fishman, Benjamin Rudshteyn, Yulian He, Bolun Liu, Subhajyoti Chaudhuri, Mikhail Askerka, Gary L. Haller, Victor S. Batista, Lisa D. Pfefferle.

13) J. Phys. Chem. C 120: 20006-20015 (2016) Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors, Jian-Hua Bao, Lars Gundlach, Zhihao Yu, Jason B. Benedict, Robert C. Snoeberger, Victor S. Batista, Philip Coppens, and Piotr Piotrowiak.

Bazavov Alexei

H.-T. Ding, S. Mukherjee, H. Ohno. P. Petreczky, H.-P. Schadler, Phys.Rev. D92 (2015) 074043 A. Bazavov, N, Brambilla, H.-T. Ding, P. Petreczky, H.-P. Schadler, A. Vairo, J. Weber, Phys. Rev. D 93 (2016) 114502

Bell John

Brian Friesen, Ann Almgren, Zarija Lukic, Gunther Weber, Dmitriy Morozov, Vincent Beckner, Marcus Day, "In situ and in-transit analysis of cosmological simulations," Computational Astrophysics and Cosmology, 3:4, 2016.

A. J. Aspden, J. B. Bell, M. S. Day and F. N. Egolfopoulos, "Turbulence-Flame Interactions in Lean Premixed Dodecane Flames," to appear in the Proceedings of the Combustion Institute.

Wahid Bhimji, Debbie Bard, Melissa Romanus, David Paul, Andrey Ovsyanikov, Brian Friesen, Matt Bryson, Joaquin Correa, Glenn K. Lockwood, Vakho Tsulaia, Suren Byna, Steve Farrell, Doga Gursoy, Chris Daley, Vincent Beckner, Brian van Straalen, Nicholas J. Wright, Katie Antypas, Prabhat, "Accelerating Science with the NERSC Burst Buffer Early User Program," CUG 2016.

D. Unat, T. Nguyen, W. Zhang, M. N. Farooqi, B. Bastem, G. Michelogiannakis, A. Almgren, and J. Shalf, "TiDA: High-Level Programming Abstractions for Data Locality Management," High Performance Computing: 31st International Conference, ISC High Performance 2016, Springer, pp 116-135, 2016.

Max P. Katz, Michale Zingale, Alan C. Calder, F. Douglas Swesty, Ann S. Almgren, Weiqun Zhang, "White Dwarf Mergers on Adaptive Meshes. I. Methodology and Code Verification", Astrophysical Journal, 819, 94, 2016.

W. Schmidt, J.F. Engels, J.C. Niemeyer, A.S. Almgren, "Hot and Turbulent Gas in Clusters," Monthly Notices of the Royal Astronomical Society, 459(1), 701-719, 2016

M. Zingale, A. Jacobs, A. Almgren, J. Bell, A. Nonaka, C. Malone, S. Woosley "Understanding Ignition in Type Ia Supernovae", 25rd International Colloquium on the Dynamics of Explosions and Reactive Systems, Leeds, UK, August 2-7, 2015.

Bellan Josette

1. "Numerical Simulation of Jet Injection and Species Mixing under High-Pressure Conditions", (A. Gnanaskandan and J. Bellan), accepted for publication in the Journal of Physics

Benedek Roy

H. Iddir, J. Bareno, and R. Benedek Stability of Li- and Mn-Rich Layered-Oxide Cathodes within the First-Charge Voltage Plateau Journal of the Electrochemical Society Volume 163 pages A1784-A1789 (2016)

Hakim Iddir,...,Roy Benedek Pristine-state structure of lithium-ion-battery cathode material Li1.2Mn0.4Co0.4O2 derived from NMR bond pathway analysis Journal of Materials Chemistry A Volume: 3 Issue: 21 Pages: 11471-11477 (2015)

Berg Larry

Zhao, C., M. Huang, J. D. Fast, L. K. Berg, Y. Qian, A. Guenther, D. Gu, M. Shrivastava, Y. Liu, S. Walters, G. Pfister, J. Jin, J. E. Shilling, C. Warneke, 2016: Sensitivity of biogenic volatile organic compounds (BVOCs) to land surface parameterizations and vegetation distribution in California. Geosci. Model. Dev., doi:10.5194/gmd-g-1959-2016.

Qian, Y., H. Yan, L. K. Berg, S. M. Hagos, Z. Feng, B. Yang, and M. Huang, 2016: Assessing impacts of PBL and surface layer schemes in simulation the surface atmosphere interactions in precipitation over the tropical ocean using observations from AMIE/DYNAMO. J. Climate, doi: 10.1175/JCLI-D-16.0040.1.

Berhanu Workalemahu

Chemical Reaction CO+OH center dot -> CO2+H-center dot Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces By:Masunov, AE Wait, E ; Vasu, SS JOURNAL OF PHYSICAL CHEMISTRY A Volume: 120 Issue: 30 Pages: 6023-6028

Report on the sixth blind test of organic crystal structure prediction methods By:Reilly, AM ; Cooper, RI ; Adjiman, CS ; Bhattacharya, S ; Boese, AD ; Brandenburg, JG ; Bygrave, PJ ; Bylsma, R ; Campbell, JE ; Car, R ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS Volume: 72 Pages: 439-459 Part: 4

Special Issue: SI New Two-Photon Absorbing BODIPY-Based Fluorescent Probe: Linear Photophysics, Stimulated Emission, and Ultrafast Spectroscopy By:Sui, BL ; Bondar, MV ; Anderson, D ; Rivera-Jacquez, HJ ; Masunov, AE ; Belfield, KD JOURNAL OF PHYSICAL CHEMISTRY C Volume: 120 Issue: 26 Pages: 14317-14329

Bernardi Marco

M. Bernardi and J. C. Grossman, Computer Calculations across Time and Length Scales in Photovoltaics, Energy and Environmental Science, 9, 2197 (2016). DOI:10.1039/C6EE01010E M. Bernardi, First-principles dynamics of electrons and phonons, European Journal of Physics B(2016), Accepted, in press, arXiv:1607.00080v1

Beste Ariana

Jonathan E. Sutton, Steven H. Overbury, and Ariana Beste, Coadsorbed Species Explain the Mechanism of Methanol Temperature-Programmed Desorption on CeO2(111), JPC C 2016, 120, 7241â7247

Ariana Beste and Steven H. Overbury, Dehydrogenation of Methanol to Formaldehyde Catalyzed by Pristine and Defective Ceria Surfaces, Phys. Chem. Chem. Phys. 2016, 18, 9990-9998 -

Ariana Beste and Steven H. Overbury, Pathways for Ethanol Dehydrogenation and Dehydration Catalyzed by Ceria (111) and (100) Surfaces, J. Phys. Chem. C (2015), 119, 2447-2455

Bethel Edward (Wes)

A C. Bauer, H Abbasi, J Ahrens, H Childs, B Geveci, S Klasky, K Moreland, P O'Leary, V Vishwanath, B Whitlock, and E. W. Bethel. In Situ Methods, Infrastructures, and Applications on High Performance Computing Platforms, a State-of-the-art (STAR) Report. Computer Graphics Forum, Proceedings of Eurovis 2016, 35(3), June 2016. LBNL-1005709.

O. Rubel, B. Loring, J. L. Vay, D. P. Grote, R. Lehe, S. Bulanov, H. Vincenti, and E. W. Bethel. WarpIV: In Situ Visualization and Analysis of Ion Accelerator Simulations. IEEE Computer Graphics and Applications, 36(3):22--35, May 2016. LBNL-1005719. Peer-reviewed Conference Proceedings

U Ayachit, A Bauer, E P. N. Duque, G Eisenhauer, N Ferrier, J Gu, K Jansen, B Loring, Z Lukic, D Morozov, P O'Leary, M Rasquin, A Sim, V Vishwanath, G H. Weber, B Whitlock, M Wolf, K. J. Wu, and E. W. Bethel. Performance Analysis, Design Considerations, and Applications of Extreme-scale In Situ Infrastructures. In Proceedings of SC16, November 2016.

M Kerber, D Morozov, and A Nigmetov. Geometry helps to compare persistence diagrams. In Proceedings of Algorithm Engineering and Experiments (ALENEX), 2016.

P Koanantakool, A Azad, A Buluc, D Morozov, S Y Oh, L Oliker, and K Yelick. Communication- avoiding parallel sparse-dense matrix-matrix multiplication. In Proceedings of International Parallel and Distributed Processing Symposium (IPDPS), 2016.

D Morozov and Z Lukic. Master of puppets: Cooperative multitasking for in situ processing. In Proceedings of High-Performance Parallel and Distributed Computing (HPDC), 2016.

B J. Whitlock, J R. Forsythe, and S M. Legensky. In Situ Infrastructure Enhancements for Data Extract Generation. In 54th AIAA Aerospace Sciences Meeting, SciTech 2016, pages 1--12, January 2016.

A Wissink, J Sitaraman, B Jayaraman, B Roget, V K. Lakshminarayan, M A. Potsdam, R Jain, A Bauer, and R Strawn. Recent Advancements in the Helios Rotorcraft Simulation Code. In 54th AIAA Aerospace Sciences Meeting, SciTech 2016, pages 1--22, January 2016.

W Bhimji, D Bard, M Romanus, D Paul, A Ovsyannikov, B Friesen, M Bryson, J Correa, G. K. Lockwood, V Tsulaia, S Byna, S Farrell, D Gursoy, C Daley, V Beckner, B Van Straalen, D Trebotich, C Tull, G. H. Weber, N. J. Wright, K Antypas, and Prabhat. Accelerating Science with the NERSC Burst Buffer Early User Program. In CUG2016 Proceedings, 2016.

U Ayachit, B Whitlock, M Wolf, B Loring, B Geveci, D Lonie, and E. W. Bethel. The SENSEI Generic In Situ Interface. In Proceedings of In Situ Infrastructures for Enabling Extreme-scale Analysis and Visualization (ISAV 2016), Salt Lake City, UT, USA, Nov 2016

E. W Bethel, M Greenwald, K Kleese van Dam, M Parashar, S M. Wild, and H. S Wiley. Management, Analysis, and Visualization of Experimental and Observational Data â The Convergence of Data and Computing. In Proceedings of the 2016 IEEE 12th International Conference on eScience, Baltimore, MD, USA, October 2016

T. Perciano, D.M. Ushizima, E.W. Bethel, Y.D. Mizrahi, D. Parkinson, J.A. Sethian. Reduced- complexity image segmentation under parallel Markov random field formulation using graph partitioning, 2016.

Murugesan, S., Bouchard, K., Brown, J. A., Hamann, B., Seeley, W. W., Trujillo, A., and Weber, G. H., Brain Modulyzer: Interactive visual analysis of functional brain connectivity, in: IEEE Transactions on Computational Biology and Bioinformatics, 2016, doi: 10.1109/TCBB.2016.2564970,

H Nguyen, D. Stone and E. W. Bethel, Statistical Projections for Multi-dimensional Visual Data Exploration. IEEE Symposium on Large Data Analysis and Visualization, Oct 2016, Baltimore MD.

Bhattacharjee Amitava

Yi-Min Huang and A. Bhattacharjee, âTurbulent Magnetohydrodynamic Reconnection Mediated by the Plasmoid Instability,â Astrophys. J. 818, 20 (2016).

F. Ebrahimi and R. Raman, âLarge-volume flux closure during plasmoid-mediated reconnection in coaxial helicity injection,â Nuclear Fusion Lett. 56, 044002 (2016).

F. Ebrahimi and E. G. Blackman, âRadially dependent large-scale dynamos in global cylindrical shear flows and the local cartesian limit,â Mon. Not. R. Astron. Soc. 459, 1422-1431 (2016)

P. Bhat, F. Ebrahimi and E. G. Blackman, âLarge-scale dynamo action precedes turbulence in shearing box simulations of the magnetorotational instability,â Mon. Not. R. Astron. Soc. 462, 818 (2016)

Y. Zhou, Y.-M. Huang, H. Qin, and A Bhattacharjee, âFormation of current singularity in a topologically constrained plasma,â Phys. Rev. E 93, 023205 (2016)

Biswas Koushik

1. C. M. Fang and K. Biswas, Quaternary Iodides A(BaSr)I5:Eu2+ (A = K, Cs) as Scintillators for Radiation Detection, J. Phys. Chem. C 120, 1225 (2016).

2. B. Kang and K. Biswas, Carrier Self-trapping and Luminescence in Intrinsically Activated Scintillator: Cesium Hafnium Chloride (Cs2HfCl6), J. Phys. Chem. C 120, 12187 (2016).

3. B. Kang, C. M. Fang, anf K. Biswas, A first-principles based study of ns2 containing ternary iodides and their possibility of scintillation, J. Phys. D: Appl. Phys. 49, 395103 (2016).

Blanquart Guillaume

N. Burali, S. Lapointe, B. Bobbitt, G. Blanquart, and Y. Xuan. Assessment of the constant non-unity lewis number assumption in chemically-reacting flows. Combustion Theoryand Modelling, pages 1 - 26, 2016.

Bonoli Paul

L. A. Berry, E. F. Jaeger, C. K. Phillips, C. H. Lau, N. Bertelli, and D. L. Green, "A Generalized Plasma Dispersion Function for Electron Damping in Tokamak Plasmas", submitted to Physics of Plasmas (2016).

N. Bertelli, E.F. Jaeger, J.C. Hosea, C.K. Phillips, L. Berry, P.T. Bonoli, S.P. Gerhardt, D. Green, B. LeBlanc, R.J. Perkins C.M. Qin, R.I. Pinsker, R. Prater, P.M. Ryan, G. Taylor, E.J. Valeo, J.R. Wilson, J.C. Wright and X.J. Zhang, "Full wave simulations of fast wave efficiency and power losses in the scrape-off layer of tokamak plasmas in mid/high harmonic and minority heating regimes", Nuclear Fusion 56 016019 (2016).

H. Kohno, J. R. Myra, and D. A. DâIppolito, "Erratum: Numerical investigation of fast-wave propagation and radio-frequency sheath interaction with a shaped tokamak wall [Physics of Plasmas 22, 072504 (2015)]," Physics of Plasmas 23, 089901 (2016).

Yu.V. Petrov and R.W. Harvey, "A Fully-Neoclassical Finite-Orbit-Width Version of the CQL3D Fokker-Planck code", Plasma Physics and Controlled Fusion 58 115001 (2016).

Borrill Julian

D. Poletti and the POLARBEAR collaboration (2016) arXiv:1608.01624, submitted to Astronomy and Astrophysics.

E. Baxter et al., "Joint measurement of lensingâgalaxy correlations using SPT and DES SV data." 461 MNRAS 4099. 2016.

B. Soergel et al., "Detection of the kinematic Sunyaev-Zel'dovich effect with DES Year 1 and SPT." 461 MNRAS 3172. 2016.

D. Kirk et al., "Cross-correlation of gravitational lensing from DES Science Verification data with SPT and Planck lensing." 459 MNRAS 21. 2016.

T. Giannantonio et al., "CMB lensing tomography with the DES Science Verification galaxies." 456 MNRAS 321. 2016.

Title: Planck intermediate results. XXXIX. The Planck list of high-redshift source candidates Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XL. The Sunyaev-Zeldovich signal from the Virgo cluster Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLI. A map of lensing-induced B-modes Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLII. Large-scale Galactic magnetic fields Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLIII. The spectral energy distribution of dust in clusters of galaxies Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLIV. The structure of the Galactic magnetic field from dust polarization maps of the southern Galactic cap Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLV. Radio spectra of northern extragalactic radio sources Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLVI. Reduction of large-scale systematic effects in HFI polarization maps and estimation of the reionization optical depth Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLVII. Constraints on reionization history Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLVIII. Disentangling Galactic dust emission and cosmic infrared background anisotropies Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLIX. Parity-violation constraints from polarization data Authors: Planck Collaboration Reference: Astronomy & Astrophysics

[1] B. Friesen, A. Almgren, Z. Lukic, G. Weber, D. Morozov, V. Beckner and M. Day. "A framework for in situ and in-transit analysis of cosmological simulations." Computational Astrophysics and Cosmology, 3:4 (2016)

[2] D. Morozov and Z. Lukic. "Master of Puppets: Cooperative Multitasking for In Situ Processing." High-Performance Parallel and Distributed Computing, HPDC16:285 (2016)

[3] W. Bhimji et al. "Accelerating Science with the NERSC Burst Buffer Early User Program." Cray User Group, https://publications.lbl.gov/islandora/object/ir%3A1005736 (2016)

[4] Ananth Tenneti, Nickolay Y. Gnedin, Yu Feng, "Impact of Baryonic Physics on Intrinsic Alignments", ApJ 2016, in press

Boughezal Radja

R. Boughezal, J. M. Campbell, R.K. Ellis, C. Focke, W. T. Giele, X. Liu, F. Petriello ``Z-boson production in association with a jet at next-to-next-to-leading order in perturbative QCD" Phys.Rev.Lett. 116 (2016) no.15, 152001

R. Boughezal, X. Liu, F. Petriello ``A comparison of NNLO QCD predictions with 7 TeV ATLAS and CMS data for V V+jet processes" Phys.Lett. B760 (2016) 6-13

R. Boughezal, X. Liu, F. Petriello ``W-boson plus jet differential distributions at NNLO in QCD" To appear in Phys. Rev. D

R. Boughezal, X. Liu, F. Petriello ``Phenomenology of the Z-boson plus jet process at NNLO" To appear in Phys. Rev. D

J.R. Andersen et al ``Les Houches 2015: Physics at TeV Colliders Standard Model Working Group Report" arXiv:1605.04692

R. Boughezal, J. M. Campbell, R.K. Ellis, C. Focke, W. T. Giele, X. Liu, F. Petriello, C. Williams ``Color Singlet Production at NNLO in MCFM" To appear in EPJ C

M.L. Mangano et al ``Physics at a 100 TeV pp collider: Standard Model processes" arXiv:1607.01831 G. Abelof, R. Boughezal, X. Liu, F. Petriello ``Single-inclusive jet production in electron-nucleon collisions through next-to-next-to-leading order in perturbative QCD " To appear in Phys. Lett. B

Bourg Ian

Kwon K.D., Newton A.G. Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential. Geochim. Cosmochim. Acta 190, 100-114 (2016). (doi: 10.1016/j.gca.2016.06.021)

Kwon K.D., Sposito G. Mechanistic understanding of metal sorption by phyllomanganates through density functional theory. In: Advances in the Environmental Biogeochemistry of Manganese Oxides, American Chemical Society, pp. 51-64 (2015). (doi: 10.1021/bk-2015- 1197.ch003)

Newton A.G., Kwon K.D., Cheong D.K. Edge structure of montmorillonite from atomistic simulations. Minerals 6, 25 (2016). (doi:10.3390/min6020025)

Tournassat C., Bourg I.C., Holmboe M., Sposito G., Steefel C.I. Molecular dynamics simulations of anion exclusion in clay interlayer nanopores. Clays and Clay Minerals, in press (2016). (doi:10.1346/CCMN.2016.0640403) address: http://www.ingentaconnect.com/content/cms/ccm/pre-prints/content-ccm-1067)

Tinnacher R.M., Holmboe M., Tournassat C., Bourg I.C., Davis J.A. Ion adsorption and diffusion in smectite: Molecular, pore, and continuum scale views. Geochimica et Cosmochimica Acta 177, 130-149 (2016). (doi: 10.1016/j.gca.2015.12.010)

Bowen Benjamin

{fischer2016accessible, title={An accessible, scalable ecosystem for enabling and sharing diverse mass spectrometry imaging analyses}, author={Fischer, Curt R and Ruebel, Oliver and Bowen, Benjamin P}, journal={Archives of Biochemistry and Biophysics}, volume={589}, pages={18--26}, year={2016}, publisher={Academic Press} }

@article{louie2016localizing, title={Localizing metabolic synthesis in microbial cultures with kinetic mass spectrometry imaging (kMSI)}, author={Louie, Katherine and Bowen, Benjamin and Lau, Rebecca and Northen, Trent}, journal={bioRxiv}, pages={050658}, year={2016}, publisher={Cold Spring Harbor Labs Journals} }

@article{yao2015scidb, title={SciDB for High-Performance Array-Structured Science Data at NERSC}, author={Yao, Yushu and Bowen, Benjamin P and Baron, Dalya and Poznanski, Dovi}, journal={Computing in Science \& Engineering}, volume={17}, number={3}, pages={44--52}, year={2015}, publisher={AIP Publishing} }

@article{yao2015analysis, title={Analysis of Metabolomics Datasets with High-Performance Computing and Metabolite Atlases}, author={Yao, Yushu and Sun, Terence and Wang, Tony and Ruebel, Oliver and Northen, Trent and Bowen, Benjamin P}, journal={Metabolites}, volume={5}, number={3}, pages={431--442}, year={2015}, publisher={Multidisciplinary Digital Publishing Institute} }

Bower Geoffrey

G. C. Bower, D. Whysong, S. Blair, S. Croft, G. Keating, C. Law, P. K. G. Williams, and M. C. H. Wright,The Allen Telescope Array Pi GHz Sky Survey II. Daily and Monthly Monitoring for Transients and Variability in theBootes Field, ApJ , vol. 739, p. 76, Oct. 2011

A. P. V. Siemion, G. C. Bower, G. Foster, P. L. McMahon, M. I. Wagner, D. Werthimer, D. Backer, J. Cordes,and J. van Leeuwen, The Allen Telescope Array Fly's Eye Survey for Fast Radio Transients, ApJ , vol. 744,p.109, Jan. 2012

C. J. Law, G. Jones, D. C. Backer, W. C. Barott, G. C. Bower, C. Gutierrez- Kraybill, P. K. G. Williams, and D. Werthimer, Millisecond Imaging of Radio Transients with the Pocket Correlator, ApJ , vol. 742, p. 12,Nov. 2011

J. Hogden, S. Vander Wiel, G. C. Bower, S. Michalak, A. Siemion, and D. Werthimer, Comparison of Radio-frequency Interference Mitigation Strategies for Dispersed Pulse Detection, ApJ , vol. 747, p. 141,Mar. 2012

P. Saint-Hilaire, G. J. Hurford, G. Keating, G. C. Bower, and C. Gutierrez- Kraybill, Allen Telescope Array Multi-frequency Observations of the Sun, Sol.Phys., vol. 277, pp. 431, 445, Apr. 2012

M. M. Anderson, A. P. V. Siemion, W. C. Barott, G. C. Bower, G. T. Delory, I. de Pater, and D. Werthimer, The Allen Telescope Array Search for Electrostatic Discharges on Mars, ApJ , vol. 744, p. 15, Jan. 2012

P. K. G. Williams, C. J. Law, and G. C. Bower, Rapid Development of Interferometric Software Using MIRIAD and Python, PASP , vol. 124, pp. 624, 636, June 2012

Brawand Nicholas

Nicholas P. Brawand, Marton Voros, Marco Govoni, Giulia Galli, Generalization of dielectric dependent hybrid functionals to finite systems, Physical Review X

Brightwell Ron

Alice Koniges, Jayashree Ajay Candadai, Hartmut Kaiser, Kevin Huck, Jeremy Kemp, Thomas Heller, Matthew Anderson, Andrew Lumsdaine, Adrian Serio, Michael Wolf, Bryce Adelstein Lelbach, Ron Brightwell, Thomas Sterling, "HPX Applications and Performance Adaptation", Poster SC15, 2015.

"ARCS: Adaptive Runtime Configuration Selection for Power-Constrained OpenMP Applicationsâ, Md Abdullah Shahneous Bari, Nicholas Chaimov, Abid M. Malik, Kevin A. Huck, Barbara Chapman, Allen Malony, and Osman Sarood. IEEE Cluster, Taipei, Taiwan. 2016. Wolf, Berry, Stark: "A Task-Based Linear Algebra Building Blocks Approach for Scalable Graph Analytics," 2015 IEEE HPEC Proc., to appear. (Best paper finalist)

Huck, Porterfield, Chaimov, Malony, Fowler, Kaiser, Sterling, "An Autonomic Performance Environment for Exascale," Journal on Supercomputing Frontiers and Innovations, 2015. in press.

Brodie Eoin

1. Shi S., Nuccio EE., Shi ZJ., He Z., Zhou J., Firestone MK. The interconnected rhizosphere: High network complexity dominates rhizosphere assemblages. Ecol Lett. 2016 Aug;19(8):926- 36. doi: 10.1111/ele.12630. Epub 2016 Jun 6.

2.Shengjing Shi, Erin Nuccio, Donald J Herman, Ruud Rijkers, Katerina Estera, Jiabao Li, Ulisses Nunes da Rocha, Zhili He, Jennifer Pett-Ridge, Eoin L Brodie, Jizhong Zhou, Mary Firestone Successional trajectories of rhizosphere bacterial communities over consecutive seasons MBio 6 (4), e00746-15

Bryantsev Vyacheslav

1. Seipp, C. A.; Williams, N. J.; Bryantsev, V. S.; Custelcean, R. Moyer, B. A. A conformationally persistent pseudo-bicyclic guanidinium for anion coordination as stabilized by dual intramolecular hydrogen bonds. RSC Advances. 2015, 5, 107266-107269.

2. Mehio, N. Johnson, J. C.; Dai, S.; Bryantsev, V. S. Theoretical Study of the Coordination Behavior of Formate and Formamidoximate with Dioxovanadium(V) Cation: Implications for Selectivity towards Uranyl. Phys. Chem. Chem. Phys. 2015, 17, 31715-31726.

3. Abney, C. W.; Mayes, R. T.; Piechowicz, M.; Lin, Z.; Bryantsev, V. S.; Veith, G. M.; Dai, S.; Lin, W. XAFS Determination of the Uranyl Coordination Environment as Bound by an Amidoxime-Functionalized Polymer. Energy Environ. Sci. 2016, 9, 448-453.

4. Chatterjee, S.; Bryantsev, V. S.; Brown, S.; Johnson, J. C.; Grant, C. D.; Mayes, R. T.; Hay, B. P.; Dai, S.; Saito, T. Naphthalimidedioxime Ligand-Containing Fiber Adsorbent for Uranium Recovery from Seawater. Ind. Eng. Chem. Res. 2016, 55, 4161-4169.

5. Mehio, N., Ivanov, A. S.; Ladshaw, A. P.; Dai, S.; Bryantsev, V. S. Theoretical Study of Oxovanadium(IV) Complexation with Formamidoxime: Implications for the Design of Uranyl-Selective Adsorbents. Ind. Eng. Chem. Res. 2016, 55, 4231-4240.

6. Custelcean, R.; Williams, N. J.; Seipp, C. A.; Ivanov, A. S.; Bryantsev, V. S. Aqueous Sulfate Separation by Sequestration of [(SO4)2(H2O)4]4â Clusters within Highly Insoluble ImineâLinked BisâGuanidinium Crystals. Chem. Eur. J. 2016, 22, 1997-2003. (Is featured on the back cover, issue 6) http://onlinelibrary.wiley.com/doi/10.1002/chem.201504886/full

7. Williams, N. J.; Bryantsev, V. S.; Custelcean, R.; Seipp, C. A.; Moyer, B. A. α,αâ,αâ,αââ-meso-tetrahexyltetramethyl-calix[4]pyrrole: an easy-to-prepare, isomerically pure anion extractant with enhanced solubility in organic solvents. Supramol. Chem. 2016, 28, 176-187.

8. Lashley, M. A.; Mehio, N.; Nugent, J. W.; Holguin, E.; Do-Thanh, C.-L.; Bryantsev, V. S.; Dai, S.; Hancock, R. D. Amidoximes as ligand functionalities for braided polymeric materials for the recovery of uranium from seawater. Polyhedron 2016, 109, 81-91.

9. Mehio, N.; Ivanov, S. A.; Williams, N. J.; Mayes, R. T.; Bryantsev, V. S.; Hancock, R. D.; Dai, S. Quantifying the Binding Strength of Salicylaldoxime-Uranyl Complexes Relative to Competing Salicylaldoxime-Transition Metal Ion Complexes in Aqueous Solution: A Combined Experimental and Computational Study. Dalton Trans. 2016, 45, 9051-9064. (Showcasting research on the cover, issue 22) http://pubs.rsc.org/en/Content/ArticleLanding/2016/DT/C6DT00116E

10. McCann, B. W.; de Silva, N.; Windus, T. L.; Gordon, M. S.; Moyer, B. A.; Bryantsev, V. S.; Hay, B. P. Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants. Inorg. Chem. 2016, , 55, 5787-5803.

11. Ivanov, A.S.; Bryantsev, V. S. A Computational Approach to Predicting Ligand Selectivity for the Size-Based Separation of Trivalent Lanthanides. Eur. J. Inorg. Chem. 2016, (21), 3474-3479.

12. Ivanov, A.S.; Bryantsev, V. S. Assessing Ligand Selectivity for Uranium over Vanadium Ions to Aid in the Discovery of Superior Adsorbents for Extraction of UO22+ from Seawater. Dalton Trans. 2016, 45, 10744-10751.

13. Goverapet Srinivasan, S.; Shivaramaiah, R.; Kent, P.; Stack. A.; Navrotsky, A.; Riman, R.; Anderko, A.; Bryantsev, V. S. Crystal Structures, Surface Stability and Water Adsorption Energies of La-Bastnäsite via Density Functional Theory and Experimental Studies. J. Phys. Chem. C 2016, 120, 16767-16781. (Featured on ChemistryViews; Bradley, D. Improving Rare earth extraction efficiency. DOI: 10.1002/chemv.201600068).

Buluc Aydin

A. Azad, G. Ballard, A. Buluc, J. Demmel, L. Grigori, O. Schwartz, S. Toledo, and S. Williams, âExploiting multiple levels of parallelism in sparse matrix-matrix multi- plication,â SIAM Journal on Scientific Computing (SISC), 2016, (to appear).

A. Azad and A. Buluc, âA matrix-algebraic formulation of distributed-memory max- imal cardinality matching algorithms in bipartite graphs,â Parallel Computing, 2016.

A. Azad and A. Buluc, âDistributed-memory algorithms for maximum cardinality matching in bipartite graphs,â in Proceedings of the IPDPS, 2016.

A. Azad, A. Buluc, and A. Pothen, âComputing maximum cardinality matchings in parallel on bipartite graphs via tree-grafting,â IEEE Transactions on Parallel and Distributed Systems (TPDS)), 2016.

E. Georganas, A. Buluc, J. Chapman, S. Hofmeyr, C. Aluru, R. Egan, L. Oliker, D. Rokhsar, and K. Yelick, âHiPMer: An extreme-scale de novo genome assembler,â in International Conference for High Performance Computing, Networking, Storage and Analysis (SCâ15), 2015.

Burrows Adam

"Two-Dimensional Core-Collapse Supernova Models with Multi-Dimensional Transport,",(J. Dolence, A. Burrows, & W. Zhang), Ap.J., 800, 10 (2015) (arXiv:1403.6115).

"Should One Use the Ray-by-Ray Approximation in Core-Collapse Supernova Simulations?", (M. Aaron Skinner, A. Burrows , & J.C. Dolence), accepted to Ap.J., arXiv:1512.00113. Dolence, J., Burrows, A., & Skinner, M.A. 2016, "The F{\sc{ornax}} Multi-Dimensional Radiation/Hydrodynamics code," submitted to the Ap.J. Suppl.

Byna Surendra

Bin Dong, Suren Byna, Kesheng Wu, Prabhat, Hans Johansen, Jeffrey N. Johnson, and Noel Keen, "Data Elevator: Low-contention Data Movement in Hierarchical Storage System", accepted for publication in The 23rd annual IEEE International Conference on High Performance Computing, Data, and Analytics (HiPC) 2016

Houjun Tang, Suren Byna, Steve Harenberg, Wenzhao Zhang, Xiaocheng Zou, Daniel F. Martin, Bin Dong, Dharshi Devendran, Kesheng Wu, David Trebotich, Scott Klasky, and Nagiza Samatova, "In situ Storage Layout Optimization for AMR Spatio-temporal Read Accesses", The International Conference on Parallel Processing (ICPP), 2016, to be held in Philadelphia, Aug 16-19, 2016

Calafiura Paolo

1. Tsulaia, V. et al, Fine grained event processing on HPCs with the ATLAS Yoda system. http://iopscience.iop.org/article/10.1088/1742-6596/664/9/092025

2. ATLAS Collaboration, Search for strong gravity in multijet final states produced in pp collisions at âs=13 TeV using the ATLAS detector at the LHC. JHEP 03 (2016) 026.

3. ATLAS Collaboration, Search for metastable heavy charged particles with large ionization energy loss in pp collisions at $\sqrt{s} = 13$ TeV using the ATLAS experiment. Phys. Rev. D 93, 112015 (2016).

4. ATLAS Collaboration, Search for lepton-flavour-violating decays of the Higgs and $Z$ bosons with the ATLAS detector. arXiv:1604.07730 (2016). Submitted to Eur. Phys. J. C.

5. ATLAS Collaboration, Measurement of the Inelastic Proton-Proton Cross Section at âs=13 TeV with the ATLAS Detector at the LHC. arXiv:1606.02625 (2016). Submitted to Phys. Rev. Lett.

6. ATLAS Collaboration, Measurement of jet activity in top quark events using the eÎ final state with two b-tagged jets in pp collisions at âs=8 TeV with the ATLAS detector. arXiv:1606.09490 (2016). Submitted to JHEP.

7. ATLAS Collaboration, A measurement of the calorimeter response to single hadrons and determination of the jet energy scale uncertainty using LHC Run-1 pp-collision data with the ATLAS detector. arXiv:1607.08842 (2016). Submitted to Eur. Phys. J. C.

8. ATLAS Collaboration, Luminosity determination in pp collisions at âs = 8 TeV using the ATLAS detector at the LHC. arXiv:1608.03953 (2016). Submitted to Eur. Phys. J. C.

9. ATLAS Collaboration, Measurement of the t\bar{t} production cross-section using e\mu events with b-tagged jets in pp collisions at \sqrt{s}=13 TeV with the ATLAS detector. Phys. Lett. B 761 (2016) 136.

10. ATLAS Collaboration, Search for lepton-flavour-violating $H\to\mu\tau$ decays of the Higgs boson with the ATLAS detector. JHEP 11 (2015) 211.

11. ATLAS Collaboration, Measurement of the differential cross-section of highly boosted top quarks as a function of their transverse momentum in $\sqrt{s}$ = 8 TeV proton--proton collisions using the ATLAS detector. Phys. Rev. D 93 (2016) 032009.

12. ATLAS Collaboration, Measurement of the $W^{\pm}Z$-boson production cross sections in pp collisions at 13 TeV with the ATLAS Detector. Phys.Lett. B759 (2016) 601-621.

13. ATLAS Collaboration, Search for new resonances in events with one lepton and missing transverse momentum in pp collisions at 13 TeV with the ATLAS detector arXiv:1606.03977 [hep-ex].

14. ATLAS Collaboration, Search for resonances in diphoton events at 13 TeV with the ATLAS detector arXiv:1606.03833 [hep-ex].

15. ATLAS Collaboration, Search for TeV-scale gravity signatures in high-mass final states with leptons and jets with the ATLAS detector at 13 TeV arXiv:1606.02265 [hep-ex].

16. ATLAS Collaboration, Muon reconstruction performance of the ATLAS detector in protonâproton collision data at 13 TeV. Eur.Phys.J. C76 (2016) no.5, 292.

17. ATLAS Collaboration, Search for supersymmetry at 13 TeV in final states with jets and two same-sign leptons or three leptons with the ATLAS detector. Eur.Phys.J. C76 (2016) no.5, 259.

18. ATLAS Collaboration, Search for new phenomena in final states with large jet multiplicities and missing transverse momentum with ATLAS using 13 TeV proton- proton collisions. Phys.Lett. B757 (2016) 334-355.

19. ATLAS Collaboration, Search for new phenomena with photon+jet events in proton-proton collisions at 13 TeV with the ATLAS detector. JHEP 1603 (2016) 041. 20. ATLAS Collaboration, Measurement of the ZZ Production Cross Section in pp Collisions at 13 TeV with the ATLAS Detector. Phys.Rev.Lett. 116 (2016) no.10, 101801.

Caprio Mark

T. Dytrych, P. Maris, K. D. Launey, J. P. Draayer, J. P. Vary, Langr, E. Saule, M. A. Caprio, Catalyurek, and M. Sosonkina, "Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei", Comput. Phys. Commun. 207, 202 (2016).

Car Roberto

[1]R. Car, Nat Chem 8, 820 (2016).

[2]J. Sun, B. K. Clark, S. Torquato, and R. Car, Nat Commun 6, 8156 (2015).

[3]A. Ambrosetti, N. Ferri, R. A. DiStasio Jr., and A. Tkatchenko, Science 351, 1171 (2016).

[4]A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, R. A. DiStasio Jr., A. Dzyabchenko, B. P. van Eijck, D. M. Elking, J. A. can den Ende, J. C. Facelli, M. B. Ferraro, L. Fusti-Molnar, C.-A. Gatsiou, T. S. Gee, R. de Gelder, L. M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D. W. M. Hofmann, J. Hoja, R. K. Hylton, L. Iuzzolino, W. Jankiewicz, D. T. de Jong, J. Kendrick, N. J. J. de Klerk, H.-Y. Ko, L. N. Kuleshova, X. Li, S. Lohani, F. J. J. Leusen, A. M. Lund, J. Lv, Y. Ma, N. Marom, A. E. Masunov, P. McCabe, D. P. McMahon, H. Meekes, M. P. Metz, A. J. Misquitta, S. Mohamed, B. Monserrat, R. J. Needs, M. A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A. R. Oganov, A. M. Orendt, G. I. Pagola, C. C. Pantelides, C. J. Pickard, R. Podeszwa, L. S. Price, S. L. Price, A. Pulido, M. G. Read, K. Reuter, E. Schneider, C. Schober, G. P. Shields, P. Singh, I. J. Sugden, K. Szaleqicz, C. R. Taylor, A. Tkatchenko, M. E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R. E. Watson, G. A. de Wijs, J. Yang, Q. Zhu, and C. R. Groom, Acta Crystallographica Section B 1 (2016).

Carlson Joseph

Chiral Three-Nucleon Interactions in Light Nuclei, Neutron-α Scattering, and Neutron Matter JE Lynn, I Tews, J Carlson, S Gandolfi, A Gezerlis, KE Schmidt, Physical review letters 116 (6), 062501, 2016.

Quantum Monte Carlo calculations of the thermal conductivity of neutron star crusts S Abbar, J Carlson, H Duan, S Reddy Physical Review C 92 (4), 045809, 2016

Quantum Monte Carlo methods for nuclear physics J Carlson, S Gandolfi, F Pederiva, SC Pieper, R Schiavilla, KE Schmidt, ... Reviews of Modern Physics 87 (3), 1067, 2015

Electromagnetic and neutral-weak response functions of He 4 and C 12 A Lovato, S Gandolfi, J Carlson, SC Pieper, R Schiavilla, Physical Review C 91 (6), 062501, 2015

H. Hergert, âIn-Medium Similarity Renormalization Group for Closed- and Open-Shell Nucleiâ, Phys. Scripta, in press (2016), arXiv:1607.06882.

V. Lapoux, V. SomÃ, C. Barbieri, H. Hergert, J. D. Holt, and S. R. Stroberg, âRadii and Binding Energies in Oxygen Isotopes: A Challenge for Nuclear Forcesâ, Phys. Rev. Lett. 117, 052501 (2016)

M.T. Mustonen and J. Engel, Global Description of Beta-Minus Decay in Even-Even Nuclei with the Axially-Deformed Skyrme Finite Amplitude Method, Phys. Rev. C. 93, 014304 (2016)

Javier Menendez, Nobuo Hinohara, Jonathan Engel, Gabriel Martinez-Pinedo, and Tomas Rodriguez, Testing the Importance of Collective Correlations in Neutrinoless Double-Beta Decay Phys. Rev. C. 93, 014305 (2015).

J.M. Yao and J. Engel, Octupole Correlations in Low-Lying States of 150Nd and 150Sm and Their Impact on Neutrinoless Double-Beta Decay, Phys. Rev. C 94 014306 (2016).

Cassak Paul

1. Eriksson, P. A. Cassak, A. Retino, and F. Mozer, "Subsolar Magnetopause Observation and Kinetic Simulation of a Tripolar Guide-Magnetic Field Perturbation Consistent with a Magnetic Island,â Geophys. Res. Lett., 43, 3035 (2016)

2. M. A. Shay, T. D. Phan, C. C. Haggerty, M. Fujimoto, J. F. Drake, K. Malakit, P. A. Cassak, and M. Swisdak, "Kinetic signatures of the region surrounding the X-line in asymmetric (magnetopause) reconnection,â Geophys. Res. Lett., 43, 4145 (2016)

3. J. P. Eastwood, T. D. Phan, P. A. Cassak, D. J. Gershman, C. Haggerty, K. Malakit, M. A. Shay, R. Mistry, M. Oieroset, C. T. Russell, J. A. Slavin, M. R. Argall, L. A. Avanov, J. L. Burch, L. J. Chen, J. C. Dorelli, R. E. Ergun, B. L. Giles, Y. Khotyaintsev, B. Lavraud, P. A. Lindqvist, T. E. Moore, R. Nakamura, W. Paterson, C. Pollock, R. J. Strangeway, R. B. Torbert, and S. Wang, âIon-scale secondary flux-ropes generated by magnetopause reconnection as resolved by MMS,â Geophys. Res. Lett., 43, 4716 (2016)

4. J. L. Burch, R. B. Torbert, T. D. Phan, L.-J. Chen, T. E. Moore, R. E. Ergun, J. P. Eastwood, D. J. Gershman, P. A. Cassak, M. R. Argall, S. Wang, M. Hesse, C. J. Pollock, B. L. Giles, R. Nakamura, B. H. Mauk, S. A. Fuselier, C. T. Russell, R. J. Strangeway, J. F. Drake, M. A. Shay, Yu. V. Khotyaintsev, P.-A. Lindqvist, G. Marklund, F. D. Wilder, D. T. Young, K. Torkar, J. Goldstein, J. C. Dorelli, L. A. Avanov, M. Oka, D. N. Baker, A. N. Jaynes, K. A. Goodrich, I. J. Cohen, D. L. Turner, J. F. Fennell, J. B. Blake, J. Clemmons, M. Goldman, D. Newman, S. M. Petrinec, K. J. Trattner, B. Lavraud, P. H. Reiff, W. Baumjohann, W. Magnes, M. Steller, W. Lewis, Y. Saito, V. Coffey and M. Chandler, âElectron-Scale Measurements of Magnetic Reconnection in Spaceâ, Science, 352, 6290 (2016)

5. L. Price, M. Swisdak, J. F. Drake, P. A. Cassak, J. T. Dahlin, and R. E. Ergun, âThe Effects of Turbulence on Three-Dimensional Magnetic Reconnection at the Magnetopause,â Geophys. Res. Lett., 43, 6020 (2016)

6. T. D. Phan, J. P. Eastwood, P. A. Cassak, M. Oieroset, J. T. Gosling, D. J. Gershman, F. S. Mozer, M. A. Shay, M. Fujimoto, W. Daughton, J. F. Drake, J. L. Burch, R. B. Torbert, R. E. Ergun, L. J. Chen, S. Wang, C. Pollock, J. C. Dorelli, B. Lavraud, B. L. Giles, T. E. Moore, Y. Saito, L. A. Avanov, W. Paterson, R. J. Strangeway, C. T. Russell, Y. Khotyaintsev, P. A. Lindqvist, M. Oka, and F. D. Wilder, âMMS observations of electron-scale filamentary currents in the reconnection exhaust and near the X-line,â Geophys. Res. Lett., 43, 6060 (2016) 7. C. E. Doss, P. A. Cassak, and M. Swisdak, âParticle-in-cell simulation study of the scaling of asymmetric magnetic reconnection with in-plane flow shear,â Phys. Plasmas, 23, 082107 (2016)â¨

Ceder Gerbrand

1. A. Abdellahi, A. Urban, S. Dacek, and G. Ceder. "Understanding the Effect of Cation Disorder on the Voltage Profile of Lithium Transition-Metal Oxides." Chem. Mater., 28(15) (2016) 5373.

2. X. Li, Y. Wang, D. Wu, L. Liu, S. Bo, and G. Ceder. "Jahn-Teller assisted Na diffusion for high performance Na ion batteries." Chem. Mater., Article ASAP (2016).

3. S.-H. Bo, Y. Wang, and G. Ceder, âStructural and Na-ion conduction characteristics of Na3PSxSe4-xâ, J. Mater. Chem. A., 4 (2016) 9044.

4. A. Urban, I. Matts, A. Abdellahi, and G. Ceder, âComputational Design and Preparation of CationDisordered Oxides for High-Energy-Density Li-Ion Batteriesâ, Adv. Energy Mater., 6 (2016) 1600488.

5. A. Abdellahi, A. Urban, S. Dacek, and G. Ceder, âThe effect of cation disorder on the average Li intercalation voltage of transition-metal oxidesâ, Chem. Mater., 28(11) (2016) 3659.

6. D.-H. Seo, J. Lee, A. Urban, R. Malik, S. Kang, and G. Ceder, âThe structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materialsâ, Nature Chem., 8 (2016) 962.

7. W. D. Richards, T. Tsujimura, L. J. Miara, Y. Wang, J. C. Kim, S. P. Ong, I. Uechi, N. Suzuki, and G. Ceder, âDesign and synthesis of the superionic conductor Na10SnP2S12â, Nature Commun., 7 (2016) 11009.

8. W. D. Richards, L. J. Miara, Y. Wang, J. C. Kim, and G. Ceder, âInterface stability in solid- state batteriesâ, Chem. Mater., 28(1) (2015) 266.

9. S.-H. Bo, Y. Wang, J. C. Kim, W. D. Richards, and G. Ceder, âComputational and experimental investigations of Na-ion conduction in cubic Na3PSe4â Chem. Mater., 28(1) (2015) 252.

10. L. Miara, N. Suzuki, W. D. Richards, Y. Wang, J. C. Kim, and G. Ceder, âLi-ion conductivity in Li9S3Nâ J. Mater. Chem. A, 3(40) (2015) 20338.

Daniil A. Kitchaev, Haowei Peng, Yun Liu, Jianwei Sun, John P. Perdew, Gerbrand Ceder. "Energetics of MnO2 polymorphs in density functional theory." Physical Review B 93.4 (2016)

Chakrabarti Sukanya

"Galactoseismology: Discovery of a cluster of receding, variable halo stars", Chakrabarti, S., et al., 2016, accepted to ApJ. "Galactosesismology in the GAIA Era", Chakrabarti, S., 2016,

Formation and Evolution of Galaxy Outskirts, Proceedings IAU Syposium No. 321, editors Gil de Paz, Knapen, J.H., and Lee, J.C. "Is the Vast Polar Structure A Serious Problem for Lambda CDM?" Lipnicky, A. & Chakrabarti, S., 2016, accepted to MNRAS.

Chan Garnet

1. From plane waves to local Gaussians for the simulation of correlated periodic systems, G.H.Booth, T.Tsatsoulis, G.K. Chan, A. Grueneis, J. Chem. Phys., 145, 084111 (2016)

2. Five years of density matrix embedding theory, S. Wouters, C. A. Jimenez-Hoyos, G. K.-L. Chan, arXiv:1605.05547 (2016)

3. Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: a study with an auxiliary-field quantum Monte Carlo solver, B.-X. Zheng, J. S Kretchmer, H. Shi, S. Zhang, G. K.-L. Chan, accepted, Phys. Rev. B (2016)

4. Density matrix embedding theory for interacting electron phonon systems, B.Sandhoefer, G.K.-L.Chan, Phys. Rev. B, 94, 085115 (2016)

5. Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory, B.X.Zheng, G. K.-L. Chan, Phys. Rev. B, 93, 035126 (2016)

6. A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry, S. Wouters, C. A. Jimenez-Hoyos, Q. Sun, and G. K.-L. Chan J. Chem. Theory Comput., 12, 2706 (2016)

7. Spectral Functions of the Uniform Electron Gas via Coupled-Cluster Theory and Comparison to the GW and Related Approximations, J. McClain, J. Lischner, T. Watson, D. A Matthews, E. Ronca, S. G Louie, T. C. Berkelbach, G. K.-L. Chan, Phys. Rev. B, 93, 235139 (2016)

8. A time-dependent formulation of multi-reference perturbation theory, A. Y. Sokolov, G. K.-L. Chan, J. Chem. Phys., 144, 064102 (2016)

9. N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly (p-Phenylenevinylene), S. Guo, M. A. Watson, W. Hu, Q. Sun, G. K.-L. Chan, J. Chem. Theory Comput., 12, 1583 (2016)

Chan Henry

1. H Chan, P Kral, Self-standing nanoparticle membranes and capsules, Nanoscale

2. J He, XM Lin, H Chan, L Vukovic, P Kral, HM Jaeger, Diffusion and filtration properties of self- assembled gold nanocrystal membranes, Nano letters

3. H Chan, A Demortiere, L Vukovic, P Král, C Petit, Colloidal nanocube supercrystals stabilized by multipolar coulombic coupling, ACS nano

1. H Chan, P Kral, Self-standing nanoparticle membranes and capsules, Nanoscale

2. J He, XM Lin, H Chan, L Vukovic, P Kral, HM Jaeger, Diffusion and filtration properties of self- assembled gold nanocrystal membranes, Nano letters

3. H Chan, A Demortiere, L Vukovic, P Král, C Petit, Colloidal nanocube supercrystals stabilized by multipolar coulombic coupling, ACS nano

Chan Maria

M. J. Cherukara*, B. Narayanan*, A. Kinaci, K. Sasikumar, R. J. Harder, S. K. Gray, M. K.Y. Chan, S. K.R.S. Sankaranarayanan, âUltra-low thermal conductivity of Stanene monolayers: a molecular dynamics study using an ab-initio based bond order potential,â The Journal of Physical Chemistry Letters, DOI:10.1021/acs.jpclett.6b01562 (2016).

Chan Yuen-Dat

N. Abgrall et al., âThe Majorana Demonstrator Radioassay Program,â Nucl. Inst. Meth. Phys. Res. A 828, 22 (2016).

C. Cuesta et al., âHigh voltage testing for the Majorana Demonstrator,â Nucl. Inst. Meth. Phys. Res. A 823, 83 (2016).

N. Abgrall et al., âThe Majorana Parts Tracking Database,â Nucl. Inst. Meth. Phys. Res. A 779, 52-62 (2015).

Chang Choong-Seock

1) R. Hager, E. S. Yoon, S. Ku, E. F. DâAzevedo, P. H. Worley, C. S. Chang, J. Comp. Phys. 315, pp. 644-660 (2016)

2) R. Hager and C. S. Chang, Phys. Plasmas 23, 042503 (2016)

3) S. Ku et al., J. Comp. Phys. 315, pp. 467-475 (2016)

4) D.J. Battaglia et al., Plasma Physics and Controlled Fusion 58, 085009 (2016)

Chelikowsky James

N.S. Bobbitt and J.R. Chelikowsky: âFirst-principles study of vibrational properties and Raman spectra in Li-doped Si nanocrystals,â Chem. Phys. Lett. 646, 136 (2016).

N.S. Bobbitt and J.R. Chelikowsky: âReal-space pseudopotential study of vibrational properties and Raman spectra in Si-Ge core-shell nanocrystals,â J. Chem. Phys. 144, 124110 (2016).

A.J. Lee, Y. Sakai and J.R. Chelikowsky: âRepulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging?,â Appl. Phys. Lett. 108, 193102 (2016).

Y. Sakai, A.J. Lee and J.R. Chelikowsky: âFirst-principles non-contact atomic force microscopy image simulations with frozen density embedding theory,â Nano Lett. 16, 3242 (2016).

L. Hung, F. H. da Jornada, J. Souto-Casares, J.R. Chelikowsky and S.G. Louie: âAromatic molecules within a real-space GW-BSE formalism: The role of self-consistency and vertex corrections,â J. Chem. Phys. (in press).

Chen Hanghui

Hanghui Chen and Andrew Millis, Physical Review B 93, 045133 (2016)

Hanghui Chen and Andrew Millis, Physical Review B 93, 104111 (2016)

Hanghui Chen and Andrew Millis, Physical Review B 93, 205110 (2016)

Hanghui Chen and Andrew Millis, arXiv:1509.06650 (in press)

Chen Jacqueline

Lyra, S., Wilde, B., Kolla, H., Seitzman, J., Lieuwen T., Chen, J. H., âStructure and stabilization of hydrogen-rich transverse jets in a vitiated turbulent flow,â Combust. Flame, (2015) 162:1234-1248.

Y. Minamoto, H. Kolla, R. W. Grout, A. Gruber, and J. H. Chen, âEffect of fuel composition and differential diffusion on flame stabilization in reacting syngas jets in turbulent cross-flow,â Combustion and Flame, (2015) 162(10): 3569-3579.

Chen Wei

Following are refereed publications of mine that used NERSC resources

[1] Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment, W. Chen et al, Journal of Materials Chemistry C, in press (2016)

[2] Benchmarking of the density functional perturbation theory to enable the high-throughput screening of materials for the dielectric constant and refractive index, I. Petousis, W. Chen, G. Hautier, K. Persson, and F. Prinz, Physical Review B, 93, 115151 (2016)

[3] YCuTe2: A member of a new class of thermoelectric materials with CuTe4-based layered structure, U. Aydemir et al, Journal of Materials Chemistry A, 4, 2461-2472 (2016)

[4] Identifying different stacking sequences in few-layer CVD-grown MoS2 by low-energy atomic-resolution STEM, A. Yan, W. Chen, C. Ophus, J. Ciston, Y. Lin, K. Persson, and A. Zettl, Physical Review B: Rapid Communications, 93, 041420(R) (2016)

[5] A database to enable discovery and design of piezoelectric materials, M. de Jong, W. Chen, H. Geerlings, M. Asta, and K.A. Persson, Scientific Data, 2, 150053 (2015)

[6] Nucleation of metastable aragonite CaCO3 in seawater, W. Sun, S. Jayaraman, W. Chen, G. Ceder, and K.A. Persson, Proceedings of the National Academy of Sciences, 112 (11), 3199- 3204 (2015)

[7] Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening, H. Zhu et al, Journal of Materials Chemistry C, 3, 10554-10565 (2015)

[8] Charting the complete elastic properties of inorganic crystalline compounds, M. de Jong, W. Chen, et al, Scientific Data, 2, 150009 (2015)

[9] Effect of surface microstructure on electrochemical performance of garnet solid electrolytes, L. Cheng, W. Chen, M. Kunz, K.A. Persson, N. Tamura, G. Chen, and M. Doeff, ACS Applied Materials & Interfaces, 7 (3), 2073-2081 (2015)

[10] First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst, J. Yu, Q. Yan, W. Chen, A. Jain, J.B. Neaton, and K.A. Persson, Chemical Communications, 51, 2867-2870 (2015)

[11] Fireworks: a dynamic workflow system designed for high-throughput applications, A. Jain, S.P. Ong, W. Chen, et al, Concurrency and Computation: Practice and Experience, 27 (17) 5037-5059 (2015)

[12] Interrelationships among grain size, surface composition, air stability, and interfacial resistance of Al-substituted Li7La3Zr2O12 solid electrolytes, L. Cheng, C.H. Wu, A. Jarry, W. Chen, Y. Ye, J. Zhu, R. Kostecki, K. Persson, J. Guo, M. Salmeron, G. Chen, and M. Doeff, ACS Applied Materials & Interfaces, 7 (32), 17649-17655 (2015)

[13] PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds, H. Ding, B. Medasani, W. Chen, K.A. Persson, M. Haranczyk, and M. Asta, Computer Physics Communications, 193, 118- 123 (2015)

Chen Yang

Y. Chen, J. Chowdhury, N.~Maksimovic, S. E. Parker and W. Wan, ``Gyrokinetic-ion drift-kinetic-electron simulation of the (m = 2, n = 1) cylindrical tearing mode,'' Phys. Plasmas 23, 056101 (2016)

Benjamin J. Sturdevant, Scott E. Parker, Yang Chen, Benjamin B. Hause, âAn implicit δf particle-in-cell method with sub-cycling and orbit averaging for Lorentz ionsâ, Journal of Computational Physics, Volume 316, 2016, Pages 519-533

J. Chowdhury, Yang Chen, Weigang Wan, Scott E. Parker, W. Guttenfelder and J. M. Canik, âParticle-in-cell δf gyrokinetic simulations of the microtearing mode,â Phys. Plasmas 23, 012513 (2016)

S. E. Zemedkun, S. Che, Y. Chen, C. W. Domier, N. C. Luhmann Jr., T. Munsat, S. E. Parker, B. Tobias, W. Wan and L. Yu, ``Spatially resolved measurements of two-dimensional turbulent structures in DIII-D plasmas,'' Phys. Plasmas 22, 122508 (2015)

Cheng Hai-Ping

1. All-electron self-consistent GW in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators By: Chu, Iek-Heng; Trinastic, Jonathan P.; Wang, Yun-Peng; Eguiluz, AG; Kozhevnikov, A; Schulthess, TC; CHENG, Hai-Ping. PHYSICAL REVIEW B Volume: 93 Issue: 12 Article Number: 125210 Published: MAR 28 2016

2. Manipulating the Phonon Bottleneck in Graphene Quantum Dots: Phonon-Induced Carrier Relaxation within the Linear Response Theory, By: Trinastic, Jonathan P.; Chu, Iek-Heng; Cheng, Hai-Ping, JOURNAL OF PHYSICAL CHEMISTRY C Volume: 119 Issue: 39 Pages: 22357-22369 Published: OCT 1 2015

3. Molecular dynamics modeling of mechanical loss in amorphous tantala and titania-doped tantala. Trinastic, Jonathan P.; Hamdan, Rashid; Billman, Chris; Cheng;Hai-Ping, PHYSICAL REVIEW B Volume: 93 Issue: 1 Article Number: 014105 Published: JAN 25 2016

4. Water adsorption on the LaMnO3 surface, Billman, Chris R.; Wang, Yan; Cheng, Hai-Ping, JOURNAL OF CHEMICAL PHYSICS Volume: 144 Issue: 6 Article Number: 064701 Published: FEB 14 2016

Cheung Margaret

1. A. K. Manna, D. Balamurugan, M. S. Cheung and B. D. Dunietz, J. Phys. Chem. Lett. 6, 1231â1237 (2015).

Chien Andrew

[8] Nan Dun, Aiman Fang, Dirk Pleiter, Andrew A. Chien. Performance and Scalability Study of Multi-Version Snapshots on BGAS System, International Supercomputing Conference, June 2015.

[9] A. Chien, P. Balaji, P. Beckman, N. Dun, A. Fang, H. Fujita, K. Iskra, Z. Rubenstein, Z. Zheng, R. Schreiber, J. Hammond, J. Dinan, A. Laguna, D. Richards, A. Dubey, B. van Straalen, M Hoemmen, M. Heroux, K. Teranishi, A. Siegel, and J. Tramm, "Versioned Distributed Arrays for Resilience in Scientific Applications: Global View Resilience", in International Conference on Computational Science (ICCS 2015), Reykjavik, Iceland, June 2015.

[10] Aiman Fang and Andrew A. Chien, "How Much SSD Is Useful for Resilience in Supercomputersâ, in ACM Symposium on Fault-tolerance at Extreme-Scale (FTXS) associated with HPDC 2015, Portland, Oregon, June 15, 2015

[11] Hajime Fujita, Kamil Iskra, Pavan Balaji, and Andrew A. Chien, "Empirical Characterization of Versioning Architectures", in Proceedings of IEEE Cluster, September 8- 10, 2015, Chicago.

[12] Aiman Fang, Hajime Fujita and Andrew A. Chien, "Towards Understanding Post- Recovery Efficiency for Shrinking and Non-Shrinking Recovery", in Proceedings of the 8th Workshop on Resiliency in High Performance Computing (Resilience) in Clusters, Clouds, and Grids, at Euro-Par 2015, Vienna, Austria, August 24, 2015

[13] Hajime Fujita, Kamil Iskra, Pavan Balaji, and Andrew A. Chien, "Versioning Architectures for Local and Global Memory", in Proceedings of the International Conference on Parallel and Distributed Systems (ICPADS), December 2015, Melbourne, Australia.

[14] A. Chien, P. Balaji, N. Dun, A. Fang, H. Fujita, K. Iskra, Z. Rubenstein, Z. Zheng, J. Hammond, I. Laguna, D. Richards, A. Dubey, B. van Straalen, M Hoemmen, M. Heroux, K. Teranishi, A. Siegel. Exploring Versioning for Resilience in Scientific Applications: Global- view Resilience, submitted March 2015, to appear in International Journal of High- Performance Computing Applications (IJHPCA).

Ching Wai-Yim

1. Altaf Hussain, Salman Mehmood, M. Nasir Rasool, S. Aryal, Paul Rulis, and W.Y. Ching, âElectronic Structure, Mechanical and Optical Properties of CaO·Al2O3 System: A First Principle Approachâ, Indian Journal of Physics, DOI 10.1007/s12648-015-0830-5. (2016).

2. J. Eifler, R. Podgornik, V. Adrian Parsegian, Roger H. French, N. Steinmetz, and W.Y. Ching, âCharge distribution and Hydrogen Bonding of a Collagen α2-chain in vacuum, hydrated, neutral and charged structural modelsâ, International Journal of Quantum Chemistry (2016). DOI: 10.1002/qua.25089.

3. Amit Adhikary, Sudip Mohapatra, Seng Lee, Yew San Hor, Puja Adhikari, Wai-Yim Ching, Amitava Choudhury, âMetallic Ternary Telluride with Sphalerite Superstructureâ, Inorganic Chemistry. (2016), 55, 2114-2122. DOI: 10.1021/acs.inorgchem.sb02516.

4. C. C. Dharamawardhana, M. Bakare, A. Misra, and W. Y. Ching, âNature of interatomic bonding in controlling the mechanical properties of calcium silicate hydrates.â J. American Ceram. Soc. -1-11 (2016) DOI:10.1111/jace.14214.

5. Siddharth Sundararaman, Wai-Yim Ching, Liping Huang, âMechanical Properties of Silica Glass Predicted by a Pair-wise Potential in Molecular Dynamics Simulationsâ, J. Non-Crystal. Solids. 445-446 (2016) 102-109.

6. Baral Khagendra, P. Adhikari, and Wai-Yim Ching, âComputational modeling of structure and properties of (a- SiO2)1-x(a-GeO2)x glassesâ, J. American Ceram. Soc. (2016). DOI: 10.1111/jace.14386.

7. Lokendra Poudel, Nicole F. Steinmetz, Roger H. French, V. Adrian Parsegian, R. Podgornik, Wai-Yim Ching, âImplication of the solvent effect, metal ions and topology in the electronic structure and hydrogen bonding of human telomeric G-quadruplex DNAâ, Physical Chemistry Chemical Physics, 2016, DOI: 10.1039/c6cp04357g.

8. Puja Adhikari, Xion Mo, Neng Li, Xiujian Zhao, P. Rulis and Wai-Yim Ching, âStructure and properties of a continuous random network model of amorphous zeolitic imidazolate framework (a-ZIF)â, J. Phys. Chem. C. (2016) (DOI: 10.1021/acs.jpcc.6b06337).

Choi YongMan

1. K. A. Kuttiyiel, Y. Choi, S. Hwang, G. Park, T. Yang, D. Su, K. Sasaki, R. R. Adzic, âTuning Electrocatalytic Activity of Pt Monolayer Shell by Bimetallic Ir-M (M = Fe, Co, Ni or Cu) Cores for the Oxygen Reduction Reaction,â Nano Energy, in press.

2. S.M. Hwang, Y. Choi, M. G. Kim, Y. J. Sohn, J. Y. Cheon, S. H. Joo, S. D. Yim, Sung-Dae; K. Kuttiyiel, Kurian, K. Sasaki, R. R. Adzic, Radoslav, G. Park, âEnhancement of Oxygen Reduction Activities by Pt Nanoclusters Decorated on Ordered Mesoporous Porphyrinic Carbons, â Journal of Materials Chemistry A, 4, 5869 (2016). (Selected as cover image).

Chou Mei-Yin

"Dimensional Effect on the Charge Density Waves in Ultrathin Films of TiSe2," P. Chen, Y.-H. Chan, M.-H. Wong, X.-Y. Fang, M. Y. Chou, S.-K. Mo, Z. Hussain, A.-V. Fedorov, and T.-C. Chiang, Nano Lett. (in press).

Choudhary Alok

Diana Palsetia, William Hendrix, Sunwoo Lee, Ankit Agrawal, Wei-keng Liao, and Alok Choudhary. Parallel Community Detection Algorithm Using a Data Partitioning Strategy with Pairwise Subdomain Duplication. In the 31st International Supercomputing Conference, June 2016.

Dianwei Han, Ankit Agrawal, Wei-keng Liao, and Alok Choudhary. A Novel Scalable DBSCAN Algorithm with Spark. In the 5th International Workshop on Parallel and Distributed Computing for Large Scale Machine Learning and Big Data Analytics, held in conjunction with the International Parallel & Distributed Processing Symposium, May 2016.

Claffy Kimberly

1. A. Dainotti, K. Benson, A. King, B. Huffaker, E. Glatz, X. Dimitropoulos, P. Richter, A. Finamore, and A. Snoeren, "Lost in Space: Improving Inference of IPv4 Address Space Utilization", IEEE Journal on Selected Areas in Communications (JSAC), vol. 34, no. 6, pp. 1862--1876, Jun 2016.

3. A. Dainotti, A. King, K. Claffy, F. Papale, and A. Pescap , "Analysis of a "/0" Stealth Scan from a Bonnet", IEEE/ACM Transactions on Networking, vol. 23, no. 2, pp. 341--354, Apr 2015. An earlier version of this paper was presented in the proceedings of the Internet Measurement Conference (IMC) in 2012.

4. K. Benson, A. Dainotti, k. claffy, A. Snoeren, and M. Kallitsis, "Leveraging Internet Background Radiation for Opportunistic Network Analysis", in Internet Measurement Conference (IMC), Oct 2015. To be presented at IMC 2015.

5. T. Zseby, F. Vázquez, A. King, and k. claffy, "Teaching Network Security With IP Darkspace Data", IEEE Transactions on Education, vol. 59, no. 1, pp. 1--7, Feb 2016.

7. C. Orsini, A. King, D. Giordano, V. Giotsas, and A. Dainotti, "BGPStream: a software framework for live and historical BGP data analysis", in Internet Measurement Conference (IMC), Nov 2016.

8. A. Dainotti, K. Benson, A. King, B. Huffaker, E. Glatz, X. Dimitropoulos, P. Richter, A. Finamore, and A. Snoeren, "Lost in Space: Improving Inference of IPv4 Address Space Utilization", IEEE Journal on Selected Areas in Communications (JSAC), vol. 34, no. 6, pp. 1862--1876, Jun 2016.

Cohen Samuel

1. G.A. Wurden et al., "A new vision for fusion energy research: fusion rocket engines for planetary defense," J Fusion Energy (2016) 35: 123.

2. S.A. Cohen, et al., âReducing neutron emission from small fusion rocket engines,â Proc. 66th International Astronautical Congress (Jerusalem, Il, Oct 2015) IAC-15,C4.7-C3.5,9,x28852.

Colella Phillip

A fourth order Cartesian grid embedded boundary method for Poisson's equation Dharshi Devendran, Daniel T. Graves, Hans Johansen, Terry Ligocki Submitted to CAMCOS, 2016

Anshu Dubey, Hajime Fujita, Daniel T. Graves, Andrew Chien Devesh Tiwari, "Granularity and the Cost of Error Recovery in Resilient AMR Scientific Applications", SuperComputing 2016, August 10, 2016,

G.V. Vogman, P. Colella, and U. Shumlak. ``High-order continuum Vlasov-Maxwell simulations of collisionless plasmas.'' 57th Annual American Physical Society (APS) Division of Plasma Physics Conference -- Savannah, GA, Nov 2015

B. Lo, V. Minden, and P. Colella, A real-space greenâs function method for the numerical solution of maxwellâs equations, Communications in Applied Mathematics and Computational Science, 11-2 (2016), pp. 143â170.

Andrew Myers, Phillip Colella, Brian Van Straalen, "A 4th-Order Particle-in-Cell Method with Phase-Space Remapping for the Vlasov-Poisson Equation", submitted to SISC, February 1, 2016,

Andrew Myers, Phillip Colella, Brian Van Straalen, "The Convergence of Particle-in-Cell Schemes for Cosmological Dark Matter Simulations", The Astrophysical Journal, Volume 816, Issue 2, article id. 56, 2016,

Collins William

1. Ferguson, J. O., C. Jablonowski, H. Johansen, P. McCorquodale, P. Colella, P. A. Ullrich (2016), âAnalyzing the Adaptive Mesh Refinement (AMR) characteristics of a high-order 2D cubed-sphere shallow-water model.â Monthly Weather Review, doi:10.1175/MWR-D-16-0197.1

2. Huang, X., A. M. Rhoades, P. A. Ullrich, and C. M. Zarzycki (2016). An evaluation of the variable-resolution-CESM for modeling Californiaâs climate, J. Adv. Model. Earth Syst., 8, doi:10.1002/2015MS000559.

3. Jeevanjee, N., D.M. Romps (2015). âEffective buoyancy at the surface and aloft,â Quarterly Journal of the Royal Meteorological Society, in press. doi:10.1002/qj.2683.

4. Langhans, W., D.M. Romps (2015). âThe origin of water vapor rings in tropical oceanic cold pools.â In press. Geophysical Research Letters. doi:10.1002/2015GL065623.

5. Lauritzen, P. H., J.T. Bacmeister, P.F. Callaghan, and M.A. Taylor, (2015). NCAR_Topo (v1.0): NCAR global model topography generation software for unstructured grids, Geosci. Model Dev., 8, 3975-3986, doi:10.5194/gmd-8- 3975-2015.

6. Lin, G., K. Zhang, H. Wan, Y. Qian, S. Ghan. "Can nudging be used to quantify model sensitivities in precipitation and cloud forcing?." Journal of Advances in Modeling Earth Systems (2016). DOI: 10.1002/2016MS000659.

7. Mundt, M., M. Boslough, M. Taylor, E. Roesler (2015). âA modification to the remapping of Gauss-Lobatto nodes to the cubed sphere,â to appear in the Sandia National Laboratories 2015CCR (Center for Computing Research) Summer Proceedings..

8. Rhoades, A.M., X. Huang, P.A. Ullrich and C.M. Zarzycki (2015): âCharacterizing Sierra Nevada Snowpack Using Variable-Resolution CESM.â In press. J. Appl. Meteor. Clim. doi:10.1175/JAMC-D-15-0156.1.

9. Romps, D. M. (2016). The Stochastic Parcel Model: A deterministic parameterization of stochastically entraining convection, J. Adv. Model. Earth Syst., 8, doi:10.1002/2015MS000537.

10. Romps, D.M. (2016). âClausius-Clapeyron scaling of CAPE from analytical solutions to RCE.â Journal of the Atmospheric Sciences, DOI: http://dx.doi.org/10.1175/JAS-D-15-0327.1.

11. Sarje, A., D. Jacobsen, S.W. Williams, T. Ringler, L. Oliker, D. Jacobsen, "Exploiting Thread Parallelism for Ocean Modeling on Cray XC Supercomputersâ, Cray Users Group, London, England, May 8-12, 2016. [Conference Proceedings]

12. Ullrich, P.A., D. Devendran, H. Johansen (2016). âArbitrary-Order Conservative and Consistent Remapping and a Theory of Linear Maps, Part 2.â Mon. Weather Rev. DOI: http://dx.doi.org/10.1175/MWR-D-15-0301.1

13. Zhang, K., C. Zhao, H. Wan, Y. Qian, R. C. Easter, S. J. Ghan, K. Sakaguchi, and X. Liu (2015): âQuantifying the impact of sub-grid surface wind variability on sea salt act and dust emissions in CAM5,â Geosci. Model Dev. Discuss., 8, 7249-7312, doi:10.5194/gmdd-8-7249-2015.

Xu, X., W.J. Riley, C.D. Koven, et al. (2016) A multi-scale comparison of modeled and observed seasonal methane emissions in northern wetlands, Biogeosciences, doi:10.5194/bg-13-5043-2016.

Compo Gilbert

Brönnimann, S., A. M. Fischer, E. Rozanov, P. Poli, G. P. Compo, P. D. Sardeshmukh, 2015: Southward shift of the Northern tropical belt from 1945 to 1980. Nature Geoscience, 8, 969-974, doi: 10.1038/NGEO2568.

Wegmann, M., S. Brönnimann, and G.P. Compo, 2016: Tropospheric circulation during the early twentieth century Arctic warming. Cli. Dyn., in press, doi:10.1007/s00382-016-3212-6.

Turney, C.S.M., R.T. Jones, D. Lister, P. Jones, A.N. Williams, A. Hogg, Z. A. Thomas, G.P. Compo, X. Yin, C.J. Fogwill, 2016: Anomalous mid-twentieth century atmospheric circulation change over the South Atlantic compared to the last 6000 years. Env. Res. Lett., in press, doi:10.1088/1748-9326/11/6/064009.

Giese, B.S., H.F. Seidel, G.P. Compo, and P.D. Sardeshmukh, 2016: An ensemble of ocean reanalyses for 1815-2013 with sparse observational input. J. Geophys. Res. Oceans, in press, doi:10.1002/2016JC012079.

Cooper Valentino

1. X. Li, A. A. Puretzky, X. Sang, S. KC, M. Tian, F. Ceballos, M. Mahjouri-Samani, K. Wang, R. R. Unocic, H. Zhao, G. Duscher, V. R. Cooper, C. Rouleau, D. B. Geohegan and K. Xiao Suppression of defects and deep levels using isoelectronic tungsten substitution in monolayer MoSe2 Adv. Funct. Mater. , (accepted 2016)

2. V. R. Cooper, B. K. Voas, C. A. Bridges, J. R. Morris and S. P. Beckman First principles materials design of novel functional oxides J. Adv. Dielect. 6, 1650011 (2016)

3. H. L. Zhuang, L. Zhang, H. Xu, P. R. C. Kent, P. Ganesh and V. R. Cooper Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces Sci. Rep. 6, 25452 (2016)

4. A. Glavic, H. Dixit, V. R. Cooper and A. A. Aczel Constructing a magnetic handle for antiferromagnetic manganites Phys. Rev. B 93, 140413(R) (2016)

5. J. R. Petrie, V. R. Cooper, J. W. Freeland, T. L. Meyer, Z. Zhang, D. A. Lutterman, and H. N. Lee Enhanced bifunctional oxygen catalysis in strained LaNiO3 perovskites J. Am. Chem. Soc. 138, 2488 (2016)

6. B. Grosso, V. R. Cooper, P. Pine, A. Hashibon, Y. Yaish and J. Adler Visualization of electronic density Comput. Phys. Commun. 195, 1 (2015)

Cowan Benjamin

Kent P. Wootton, Ziran Wu, Benjamin M. Cowan, Adi Hanuka, Igor V. Makasyuk, Edgar A. Peralta, Ken Soong, Robert L. Byer, And R. Joel England, "Demonstration of acceleration of relativistic electrons at a dielectric microstructure using femtosecond laser pulses," Opt. Lett. 41, 2696 (2016)

Cramer Stephen

"Docking and migration of carbon monoxide in nitrogenase: the case for gated pockets from infrared spectroscopy and molecular dynamics." Biochemistry. 2015 Jun 2;54(21):3314-9

Crivelli Silvia

S. Mirzaei, T. Sidi, C. Keasar, and S. Crivelli (2016) Purely Structural Protein Scoring Functions Using Support Vector Machine and Ensemble Learning. IEEE/ACM Transactions on Computational Biology and Bioinformatics

S.N. Crivelli, D. Bhattacharya, L. Blake, L. Bortot, G. Chopra, R. Faccioli, E. Faraggi, Sambit Ghosh, Soma Ghosh, Y. He, L. Heo, C. Keasar, M. Khan, F. Khatib, G. Khoury, C. Kieslich, P. Krupa, G.R. Lee, J. Li, A. Lipska, A. Liwo, L. McGuffin, M. Mirdita, M.A. Mozolewska, S. Ovchinnikov, A. Shah, A.K. Sieradzan, J. Smadbeck, P. Tamamis, N. Trieber, B. Wallner, T. Wirecki, Y. Yin, Y. Zhang, J. Bacardit, M. Baranowski, N. Chapman, S. Cooper, A. Defelicibus, J. Flatten, R. Ganzynkowicz, A. GieÅdoÅ, B. Koepnick, Z. PopoviÄ, M. Ålusarz, R. Ålusarz, B. Zaborowski, D. Baker, J. Cheng, C. Czaplewski, A. Delbem, C.A. Floudas, A. Kloczkowski, S. OÅdziej, M. Levitt, H.A. Scheraga, C. Seok, J. Söeding, S. Vishveshwara, and Foldit Players. (2016) A View of CASP11 Through the WeFold Lenses.

Cummings Peter

1. "Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces." N. C. Osti, M. Naguib, A. Ostadhossein, Y. Xie, P. R.C. Kent, B. Dyatkin, G. Rother, W. T. Heller, A. C.T. van Duin, Y. Gogotsi, and E. Mamontov. ACS Applied Materials & Interfaces 8 8859 (2016).

2. "Control of Electronic Properties of 2D Carbides (MXenes) by Manipulating their Transition Metal Layers,"B. Anasori, C. Shi, E. J. Moon, Y. Xie, C. A. Voigt, P. R. C. Kent, S. J. May, S. J. L. Billinge, M. W. Barsoum, and Y. Gogotsi. Nanoscale Horizons 1 227 (2016).

3. "Nanoscale elastic changes in two-dimensional Ti3C2Tx (MXene) pseudocapacitive electrodes," J. Come, Y. Xie, S. Jesse, S. V. Kalinin, P. R. C. Kent, and N. Balke J. Come, Y. Xie, M. Naguib, S. Jesse, S. V. Kalinin, Y. Gogotsi, P. R. C. Kent, and N. Balke. Advanced Energy Materials 6 1502290 (2016).

4. "Enhancing graphene capacitance by nitrogen: effects of doping configuration and concentration," Zhan, C.; Zhang, Y.; Cummings, P. T.; Jiang, D. Phys. Chem. Chem. Phys. 2016, 18 (6), 4668â4674.

5. "Influence of Surface Oxidation on Ion Dynamics and Capacitance in Porous and Nonporous Carbon Electrodes," Dyatkin, B.; Zhang, Y.; Mamontov, E.; Kolesnikov, A. I.; Cheng, Y.; Meyer, H. M.; Cummings, P. T.; Gogotsi, Y. J. Phys. Chem. C 201

6, acs.jpcc.6b01204. 6. "Contribution of Dielectric Screening to the Total Capacitance of Few-Layer Graphene Electrodes," Zhan, C.; Jiang, D. E., J. Phys. Chem. Lett., 7, 789â794 (2016). Accepted

7. "Atomic Defects in Monolayer Titanium Carbide (Ti3C2Tx) MXene," X. Sang, Y. Xie, M. Lin, M. Alhabeb, K. L. Van Aken, Y. Gogotsi, P. R.C. Kent, K. Xiao, and R. R. Unocic. Accepted in ACS Nano (2016).

8. "Understanding the pseudocapacitance of RuO2 from joint density functional theory," Zhan, C.; Jiang, D. E., J. Phys. Condens. Matter, in press (2016).

9. âRelationship Between Pore Size and Reversibile and Irreversibile Immobilizaiton of Ionic Liquid Electrolytes in Porous Carbon Under Applied Electric Potentialâ Shannon M. Mahurin, Eugene Mamontov, Matthew W. Thompson, Pengfei Zhang, C. Heath Turner, Peter T. Cummings, Sheng Dai, accepted, Applied Physics Letters (2016)

R. Hartkamp, T. C. Moore, C. R. Iacovella, M. A. Thompson, P. A. Bulsara, D. J. Moore, C. McCabe, âInvestigating the Structure of Multicomponent Gel Phase Lipid Bilayersâ, Biophysical Journal, 2016, 111(4), 813-823. Selected for cover: Biophysical Journal, Vol. 111, No. 4 (23 August 2016).

A. Z. Summers, C. R. Iacovella, M. R. Billingsley, S. T. Arnold, P. T. Cummings, C. McCabe, âInfluence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Studyâ, Langmuir, 2016, 32(10), 2348-2359.

T. C. Moore, C.R. Iacovella, R. Hartkamp, A. L. Bunge, C .McCabe, âA Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NSâ Journal of Physical Chemistry B, in press, DOI:10.1021/acs.jpcb.6b08046.

C. Klein, J. Sallai, T. J. Jones, C. R. Iacovella, C. McCabe, P. T. Cummings. âA hierarchical, component based approach to screening properties of soft matter." Mol. Mod. and Sim.: Applications and Perspectives, 2016, 79-92.

Guo, C. Q., Wu, C. Y., Chen, M. J., Zheng, T., Chen, N. Cummings, P. T., "Molecular modeling of fibronectin adsorption on topographically nanostructured rutile (110) surfaces," Applied Surface Science, 2016, 384, 36-44.

Zheng, T., Wu, C. Y., Chen, M. J., Zhang, Y. Cummings, P. T., "A DFT study of water adsorption on rutile TiO2 (110) surface: The effects of surface steps," Journal of Chemical Physics, 2016, 145, Art. No. 044702.

Zheng, T., Wu, C. Y., Chen, M. J., Zhang, Y. Cummings, P. T., "Molecular mechanics of the cooperative adsorption of a Pro-Hyp-Gly tripeptide on a hydroxylated rutile TiO2(110) surface mediated by calcium ions," Physical Chemistry Chemical Physics, 2016, 18, 19757-19764.

Curet-Arana Maria

1.) Y. Santiago-Rodríguez, E. Barreto-Rodríguez, M.C. Curet-Arana, Quantum Mechanical Study of CO2 and CO Hydrogenation on Cu(111) Surfaces Doped with Ga, Mg, and Ti, Journal of Molecular Catalysis A: Chemical, 2016, DOI: 10.1016/j.molcata.2016.07.005

2.) B. Montejo-Valencia, J.L. Salcedo, M.C. Curet-Arana, DFT Study of Closed and Open Sites of BEA, FAU, MFI, and BEC Zeolites Substituted with Tin and Titanium, Journal of Physical Chemistry C, 2016, 120 (4), 2176â2186, DOI: 10.1021/acs.jpcc.5b09815

3.) P. Meza-Morales, A. Santana-Vargas, M.C. Curet-Arana, DFT Analysis of Coordination Polymer Ligands: Unraveling the Electrostatic Properties and their Effect on CO2 Interaction, Adsorption, 2015, 21(6-7), 533-546. DOI: 10.1007/s10450-015-9692-6

4.) Y. Santiago, M.C. Curet-Arana, Quantum Mechanical Study of the Reaction of CO2 and Ethylene Oxide Catalyzed by Metal-Salen Complexes: Effect of the Metal Center and the Axial Ligand, React. Kinet. Mech. Catal., 2015, 116(2), 351-370. DOI: 10.1007/s11144-015-0904-6

5.) B. Montejo-Valencia, M.C. Curet-Arana, DFT Study of the Lewis Acidities and Relative Hydrothermal Stabilities of BEC and BEA Zeolites Substituted with Ti, Sn, and Ge, J. Phys. Chem. C. 2015, 119(8) 4148-4157. DOI: 10.1021/jp512269s Publications accepted: 1.) P.J. Meza-Morales, D.A. GÃmez-GualdrÃn, R.A. Arrieta-Perez, A.J. Hernandez-Maldonado, R.Q. Snurr, M.C. Curet-Arana, CO2 Adsorption-induced Structural Changes on Coordination Polymer Ligands Elucidated via Molecular Simulations and Experiments, Submitted to Dalton Transactions, 2016. 2.) Hernández-Maldonado, A.; Curet-Arana, M.C. âRigid and Flexible Nanoporous and Nanostructured Adsorbents for Gas Separation and Storageâ book chapter submitted to be included in âHigh Performance Nanostructured Materialsâ, Meador, M., Ed., Springer Verlag, 2015.

Curfman Mcinnes Lois

@inproceedings{MaySananRuppKnepleySmith2016, title = {Extreme-Scale Multigrid Components within PETSc}, author = {Dave A. May and Patrick Sanan and Karl Rupp and Matthew G. Knepley and Barry F. Smith}, booktitle = {Proceedings of the Platform for Advanced Scientific Computing Conference}, series = {PASC '16}, isbn = {978-1-4503-4126-4}, location = {Lausanne, Switzerland}, pages = {5:1--5:12}, articleno = {5}, numpages = {12}, url = {http://doi.acm.org/10.1145/2929908.2929913}, doi = {10.1145/2929908.2929913}, acmid = {2929913}, publisher = {ACM}, address = {New York, NY, USA}, keywords = {GPU, HPC, agglomeration, coarse-level solver, multigrid, parallel computing, preconditioning}, year = {2016} }

Dagdigian Paul

1. P. J. Dagdigian, J. Klos, M. R. Wartime, and M. H. Alexander, "Accurate transport properties for O(3P)-H and O(3P)-H2," J. Chem. Pays. (submitted). 2. P. J. Dagdigian, "Quantum scattering calculations of transport properties for the H-N2 and H-CH4 collision pairs," J. Phys. Chem. A (submitted).

Damrauer Niels

Damrauer, N. H.; Snyder, J. L. Symmetry-Directed Control of Electronic Coupling for Singlet Fission in Covalent Bis-Acene Dimers J. Phys. Chem. Lett. 2015, 6, 4456-4462.

Davidson Ronald

1. âRecent Progress in Understanding Electron Thermal Transport in NSTX" by Yang Ren, Elena Belova, Nikolai Gorelenkov, et al., submitted to Nucl. Fusion (2016).

2. Coupling of Neutral-beam-driven Compressional Alfvén Eigenmodes to Kinetic Alfvén Waves in NSTX and Energy Channelling, E. V. Belova, N. N. Gorelenkov, N. A. Crocker, J. B. Lestz, E. D. Fredrickson, K. Tritz, Proceedings of the 26th Int. Conf. Kyoto Japan, 2016 (International Atomic Energy Agency, Vienna, 2016).

Debusschere Bert

K.Morris,F.Rizzi,K.Sargsyan,K.Dahlgren,P.Mycek,C.Safta,O.P.LeMaítre,O.M.KnioandB.J.Debusschere - âScalability of Partial Differential Equations Preconditioner Resilient to Soft and Hard Faultsâ, International Supercomputing Conference (ISC), Frankfurt, 2016.

F. Rizzi, K. Morris, K. Sargsyan, P. Mycek, C. Safta, O.P. Le Maítre, O.M. Knio and B.J. Debusschere - âULFM- MPI Implementation of a Resilient Task-Based Partial Differential Equations Preconditionerâ, Fault Tolerance for HPC at eXtreme Scale (FTXS) Workshop, 19-26, 2016.

F.Rizzi,K.Morris,K.Sargsyan,P.Mycek,C.Safta,O.P.LeMaítre,O.M.Knio and B.J.Debusschere - âExploring the Interplay of Resilience and Energy Consumption for a Task-Based Partial Differential Equations Preconditionerâ, Workshop on Parallel Programming for Resilience and Energy Efficiency (PP4REE), co- located with PPoPP16, 2016.

F. Rizzi, K. Morris, K. Sargsyan, P. Mycek, C. Safta, O.P. Le Maítre, O.M. Knio and B.J. Debusschere - âPartial Differential Equations Preconditioner Resilient to Soft and Hard Faultsâ, 2015 IEEE International Conference on Cluster Computing, 552-562, 2015.

F.Rizzi,K.Morris,K.Sargsyan,P.Mycek,C.Safta,H.N.Najm,O.P.LeMaítre,O.M.KnioandB.J.Debusschere - âPDE Preconditioner Resilient to Soft and Hard Faultsâ, Poster, International Conference for High Performance Computing, Networking, Storage and Analysis, accepted, 2015.

Deelman Ewa

D. Krol, R. Ferreira da Silva, E. Deelman, and V. E. Lynch, Workflow Performance Profiles: Development and Analysis, in Euro-Par 2016: Parallel Processing Workshops, , 2016.

A. Mandal, P. Ruth, I. Baldin, D. Krol, G. Juve, R. Mayani, R. Ferreira da Silva, E. Deelman, J. Meredith, J. Vetter, V. Lynch, B. Mayer, J. Wynne III, M. Blanco, C. Carothers, J. LaPre, and B. Tierney, Toward and End-to-end Framework for Modeling, Monitoring, and Anomaly Detection for Scientific Workflows, in Workshop on Large-Scale Parallel Processing (LSPP 2016), 2016, pp. 1370-1379.

P. Gaikwad, A. Mandal, P. Ruth, G. Juve, D. Krol, and E. Deelman, Anomaly Detection for Scientific Workflow Applications on Networked Clouds, in IEEE 2016 International Conference on High Performance Computing & Simulation (HPCS 2016), 2016.

Delaire Olivier

D. Bansal, C.W. Li, A.H. Said, D.L. Abernathy, J. Yan, and O. Delaire, âElectron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7-xTexâ, Phys. Rev. B92, 214301 (2015) â DOI:10.1103/PhysRevB.92.214301

O. Delaire, I. I. Al-Qasir, A. F. May, C. W. Li, B. C. Sales, J. L. Niedziela, J. Ma, M. Matsuda, D. L. Abernathy, and T. Berlijn, âHeavy-impurity resonance, hybridization, and phonon spectral functions in Fe1âxMxSi (M=Ir, Os)â, Phys. Rev. B 91, 094307 (2015) â DOI:10.1103/PhysRevB.91.094307

Delaire, O, Marty, K, Stone, MB, Kent, PRC, Lucas, MS, Abernathy, DL, Mandrus, D, and Sales, BC. "Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder." Proceedings of the National Academy of Sciences of USA 108, no. 12 (2011): 4725-4730.

Demmel James

Reconstructing Householder Vectors from Tall-Skinny QR J. Par. Distr. Comp. Aug 2015

Grey Ballard, James Demmel, Laura Grigori, Mathias Jacquelin, and Hong Diep Nguyen (available at dx.doi.org/10.1016/j.jpdc.2015.06.003)

) Paper: CA-SVM: Communication-avoiding support vector machines on clusters International Parallel & Distributed Processing Symposium (IPDPS'15), May 2015 Yang You, James Demmel, Kenneth Czechowski, Le Song, Richard Vuduc [Best Paper Award]

Detmold William

S. Meinel, D. van Dyk, ``Using $\Lambda_b\to \Lambda\mu^+\mu^-$ data within a Bayesian analysis of $Delta B = Delta S = 1$ decays,'' Phys. Rev. D 94, 013007 (2016)

W. Detmold, S. Meinel, ``$\Lambda_b \to \Lambda \ell^+ \ell^-$ form factors, differential branching fraction, and angular observables from lattice QCD with relativistic $b$ quarks,'' Phys. Rev. D 93, 074501 (2016)

Devanathan Ram

1. R. Devanathan, D. Chase-Woods, Y. Shin, and D. W. Gotthold, âMolecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow,â Scientific Reports 6 (2016) 29484.

Devereaux Thomas

M. Claassen, C. Jia, B. Moritz, T.P. Devereaux, "All-Optical Materials Design of Chiral Edge Modes in Transition-Metal Dichalcogenides," arXiv:1603.04457 (accepted in Nature Communications) Z. Wang, S. McKeown Walker, A. Tamai, Y. Wang, Z. Ristic, F.Y. Bruno, A. de la Torre, S. RiccÃ, N. C. Plumb, M. Shi, P. Hlawenka, J. Sánchez-Barriga, A. Varykhalov, T. K. Kim, M. Hoesch, P. D. C. King, W. Meevasana, U. Diebold, J. Mesot, B. Moritz, T. P. Devereaux, M. Radovic and F. Baumberger, "Tailoring the Nature and Strength of Electron-Phonon Interactions in the SrTiO3(001) Two-Dimensional Electron Liquid," Nature Materials 15, 835 (2016)

H.Y. Huang, C.J. Jia, Z.Y. Chen, K. Wohlfeld, B. Moritz, T.P. Devereaux, W.B. Wu, J. Okamoto, W.S. Lee, M. Hashimoto, Y. He, Z.X. Shen, Y. Yoshida, H. Eisaki, C.Y. Mou, C.T. Chen, D.J. Huang, "Raman and fluorescence characteristics of resonant inelastic X-ray scattering from doped superconducting cuprates," Scientific Reports 6, 19657 (2016)

C. J. Jia, K. Wohlfeld, Y. Wang, B. Moritz, T. P. Devereaux, "Using RIXS to Uncover Elementary Charge and Spin Excitations," Physical Review X 6, 021020 (2016)

Y. Wang, B. Moritz, C.-C. Chen, C. J. Jia, M. van Veenendaal, T. P. Devereaux, "Using Nonequilibrium Dynamics to Probe Competing Orders in Mott-Peierls System," Physical Review Letters 116, 086401 (2016)

Y. F. Kung, C.-C. Chen, Yao Wang, E.W. Huang, E. A. Nowadnick, B. Moritz, R. T. Scalettar, S. Johnston, and T. P. Devereaux, âCharacterizing the three-orbital Hubbard model with determinant quantum Monte Carlo,â Physical Review B 93, 155166 (2016)

Y. F. Kung, E. A. Nowadnick, C. J. Jia, S. Johnston, B. Moritz, R. T. Scalettar, and T. P. Devereaux, âDoping evolution of spin and charge excitations in the Hubbard model,â Physical Review B 92, 195108 (2015)

Ding Hepeng

[1] A. Vattre, T. Jourdan, H. Ding, C. Marinica, and M. J. Demkowicz, âNon Random Walk Diffusion Enhances the Sink Strength of Semicoherent Interfacesâ, Nature Communications 7, 10424 (2016)

[2] K. Lin, H. Ding, and M. J. Demkowicz, "Formation, migration, and clustering energies of interstitial He in α-quartz and Î-cristobaliteâ, Journal of Nuclear Materials 479, 224 (2016)

Doren Douglas

âDFT Study of Solvent Effects in Acid-Catalyzed DielsâAlder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydrideâ, T. Salavati-fard, S. Caratzoulas, and D. J. Doren, J. Phys. Chem. A 119, 9834 (2015).

Dorland William

NF Loureiro, William Dorland, Luis Fazendeiro, Anjor Kanekar, Alfred Mallet, MS Vilelas, A Rocco, Viriato: A FourierâHermite spectral code for strongly magnetized fluidâkinetic plasma dynamics, Comp. Phys. Comm., 206:45:2016.

George J Wilkie, William Dorland, Fundamental form of the electrostatic δf-PIC algorithm and discovery of a converged numerical instability, PoP, 23:052111:2016

GJ Wilkie, IG Abel, EG Highcock, William Dorland, Fundamental form of the electrostatic δf-PIC algorithm and discovery of a converged numerical instability, JPP, 81:905810306:2015

George J. Wilkie, Ian G. Abel, Matt Landreman and William Dorland, Transport and deceleration of fusion products in microturbulence, PoP, 23:060703:2016. (Editor's pick)

H. Hietala, J. F. Drake, T. D. Phan, J. P. Eastwood and J. P. McFadden, Ion temperature anisotropy across reconnection exhaust jets, Geophys. Res. Lett. 42, 7239, 2015 (doi:10.1002/2015GL065168).

C. C. Haggerty, M. A. Shay, J. F. Drake, T. D. Phan and C. T. McHugh, The competition of electron and ion heating during magnetic reconnection, Geophys. Res. Lett. 42, doi:10.1002/2015GL065961, 2015.

J. T. Dahlin, J. F. Drake and M. Swisdak, Electron Acceleration in 3D Magnetic Reconnection with a Guide Field, Phys. Plasmas Lett. 22, 100704, 2015.

G. T. Roberg-Clark, J. F. Drake, Christopher S. Reynolds and M. Swidak, Suppression of thermal conduction in high beta plasma, ApJ Lett., in press, 2016.

M Landreman and A H Boozer, "Efficient magnetic fields for supporting toroidal plasmas," Physics of Plasmas 23, 032506 (2016).

N A Pablant, A Dinklage, M Landreman, et al, and the W7-X team, "Investigation of the core radial electric field in Wendelsetin 7-X plasmas," 43rd European Physical Society Conference on Plasma Physics, Leuven (2016). http://ocs.ciemat.es/EPS2016PAP/pdf/P4.013.pdf

A Dinklage, M Landreman, et al, and the W7-X Team, "Core confinement in Wendelstein 7-X limiter plasmas," 43rd European Physical Society Conference on Plasma Physics, Leuven (2016). http://ocs.ciemat.es/EPS2016PAP/pdf/O2.107.pdf

G J Wilkie, I G Abel, M Landreman, and W Dorland, "Microturbulence-induced modifications to the alpha particle distribution," 43rd European Physical Society Conference on Plasma Physics, Leuven (2016). http://ocs.ciemat.es/EPS2016PAP/pdf/P2.048.pdf

G Merlo, O Sauter, S Brunner, A Burckel, Y Camenen, FJ Casson, W Dorland, E Fable, T Görler, F Jenko, AG Peeters, D Told, L Villard, Linear multispecies gyrokinetic flux tube benchmarks in shaped tokamak plasmas, PoP, 23:032104:2016.

Edwards Robert

1) Isoscalar $\pi\pi$ scattering and the $\sigma$ resonance from QCD By Raul A. Briceno, Jozef J. Dudek, Robert G. Edwards, David J. Wilson. arXiv:1607.05900, submitted to Phys.Rev.Lett. 1) The $\pi\pi\rightarrow \pi\gamma^\ast$ amplitude and the resonant $\rho\rightarrow\pi\gamma^\ast$ transition from lattice QCD By Raul A. Briceno, Jozef J. Dudek, Robert G. Edwards, Christian J. Shultz, Christopher E. Thomas, David J. Wilson. Phys.Rev. D93 (2016) 11, 114508

2) An $a_0$ resonance in strongly coupled $\pi\eta$, $\K\bar{K}$ scattering from lattice QCD By Jozef J. Dudek, Robert G. Edwards, David J. Wilson. Phys.Rev. D93 (2016) 11, 114508

3) The resonant $\pi^+\gamma\right\pi^+\pi^0$ amplitude from Quantum Chromodynamics By Raul A. Briceno, Jozef J. Dudek, Robert G. Edwards, Christian J. Shultz, Christopher E. Thomas, David J. Wilson. Phys.Rev.Lett. 115 (2015)

4) Coupled $\pi\pi$, $K\bar{K}$ scattering in $P$-wave and the $\rho$ resonance from lattice QCD By David J. Wilson, Raul A. Briceno, Jozef J. Dudek, Robert G. Edwards, Christopher E. Thomas. Phys.Rev. D92 (2015) 9, 094502

Fanfarillo Alessandro

Fanfarillo A., Del Vento D., Nichols P., (2016) "Optimizing Communication and Synchronization in CAF Applications", COMHPC 16, submitted. - Cardellini V., Fanfarillo A., Filippone S., (2016) "Heterogeneous CAF-based Load Balancing on Intel Xeon Phi", AsHES 16.

Feldman Daniel

Kahn, B.H., X.L. Huang, G.L. Stephens, W.D. Collins, D.R. Feldman, H. Su, S. Wong, Q. Yue (2016), ENSO regulations of far- and mid-infrared contributions to clear-sky OLR, Geophysical Research Letters, 43, doi:10.1002/2016GL070263.

Pincus, R., P.M. Forster, B. Stevens (2016) The Radiative Forcing Model Intercomparison Project (RFMIP): Experimental Protocol for CMIP6, GeoSci. Mod. Dev.,:doi:10.5194/gmd-2016-88

Fernandez Rodrigo

1) Super-Eddington stellar winds driven by near-surface energy deposition Authors: E. Quataert, R. Fernandez, D. Kasen, H. Klion, B. Paxton Journal: Monthly Notices of the Royal Astronomical Society, 458, 1214 (2016)

2) Electromagnetic signatures of neutron star mergers in the advanced LIGO era Authors: R. Fernandez, B. Metzger Journal: Annual Review of Nuclear and Particle Science, in press, arXiv:1512.05435

3) Production of the entire range of r-process nuclides by black hole accretion disk outflows from neutron star mergers Authors: M.-R. Wu, R. Fernandez, G. Martinez-Pinedo, B. Metzger Journal: Monthly Notices of the Royal Astronomical Society, in press, arXiv: 1607.05290

Fiorucci Simon

"Results from a search for dark matter in LUX with 332 live days of exposure" (2016), submitted to PRL, arXiv:1608.07648 "Low-energy (0.7-74 keV) nuclear recoil calibration of the LUX dark matter experiment using D-D neutron scattering kinematics" (2016), submitted to PRC, arXiv:1608.05381

"Chromatographic separation of radioactive noble gases from xenon" (2016), submitted to Astropart. Phys., arXiv:1605.03844 "First spin-dependent WIMP-nucleon cross section limits from the LUX experiment" (2016), Phys. Rev. Lett. 116, 161302, arXiv:1602.0348

"Improved WIMP scattering limits from the LUX experiment" (2015), Phys. Rev. Lett. 116, 161301, arXiv:1512.03506

"Tritium calibration of the LUX dark matter experiment" (2016), Phys. Rev. D 93, 072009, arXiv:12512:03133 "FPGA-based Trigger System for the LUX Dark Matter Experiment" (2015), NIMA 818, Pg.57-67, arXiv:1511.03541

Fleming Graham

K. Amarnath, D. I. G. Bennett, A. R. Schneider, and G. R. Fleming, "Multiscale model of light harvesting by photosystem II in plants," PNAS 113 (5) 1156-1161 (2015)

Freericks James

A. F. Kemper, H. R. Krishnamurthy, J. K. Freericks. âThe role of average time dependence on the relaxation of excited electron populations in nonequilibrium many-body physics.â Fortschr. Phys. (2016) DOI:10.1002/prop.201600042

Alexander Kemper and James Freericks, "Relationship between Population Dynamics and the Self-Energy in Driven Non-Equilibrium Systems", Entropy 18, 180 (2016). DOI: 10.3390/e18050180.

O. P. Matveev, A. M. Shvaika, T. P. Devereaux, and J. K. Freericks, "Nonequilibrium response of an electron mediated charge-density-wave-ordered material to a large dc electric field", Phys. Rev. B 93, 045110 (2016). DOI: 10.1103/PhysRevB.93.045110.

J. K. Freericks, O. P. Matveev, A. M. Shvaika, and T. P. Devereaux, "Theoretical description of pump/probe experiments in nesting induced charge density wave insulators", Proc. SPIE 9835, Ultrafast Bandgap Photonics, 98351F (2016). DOI: 10.1117/12.2223335.

O. P. Matveev, A. M. Shvaika, T. P. Devereaux, and J. K. Freericks, "Nonequilibrium dynamical mean-field theory for the charge-density-wave phase of the Falicov-Kimball model", J. Supercond. Nov. Magn. 29, 581 (2016). DOI: 10.1007/s10948-015-3304-2.

M.A. Sentef, A.F. Kemper, A. Georges and C. Kollath. âTheory of light-enhanced phonon- mediated superconductivity.â Phys. Rev. B 93, 144506 (2016). DOI:10.1103/PhysRevB.93.144506

A.F. Kemper, M. A. Sentef, B. Moritz, J. K. Freericks, and T. P. Devereaux. âDirect observation of Higgs mode oscillations in the pump-probe photoemission spectra of electron-phonon mediated superconductors.â Phys. Rev. B 92, 224517 (2015). DOI:10.1103/PhysRevB.92.224517

Fregoso Benjamin

1. Benjamin M. Fregoso and Sinisa Coh, Intrinsic surface dipole in topological insulators. J. Phys.: Condens. Matter 27 (2015), 422001 (Fast Track Communication)

2. Madhab Neupane, Su-Yang Xu, Yukiaki Ishida, Shuang Jia, Benjamin M. Fregoso, Chang Liu, Ilya Belopolski, Guang Bian, Nasser Alidoust, Tomasz Durakiewicz, Victor Galitski, Shik Shin, Robert J. Cava, and M. Zahid Hasan, Gigantic surface life-time of an intrinsic topological insulator. Phys. Rev. Lett. 115, 116801 (2015) (Editor's Suggestion)

3. Jan P. Dahlhaus, Benjamin M. Fregoso, Joel E. Moore, Magnetization Signatures of Light-Induced Quantum Hall Edge States. Phys. Rev. Lett. 114, 24680 (2015)

Frenklach Michael

âReply to âWhen rate constants are not enoughâ,â J. R. Barker, M. Frenklach, and D. M. Golden, J. Phys. Chem A 120, 313-317 (2016).

Ravi Singh and Michael Frenklach. "A mechanistic study of the influence of graphene curvature on the rate of high-temperature oxidation by molecular oxygen." Carbon 101 (2016): 203-212.

âQuantum Monte Carlo study of the reactions of CH with acrolein: Major and minor channels,â S. Pakhira, R. I. Singh, O. Olatunji-Ojo, M. Frenklach, and W. A. Lester, Jr., J. Phys. Chem. A 120, 3602-3612 (2016).

Fryman Joshua

The Open Community Runtime: A Runtime System for Extreme Scale Computing Timothy G. Mattson*, Romain Cledat*, Vincent Cave´*, Vivek Sarkar+, Zoran Budimlic´+, Sanjay Chatterjee+, Josh Fryman*, Ivan Ganev*, Robin Knauerhase*, Min Lee*, BenoËıt Meister++, Brian Nickerson*, Nick Pepperling*, Bala Seshasayee*, Sagnak Tasirlar**, Justin Teller***, and Nick Vrvilo+ *Intel Corporation, Hillsboro OR, USA +Rice University, Houston TX, USA ++Reservoir Labs, New York NY, USA **Facebook, Menlo Park CA, USA **Two Sigma Investments, LP HPEC 2016

Fu Guoyong

Y. Chen, J. Chowdhury, N. Maksimovic, S. E. Parker and W. Wan, ``Gyrokinetic-ion drift-kinetic-electron simulation of the (m = 2, n = 1) cylindrical tearing mode,'' Phys. Plasmas 23, 056101 (2016)

J. Chowdhury, Yang Chen, Weigang Wan, Scott E. Parker, W. Guttenfelder and J. M. Canik, Phys. Plasmas 23, 012513 (2016);

Y.~Chen, J. Chowdhury, S. E. Parker and W. Wan, ``Finite Larmor radius effects on the (mâ=â2, nâ=â1) cylindrical tearing mode,'' Phys. Plasmas 22, 042111 (2015)

Zhang, R. B.; Fu, G. Y.; White, R. B.; et al., "Local wave particle resonant interaction causing energetic particle prompt loss in DIII-D plasmas", Nucl. Fusion 55, 122002 (2015)

Fultz Brent

M. Bernardi and J. C. Grossman, Computer Calculations across Time and Length Scales in Photovoltaics, Energy and Environmental Science, 9, 2197 (2016). DOI:10.1039/C6EE01010E

M. Bernardi, First-principles dynamics of electrons and phonons, European Journal of Physics B (2016), Accepted, in press, arXiv:1607.00080v1

Lisa Mary Mauger, Phonon Thermodynamics of Iron and Cementite, Ph.D. in Applied Physics, California Institute of Technology, May 28, 2015.

L. Mauger, J. E. Herriman, O. Hellman, S. J. Tracy, M.S. Lucas, J.A. Muoz, Yuming Xiao, J. Li and B. Fultz, Phonons and Elasticity of Cementite through the Curie Temperature, Phys. Rev. B. Accepted 11 October 2016

Galli Giulia

⢠Nonempirical range-separated hybrid functionals for solids and molecules Jonathan Skone, Marco Govoni, and Giulia Galli Phys. Rev. B 93, 235106 (2016)

⢠Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies Hosung Seo, Marco Govoni, and Giulia Galli Sci. Rep. 6, 20803 (2016)

⢠Simultaneous Enhancements in Photon Absorption and Charge Transport of BiVO4 Photoanodes for Solar Water Splitting Tae Woo Kim, Yuan Ping, Giulia Galli, and Kyoung-Shin Choi Nature Comm. 6, 8769 (2015)

⢠Colloidal Nanoparticles for Intermediate Band Solar Cells Márton Vörös, Giulia Galli, and Gergely Zimanyi ACS Nano 9, 6882 (2015)

⢠Surface Dangling Bonds Are a Cause of B-Type Blinking in Si Nanoparticles Nicholas Brawand, Márton Vörös and Giulia Galli Nanoscale 7, 3737 (2015)

Gandolfi Stefano

Stefano Gandolfi, Alexandros Gezerlis, J. Carlson, "Neutron Matter from Low to High Density", Annu. Rev. Nucl. Part. Sci. 65, 303 (2015).

Renato Pessoa, S. Gandolfi, S. A. Vitiello, K. E. Schmidt, "Contact interaction in an unitary ultracold Fermi gas", Phys. Rev. A 92, 063625 (2015).

Alexander Galea, Hillary Dawkins, Stefano Gandolfi, Alexandros Gezerlis, "Diffusion Monte Carlo study of strongly interacting 2D Fermi gases", Phys. Rev. A 93, 023602 (2016).

I. Tews, S. Gandolfi, A. Gezerlis, A. Schwenk, "Quantum Monte Carlo calculations of neutron matter with chiral three-body forces", Phys. Rev. C 93, 024305 (2016).

J. E. Lynn, I. Tews, J. Carlson, S. Gandolfi, A. Gezerlis, K. E. Schmidt, A. Schwenk, "Chiral Three-Nucleon Interactions in Light Nuclei, Neutron-alpha Scattering, and Neutron Matter", Phys. Rev. Lett. 116, 062501 (2016).

Lucas Madeira, Silvio A. Vitiello, Stefano Gandolfi, Kevin E. Schmidt, "A vortex line in the unitary Fermi gas", Phys. Rev. A 93, 043604 (2016).

A. Lovato, S. Gandolfi, J. Carlson, Steven C. Pieper, R. Schiavilla, "Electromagnetic response of 12C: a first-principles calculation", Phys. Rev. Lett. 117, 082501 (2016).

Ganesh Panchapakesan

1. Gurpreet Dhindsa, Debsindhu Bhowmik, Monojoy Goswami, Hugh OâNeill, Eugene Mamontov, Bobby G. Sumpter, Liang Hong, P. Ganesh and Xiang-chiang Chu, âEnhanced Dynamics of Hydrated tRNA on Nanodiamond Surfaces: A Combined Neutron Scattering and MD Simulation Studyâ, J. Physical Chemistry B, (just accepted manuscript)

2. Kathleen Alexander, P. Ganesh, Miaofang Chi, P. R. C. Kent and Bobby G. Sumpter, âGrain Boundary Stability and Influence on Ionic Conductivity in a Disordered Perovskite â a First-Principles Investigation of Lithium Lanthanum Titanateâ, (accepted in MRS Communications, 2016)

3. Houlong L. Zhuang, L. Zhang, H. Xu, P. R. C. Kent, P. Ganesh and V. R. Cooper, âTunable One- Dimensional Electron Gas Carrier Densities at Oxide Nanostructured Interfacesâ, Sci. Rep., 6, 25352 (2016)

4. Lipeng Zhang, Bin Liu, Houlong L. Zhuang, P. R. C. Kent, Valentino R. Cooper, P. Ganesh and Haixuan Xu, âOxygen Vacancy Diffusion in Bulk SrTiO3 from Density Functional Theory Calculationsâ, Comp. Mats. Sci., 118, 309 (2016) 5. Dalar Nazarian, P. Ganesh and David S. Sholl, âBenchmarking Density Functional Theory Predictions of Framework Structures and Properties in a Chemically Diverse Test Set of Metal Organic Frameworksâ, J. Mats. Chem. A, 3, 22432 (2015)

Geissler Phillip

N. Schwierz, C. V. Frost, P. L. Geissler and M. Zacharias.â¨Dynamics of Seeded AÎ40-Fibril Growth from Atomistic Molecular Dynamics Simulations: Kinetic Trapping and Reduced Water Mobility in the Locking Step.â¨J. Am. Chem.ÂSoc.,Â138(2), 527-539, 2016

N. Schwierz, R. K. Lam, Z. Gamlieli, J. J. Tills, P. L. Geissler and R. J. Saykally.â¨Hydrogen and electric power generation from liquid microjets: Design principles for optimizing conversion effciency.Ââ¨J. Phys. Chem. C, 120(27), 14513-14521, 2016

Gezerlis Alexandros

* Diffusion Monte Carlo study of strongly interacting 2D Fermi gases Alexander Galea, Hillary Dawkins, Stefano Gandolfi, and Alexandros Gezerlis Phys. Rev. A 93, 023602 (2016)

* Static Response of Neutron Matter Mateusz Buraczynski and Alexandros Gezerlis Phys. Rev. Lett. 116, 152501 (2016)

* Probing mixed-spin pairing in heavy nuclei Brendan Bulthuis and Alexandros Gezerlis Phys. Rev. C 93, 014312 (2016)

* Chiral Three-Nucleon Interactions in Light Nuclei, Neutron-α Scattering, and Neutron Matter J. E. Lynn, I. Tews, J. Carlson, S. Gandolfi, A. Gezerlis, K. E. Schmidt, A. Schwenk Phys. Rev. Lett. 116, 062501 (2016)

* Quantum Monte Carlo calculations of neutron matter with chiral three-body forces I. Tews, S. Gandolfi, A. Gezerlis, A. Schwenk Phys. Rev. C 93, 024305 (2016)

Ghan Steven

Wang, M., V. Larson, S. Ghan, M. Ovchinnikov, D. P. Schanen, H. Xiao, X. Liu, P. Rasch, and Z. Guo, 2015: A Multi-scale Modelling Framework model (superparameteized CAM5) with a higher-order turbulence closure: model description and low cloud simulations. J. Adv. Model. Earth Sys., 7, doi:10.1002/2014MS000375.

DeFlorio, M. J., I. D. Goodwin, D. R. Cayan, A. J. Miller, S. J. Ghan, D. W. Pierce, L. M. Russell, and B. Singh, 2016: Interannual modulation of subtropical Atlantic boreal summer dust interannual variability by ENSO, Clim. Dyn., 46, 585-599, DOI 10.1007/s00382-015-2600-7.

Zhang, K., C. Zhao, H. Wan, Y. Qian, R. Easter, S. Ghan, K. Sakaguchi, and X. Liu, 2016: Quantifying the impact of sub-grid surface wind variability on sea salt and dust emissions in CAM5. Geosci. Mod. Dev., 9, 607â632, doi:10.5194/gmd-9-607-2016.

Ghan, S., M. Wang, S. Zhang, S. Ferrachat, A. Gettelman, J. Griesfeller, Z. Kiplingâ¨, U. Lohmann, H. Morrison, D. Neubauer, D. G. Partridgeâ¨, P. Stierâ¨, T. Takemura, H. Wang, and K. Zhang, 2016: Challenges in constraining anthropogenic aerosol effects on cloud radiative forcing using present-day spatiotemperal variability. Proc. Nat. Acad. Sci., 113, 5804â5811, www.pnas.org/cgi/doi/10.1073/pnas.1514036113.

Zhang, S., M. Wang, S. Ghan, A. Ding, H. Wang, K. Zhang, D. Neubauer, U. Lohmann, S. Ferrachat, T. Takeamura, A. Gettelman, H. Morrison, Y. Lee, D. Shindell, D. Partridge, P. Stier, Z. Kipling, and C. Fu, 2016: On the characteristics of aerosol indirect effect based on dynamic regimes in global climate models. Atmos. Chem. Phys., 6, 2765â2783, doi:10.5194/acp-16-2765-2016â¨

Zhang, S., M. Wang, S. Ghan, A. Ding, H. Wang, K. Zhang, D. Neubauer, U. Lohmann, S. Ferrachat, T. Takeamura, A. Gettelman, H. Morrison, Y. Lee, D. Shindell, D. Partridge, P. Stier, Z. Kipling, and C. Fu, 2016: On the characteristics of aerosol indirect effect based on dynamic regimes in global climate models. Atmos. Chem. Phys., 6, 2765â2783, doi:10.5194/acp-16-2765-2016â¨. .

Lou, S., L. M. Russell, Y. Yang, L. Xu, M. A. Lamjiri, M. DeFlorio, A. J. Miller, D.W. Pierce, D. Cayan, S. J. Ghan, Y. Liu, and B. Singh, (2016). Impacts of the East Asia monsoon on springtime dust concentrations and its direct effects over China. J. Geophys. Res., 10.1002/2016JD024758

Yang. Y., L. M. Russell, S. Lou, M. A. Lamjiri, Y. Liu, B. Singh, and S. J. Ghan, 2016: Changes in sea salt emissions enhance ENSO variability. J. Clim., accepted 8-25.

Ghosh Gautam

1. A hierarchical microstructure due to chemical ordering in the bcc lattice:Early stages of formation in a ferritic FeâAlâCrâNiâTi alloy C.H. Liebscher, V.R. Radmilovic, U. Dahmen, N.Q. Vo, D.C. Dunand, M. Asta and G. Ghosh Acta Materialia, 92, 220-232 (2015) doi: http://dx.doi.org/10.1016/j.actamat.2015.03.043

2. A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli G. Ghosh AIP Advances, 5, 087102-1 to 087102-21 (2015) doi: http://dx.doi.org/10.1063/1.4928208

3. A first-principles study of cementite (Fe3C) and its alloyed counterparts: Structural properties, stability, and electronic structure V.I. Razumovskiy and G. Ghosh Computational Materials Science, 110, 169 to 181 (2015) doi: http://dx.doi.org/10.1016/j.commatsci.2015.08.006

Gibson John

1) âSynthesis and Hydrolysis of Uranyl, Neptunyl and Plutonyl Gas-Phase Complexes Exhibiting Discrete Actinide-Carbon Bonds,â P. D. Dau, D. Rios, Y. Gong, M. C. Michelini, J. Marçalo, D. K. Shuh, M. Mogannam, M. J. Van Stipdonk, T. A. Corcovilos, J. K. Martens, J. Oomens, G. Berden, B. Redlich, J. K. Gibson, Organometallics 25 (2016) 1228-1240 (DOI: 10.1021/acs.organomet.6b00079).

2) âGas-Phase Activation of Carbon Dioxide by a Terminal Uranium-Nitrogen Bond: A Demonstration of the Principle of Microscopic Reversibility,â P. D. Dau, P. B. Armentrout, M. C. Michelini, J. K. Gibson, Phys. Chem. Chem. Phys. 18 (2016) 7334-7340 (DOI: 10.1039/c6cp00494f).

3) âElectrospray Production and Collisional Dissociation of Lanthanide/Methylsulfonyl Anion Complexes: Sulfur Dioxide Anion as a Ligand,â Y. Gong, M. C. Michelini, J. K. Gibson, Int. J. Mass Spectrom. 392 (2015) 45-52 (DOI: 10.1016/j.ijms.2015.09.003).

Glenzer Siegfried

R. Mishra, F. Fiuza and S. Glenzer "Enhanced ion acceleration in transition from opaque to transparent plasmas", New Journal of Physics (2016), submitted. acknowledging NERSC resources.

M. Gauthier et al. "Characterization of >10 megagauss magnetic fields from relativistic Biermann Battery mechanism during intense laser-plasma interaction", Physical Review Letters (2016), submitted. acknowledging NERSC resources.

Glezakou Vassiliki-Alexandra

1. David C. Cantu, Juntaek Lee, Mal-Soon Lee, David J. Heldebrant, Phillip K. Koech, Charles, J. Freeman, Roger Rousseau, and Vassiliki-Alexandra Glezakou, Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity, J. Phys. Chem. Lett. 7, 1646 (2016).

2. Konstantinos Alexopoulos, Mal-Soon Lee, Yue Liu, Yuchun Zhi, Yuanshuai Liu, Marie- Françoise Reyniers, Guy B. Marin, Vassiliki-Alexandra Glezakou, Roger Rousseau, Johannes A. Lercher, Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy and Adsorption Free Energy of Ethanol in H-ZSM-5, J. Phys. Chem. C 120, 7172 (2016).

Goldey Matthew

Goldey, M; Reid, D; de Pablo, J.; Galli G Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport Phys. Chem. Chem. Phys. DOI 10.1039/C6CP04999K

Gopal Anand

Sheppard, Colin J.R., Andrew Harris, and Anand R. Gopal. âCost-Effective Siting of Electric Vehicle Charging Infrastructure with Agent-Based Modeling.â IEEE Transactions on Transportation Electrification, March 2016. Sheppard, Colin J.R., Anand R. Gopal, Andrew Harris, and Arne Jacobson. âCost-Effective Electric Vehicle Charging Infrastructure Siting for Delhi.â Environmental Research Letters 11, no. 6 (June 2016).

Gordon Daniel

M.H. Helle, D.F. Gordon, D. Kaganovich, Y. Chen, J.P. Palastro, and A. Ting, "Accelerated ions from a laser driven Z-pinch," Phys. Rev. Lett., accepted

Govind Niri

Fischer SA, CJ Cramer, and N Govind. 2015. "Excited State Absorption from Real- Time Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 11(9):4294-4303. DOI: 10.1021/acs.jctc.5b00473 Zhang Y, S Mukamel, M Khalil, and N Govind. 2015. "Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 11(12):5804-5809. DOI: 10.1021/acs.jctc.5b00763

Govoni Marco

1) Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies Hosung Seo, Marco Govoni, and Giulia Galli Sci. Rep.6, 20803 (2016) This publication was highlighted by NERSC: Could Aluminum Nitride Produce Quantum Bits? http://www.nersc.gov/news-publications/nersc-news/science-news/2016/could-aluminum- nitride-be-engineered-to-produce-quantum-bits/

2) Nonempirical range-separated hybrid functionals for solids and molecules Jonathan Skone, Marco Govoni, and Giulia Galli Phys. Rev. B93, 235106 (2016)

3) Generalization of dielectric dependent hybrid functionals to finite systems Nicholas Brawand, Marton Voros, Marco Govoni, and Giulia Galli Phys. Rev. X(2016), accepted For a list databases published online see: www.west-code.org.

Grabow Lars

1.) M. D. Oleksiak, A. Ghorbanpour, M. T. Conato, B. P. McGrail, L. C. Grabow, R. K. Motkuri, J. D. Rimer, âNovel Synthesis Strategies for Ultrastable Zeolite GIS Polymorphs as Sorbents for Selective Separationsâ, Chem. Eur. J. (in press), 2016

2.) J. Shuai, H. D. Yoo, Y. Liang, Y. Li, Y. Yao, L. C. Grabow, "Density Functional Theory Study of Li, Na, and Mg Intercalation and Diffusion in MoS2 with Controlled Interlayer Spacing", Mater. Res. Express 3, 064001, 2016

3.) K. Goulas, S. Sreekumar, Y. Song, P. Kharidehal, G. Gunbas, P. Dietrich, G. Johnson, Y. Wang, A. Grippo, L. C. Grabow, A. Gokhale, D. F. Toste, "Synergistic Effects in Bimetallic Palladium-Copper Catalysts Improve Selectivity in Oxygenate Coupling Reactions", J. Am. Chem. Soc. 138, 6805-6812, 2016

4.) A. Ghorbanpour, J. D. Rimer, L. C. Grabow, "Computational Assessment of the Dominant Factors Governing the Mechanism of Methanol Dehydration over H-ZSM-5 with Heterogeneous Al Distribution", ACS Catal. 6, 2287â2298, 2016

Gratta Giorgio

C.G. Davis et al. (EXO-200 Collaboration), An Optimal Energy Estimator to Reduce Correlated Noise for the EXO-200 Light Readout, Journal of Instrumentation, Volume 11, July 2016

J. B. Albert et al. (EXO-200 Collaboration), First Search for Lorentz and CPT Violation in Double Beta Decay with EXO-200, Phys. Rev. D 93, 072001 â Published 1 April 2016

J. B. Albert et al. (EXO-200 Collaboration), Cosmogenic Backgrounds to 0ÎÎÎ in EXO-200, Journal of Cosmology and Astroparticle Physics, Volume 2016, April 2016

J. B. Albert et al. (EXO-200 Collaboration), Search for 2ÎÎÎ decay of 136Xe to the 0+1 excited state of 136Ba with EXO-200, Phys. Rev. C 93, 035501 â Published 8 March 2016

Greeley Jeffrey

1. H. Yildirim, A. Kinaci, M. Chan, and J. Greeley, âFirst-Principles Analysis of Defect Thermodynamics and Ion Transport in Inorganic SEI Compounds: LiF and NaF.â ACS Applied Materials and Interfaces 7 (2015) 18985-18996. DOI: 10.1021/acsami.5b02904

2. C. Han, P. Majumdar, E. Marinero, A. Aguilar-Tapia, R. Zanella, J. Greeley, and V. Ortalan, âHighly Stable Bimetallic AuIr/TiO2 Catalyst: Physical Origins of the Intrinsic High Stability Against Sintering,â Nano Letters 15 (2015) 8141-8147. DOI: 10.1021/acs.nanolett.5b03585

3. D. Raciti, J. Kubal, C. Ma, M. Barclay, M. Gonzalez, M. Chi, J. Greeley, K. More, and C. Wang, âPt3Re alloy nanoparticles as electrocatalysts for the oxygen reduction reaction,â Nano Energy 20 (2016) 202-211. DOI: 10.1016/j.nanoen.2015.12.014

4. B. Bukowski and J. Greeley, âScaling Relationships for Molecular Adsorption and Dissociation in Lewis Acid Zeolites,â Journal of Physical Chemistry C 120 (2016) 6714-6722. DOI: 10.1021/acs.jpcc.6b01157.

5. Y. Xiao, Z. Zhao, J. Greeley, G. Xiao, and A. Varma, âAn Experimetnal and Theoretical Study of Glycerol Oxidation to 1,3- Dihydroxyacetone over Bimetallic Pt-Bi Catalysts,â AIChE Journal, DOI: 10.1002/aic.15418.

6. J. Greeley, âTheoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design,â Annual Review of Chemical and Biomolecular Engineering 7 (2016) 605-635. DOI: 10.1146/annurev- chembioeng-080615-034413.

7. T. Choksi and J. Greeley, âPartial Oxidation of Methanol on MoO3(010): A DFT and Microkinetic Study,â ACS Catalysis, DOI: 10.1021/acscatal.6b01633.

8. Z. Zeng and J. Greeley, âCharacterization of oxygenated species at water/Pt(111) interfaces from DFT energetics and XPS simulations,â NanoEnergy, DOI:10.1016/j.nanoen.2016.05.044.

Green David

O. Meneghini et al., "Integrated fusion simulation with self-consistent core-pedestal coupling", Phys. Plasmas 23, 042507 (2016); http://dx.doi.org/10.1063/1.4947204 M. A. Dorf et al., "Continuum kinetic modeling of the tokamak plasma edge", Physics of Plasmas 23, 056102 (2016); doi: 10.1063/1.4943106

Green William

Buras, Z., Dames, E., Merchant, S., Liu, G., Elsamra, R. & Green, W.H. (2015) Kinetics and Products of vinyl+1,3-butadiene, a potential route to benzene. The Journal of Physical Chemistry A. http://pubs.acs.org/doi/abs/10.1021/jp512705r.

Dames, E.E. and Green, W.H. (2016) The Effect of Alcohol and Carbonyl Functional Groups on the Competition between Unimolecular Decomposition and Isomerization in C4 and C5 Alkoxy Radicals. International Journal of Chemical Kinetics 48, 544-555. DOI: 10.1002/kin.21015

Greene Chris

1) M. Khamesian, N. Douguet, S. Fonseca dos Santos, O. Dulieu, M. Raoult, W. J. Brigg, and V. Kokoouline Formation of CN, C3N-, and C5N- molecules by radiative electron attachment and their destruction by photodetachment Phys. Rev. Lett. 117, 123001 (2016)

2) N. Douguet, E. Assemat, and V. Kokoouline Complete symmetry characterization in collisions involving four identical atoms. In press in Europ. J.Phys.D (2016)

3) J.P. Wiens, J. C. Sawyer, T. M. Miller, N. S. Shuman, A. A. Viggiano, M. Khamesian, V. Kokoouline, and I.I. Fabrikant Electron attachment to the interhalogen compounds ClF, ICl, and IBr. Phys. Rev. A 93, 032706 (2016) DOI:http://dx.doi.org/10.1103/PhysRevA.93.032706

4) H.-K. Chung, B. J. Braams, K. Bartschat, A. G. Csaszar, G. W. F. Drake,T. Kirchner, V. Kokoouline, and J. Tennyson Uncertainty Estimates for Theoretical Atomic and Molecular Data (Review) J. Phys. D: Appl. Phys. 49 363002 [27pp] (2016) http://dx.doi.org/10.1088/0022-3727/49/36/363002

Grest Gary

K. M. Salerno, A. Agrawal, D. Perahia,and G. S. Grest, Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies, Physical Review Letters 116, 058302 (2016).

K. M. Salerno, A. Agrawal, B. L. Peters, D. Perahia, and G. S. Grest, Dynamics in Entangled Polyethylene Melts, European Physics Journal: Special Topics (2016), in press.

S. Cheng and G. S. Grest, Dispersing Nanoparticles in a Polymer Film via Solvent Evaporation, ACS Macro Letters 5, 694 (2016).

D. Meng, S. K. Kumar, T. Ge, M. O. Robbins, and G. S. Grest, Crazing of nanocomposites with polymer-tethered nanoparticles, Journal of Chemical Physics 145, 094902 (2016).

S. Maskey, N. C. Osti, G. S. Grest, D. Perahia, Dynamics of polydots: Soft luminescent polymeric nanoparticles, Macromolecules 49, 2399 (2016)

S. Maskey, J. M. D. Lane, D. Perahia, G. S. Grest, Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight, Langmuir, 32, 2102 (2016) - Cover Image Langmuir (vol 32, issue 10)

Grossman Jeffrey

[1] L.C. Lin, J.C. Grossman, Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations, Nature communications 6, 8335 (2015).

[2] D.A. Strubbe, E.C. Johlin, T.R. Kirkpatrick, T. Buonassisi, J.C. Grossman, Stress effects on the Raman spectrum of an amorphous material: Theory and experiment on a-Si: H, Physical Review B 92, 241202 (2015).

[3] S. Lee, D. Zhitomirsky, J.C. Grossman, Manipulating Electronic Energy Disorder in Colloidal Quantum Dot Solids for Enhanced Charge Carrier Transport, Advanced Functional Materials 26, 1554â1562 (2016).

[4] H. Li, D. Zhitomirsky, S. Dave, J.C. Grossman, Toward the ultimate limit of connectivity in quantum dots with high mobility and clean gaps, ACS Nano 10, 606 (2016).

[5] D. Cohen-Tanugi, L.C. Lin, J.C. Grossman, Multilayer Nanoporous Graphene Membranes for Water Desalination, Nano letters 16, 1027-1033 (2016).

[6] H. Li, D. Zhitomirsky, J.C. Grossman, Tunable and Energetically Robust PbS Nanoplatelets for Optoelectronic Applications, Chemistry of Materials 28, 1888 (2016).

[7] B. Xu, H. Li, H. Li, A.J. Wilson, J.C. Grossman, S. Ren et al., Chemically driven interfacial coupling in charge-transfer mediated functional superstructures, Nano letters 16, 2851 (2016).

[8] P.V. Kumar, N.M. Bardhan, G.Y. Chen, Z. Li, A.M. Belcher, J.C. Grossman, New insights into the thermal reduction of graphene oxide: Impact of oxygen clustering, Carbon 100, 90 (2016).

[9] Y Liu, N Ferralis, LT Bryndzia, JC Grossman, Genome-inspired molecular identification in organic matter via Raman, Carbon 101, 361-367 (2016).

[10] J.Y. Kim, J.C. Grossman, Optimization of the Thermoelectric Figure of Merit in Crystalline C60 with Intercalation Chemistry, Nano Letters 16, 4203-4209 (2016).

Gull Emanuel

Gull, Cohen, Millis, Reichman, Phys. Rev. Lett. 115, 266802 (2015)

Guo Fan

Makwana, Kirit; Li, Hui; Guo, Fan; Li, Xiaocan, "Dissipation in PIC simulations of moderate to low beta plasma turbulence", accepted for publication in IOP Conference Series.

Guo Hua

1. B. Jiang, X. Hu, S. Lin, D. Xie, and H. Guo, Phys. Chem. Chem. Phys., 17, 23346 (2015), Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Co(0001) on an accurate global potential energy surface.

2. X. Hu, B. Jiang, D. Xie, and H. Guo, J. Chem. Phys., 143, 114706 (2015), Site-specific dissociation dynamics of H2/D2 on Ag(111) and Co(0001) and the validity of the site-averaging model.

3. B. Jiang and H. Guo, J. Chem. Phys., 143, 164705 (2015), Quantum and classical dynamics of water dissociation on Ni(111): a test of the site- averaging model in dissociative chemisorption of polyatomic molecules.

4. J. Ma and H. Guo, J. Phys. Chem. Lett., 6, 4822 (2015), Reactive and nonreactive Feshbach resonances accessed by photodetachment of FH2O-.

5. J. Li and H. Guo, J. Chem. Phys., 143, 221103 (2015), An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 â H2O + CH3 reaction.

6. H. Song, S.-Y. Lee, Y. Lu, and H. Guo, J. Phys. Chem. A, 119, 12224 (2015), Full-dimensional quantum dynamical studies of the Cl + HOD â HCl/DCl + OD/OH reaction: Bond selectivity and isotopic branching ratio.

7. B. Zhao and H. Guo, J. Am. Chem. Soc., 137 15964 (2015), State-to- state mode specificity: Energy sequestration and flow gated by transition state.

8. B. Jiang, M. Alducin, and H. Guo, J. Phys. Chem. Lett., 7, 327 (2016), Electron-hole pair effects in polyatomic dissociative chemisorption: Water on Ni(111).

9. B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys., 144, 064104 (2016), Full-dimensional state-to-state quantum dynamics with a reactant-coordinate- based wave packet method for tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction.

10. B. Jiang and H. Guo, J. Chem. Phys., 144, 091101 (2016). Communication: Enhancement of dissociative chemisorption of CO2 by vibrational excitations.

11. B. Jiang and H. Guo, J. Phys. Chem. C, 120, 8220 (2016), Origin of steric effects in dissociative chemisorption of methane.

12. B. Jiang, H. Song, M. Yang and H. Guo, J. Chem. Phys., 144, 164706 (2016), Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine dimensional treatment.

13. H. Song, Y. Lu, J. Li, M. Yang, H. Guo, J. Chem. Phys., 144 164303 (2016), Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.

14. B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys., 144, 214303 (2016), State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channels.

15. B. Kolb, B. Zhao, J. Li, B. Jiang, and H. Guo, J. Chem. Phys., 144, 224103 (2016), Permutation invariant global potential energy surfaces for polyatomic reactive systems using atomistic neural networks.

16. Q. Hu, H. Song, C. J. Johnson, J. Li, H. Guo and R. E. Continetti, J. Chem. Phys., 144, 244311 (2016), Imaging a multidimensional and multichannel potential energy surface: Photodetachment of H¯ (NH3) and NH4¯.

17. C. Xie, J. Ma, X. Zhu, D. R. Yarkony, D. Xie, H. Guo, J. Am. Chem. Soc., 138, 7828 (2016), Nonadiabatic tunneling in photodissociation of phenol.

18. B. Kolb and H. Guo, J. Chem. Phys., 145, 011102 (2016), Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study.

19. H. Song, A. Li, and H. Guo, J. Phys. Chem. A, 120, 4742 (2016), Rotational and isotopic effects in the H2 + OH+ â H + H2O+ reaction.

20. X. Luo, B. Jiang, M. Alducin, and H. Guo, J. Chem. Phys., 145, 044704 (2016), Electron-hole pair effects in methane dissociative chemisorption on Ni(111).

21. B. Jiang and H. Guo, Phys. Chem. Chem. Phys., 18, 21817 (2016), Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91.

Guo Jinghua

1. M. Kapilashrami, Y. Wang, X. Li, P. Glans, M. Fang, A. Riazanova, L. Belova, K. Rao, Y. Luo, B. Barbiellini, H. Lin, R. Markiewicz, A. Bansil, Z. Hussain and J.H. Guo Understanding the magnetic interaction between intrinsic defects and impurity ions in room-temperature ferromagnetic Mg1-xFexO thin films J. Phys. condens. matter 2016, 28, 156002.

2. Hui Zhang, Xin Li, Duo Zhang, Liang Zhang, Mukes Kapilashrami, Tao Sun, Per- Anders Glans, Junfa Zhu, Jun Zhong, Zheng Hu, Jinghua Guo, Xuhui Sun Comprehensive electronic structure characterization of pristine and nitrogen/phosphorus doped carbon nanocages Carbon 2016, 103, 480.

3. Xin Li, Weijie Hua, Bo-Yao Wang, Way-Faung Pong, Per-Anders Glans, Jinghua Guo and Yi Luo Effects of domain size on x-ray absorption spectra of boron nitride doped graphenes Appl. Phys. Lett. 2016, 109, 081601

Gupta Rajan

T. Bhattacharya, V. Cirigliano, S. Cohen, R. Gupta, A. Joseph, H-W Lin, B. Yoon, âIsovector and Isoscalar Tensor Charges of the Nucleon from Lattice QCDâ, Physical Review D92 (2015) 094511.

T. Bhattacharya, V. Cirigliano, R. Gupta, H-W Lin, B. Yoon, âNeutron Electric Dipole Moment and Tensor Charges from Lattice QCDâ, Physical Review Letters 115 (2015) 212002.

T. Bhattacharya, V. Cirigliano, R. Gupta, E. Mereghetti, B. Yoon, âDimension-5 CP-odd operators: QCD mixing and renormalization", Physical Review D92} (2015) 114026.

Boram Yoon, Rajan Gupta, et al. (NME Collaboration), âControlling Excited-State Contamination in Nucleon Matrix Elementsâ, Physical Review D93 (2016) 114506.

T Bhattacharya, V Cirigliano, S. Cohen, R Gupta, H-W. Lin, B Yoon, âAxial, Scalar and Tensor Charges of the Nucleon from 2+1+1-flavor Lattice QCDâ, arXiv:1606.07049, To appear in Physical Review D.

T. Bhattacharya, V. Cirigliano, S. Cohen, R. Gupta, A. Joseph, H-W Lin, B. Yoon, âIsovector and Isoscalar Tensor Charges of the Nucleon from Lattice QCDâ, Physical Review D92 (2015) 094511.

T. Bhattacharya, V. Cirigliano, R. Gupta, H-W Lin, B. Yoon, âNeutron Electric Dipole Moment and Tensor Charges from Lattice QCDâ, Physical Review Letters 115 (2015) 212002.

T Bhattacharya, V Cirigliano, S. Cohen, R Gupta, H-W. Lin, B Yoon, âAxial, Scalar and Tensor Charges of the Nucleon from 2+1+1-flavor Lattice QCDâ, arXiv:1606.07049, To appear in Physical Review D.

Gustafson William

Li, Z., X. Cheng, W. I. Gustafson, and A. M. Vogelmann, 2016: Spectral characteristics of background error covariance and multiscale data assimilation. Int. J. Numer. Meth. Fl., doi: 10.1002/fld.4253, in press.

Gygi Francois

W. Dawson, and F. Gygi. "Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems." Journal of chemical theory and computation 11.10 (2015): 4655-4663.

Habib Salman

[1] D. Sorini, J. Onorbe, Z. Lukic and J. Hennawi. "Modeling the Lyman-alpha Forest in Collisionless Simulations." The Astrophysical Journal, 827:97 (2016)

[1] E. Rangel, N. Li, S. Habib, T. Peterka, A. Agrawal, W-K. Liao, and A. Chowdhary, "Parallel DTFE Surface Density Field Reconstruction" Proceedings IEEE Cluster 2016 (Taipei, Taiwan) [Best Paper Award]

Hagos Samson

Hagos, S. M., Feng, Z., Burleyson, C. D., Zhao, C., Martini, M. N, Berg L. K., 2015 : Moist Process Biases in Simulations of the Madden-Julian Oscillation Episodes Observed during the AMIE/DYNAMO Field Campaign.â Journal of Climate. 29 :1091-1077. DOI : 10.1175/JCLI-D-15-0349.1

Ahmed F., and C. Schumacher Z. Feng and S. Hagos A retrieval of tropical latent heating using 3D structure of precipitation features. JAMC In press.

Hagos, S. M., IA Ijampy, F Sima, SD Francis, Z. Feng. 2016. West Africa [in âState of the Climate in 2015â]. Bull. Amer. Meteor. Soc., In Press

Hagos, S, C Zhang, Z Feng, C Burleyson, C De Mott, J Benedict, and M Martini. 2016. âThe Impact of Diurnal Cycle on the Propagation of MJO Across the Maritime Continent.â textitJ. Adv. Mod. Earth Syst., In Press.

Hallatschek Oskar

Morgan Delarue, Jörn Hartung, Carl Schreck, Pawel Gniewek, Lucy Hu, Stephan Herminghaus, Oskar Hallatschek, "Self-driven jamming in growing microbial populations", Nature Physics Matti Gralka, Fabian Stiewe, Fred Farrell, Wolfram Möbius, Bartlomiej Waclaw, Oskar Hallatschek, "Allele surfing promotes microbial adaptation from standing variation", Ecology Letters

Hammond Glenn

Zachara J., X. Chen, C. Murray and G. Hammond (2016). River stage influences on uranium transport in hydrologically dynamic groundwater-surface water transition zone, Water Resources Research, 52, doi:10.1002/2015WR018009.

Hanson James

"Simulations of Sawtoothing in a Current Carrying Stellarator," by Nick Roberds et. al, accepted for publication in Physics of Plasmas.

Haranczyk Maciej

Cho, S.-Y., Lee, Y., Koh, H.-J., Jung, H., Kim, J.-S., Yoo, H.-W., Kim, J. and Jung, H.-T. (2016), Superior Chemical Sensing Performance of Black Phosphorus: Comparison with MoS2 and Graphene. Adv. Mater., 28: 7020â7028. doi:10.1002/adma.201601167

M. Witman, S. Ling, S. Anderson, L. Tong, K.C. Stylianou, B. Slater, B. Smita, M. Haranczyk - In Silico Design and Screening of Hypothetical MOF-74 Analogs and Their Experimental Synthesis â Chemical Science 7 (2016) 6263-6272

Z.G. Keolopile, M. Gutowski, A. Buonaugurio, E. Collins, X. Zhang, J. Erb, T. Lectka, K.H. Bowen, M. Allan, On the Importance of Time Scale and Local Environment in Electron-Driven Proton Transfer. The Anion of Acetoacetic Acid. JACS 137 (2015) 14329â14340

Harmon Bruce

1. A. Peer and R. Biswas, Extraordinary Optical Transmission in Nanopatterned Ultrathin Metal Film without Holes, Nanoscale 8, 4657 - 4666 (2016) journal link High impact IF=7.39. DOI: http://10.1039/C5NR07903A

2. Ryan S. Gebhardt, Pengfei Du, Akshit Peer, Mitch Rock, Michael R. Kessler, Rana Biswas, Baskar Ganapathysubramanian, and Sumit Chaudhary ; Utilizing Wide Band Gap, High Dielectric Constant Nanoparticles as Additives in Organic Solar Cells, J. Phys. Chem. C, Vol. 119, Issue 42, pp 23883â23889 (2015) Publication Date (Web): October 2, 2015 (Article) DOI: 10.1021/acs.jpcc.5b08581

3. A. Peer, R. Biswas, Nano-photonic organic solar cell architecture for advanced light management utilizing dual photonic crystals, SPIE Paper Number 9567-11, 95670H1-9567H5 (2015). Invited paper doi:10.1117/12.2188783

Xiaojie Liu, Yong Han, James W. Evans, Albert K.Engstfeld, R. Juergen Behm, Michael C. Tringides, Myron Hupalo, Hai-Qing Lin, Li Huang, Kai-Ming Ho, David Appy, Patricia A. Thiel, and Cai-Zhuang Wang, âGrowth Morphology and Properties of Metals on Grapheneâ, Prog. Surf. Sci. 90, 397-443 (2015).

Xiaojie Liu and C. Z. Wang, âGrowth mode and structures of magnetic Mn clusters on grapheneâ, RSC Adv, 6,64595 (2016).

Xiaojie Liu, Cai-Zhuang Wang, Myron Hupalo, Hai-Qing Lin, Kai-Ming Ho, Patricia A. Thiel and Michael C. Tringides, âMetal intercalation induced selective adatom mass transport on grapheneâ, Nano Res 9, 1434 (2016).

W. Zhang, W. C. Lu, H. X. Zhang, K. M. Ho, C. Z. Wang, âTight-binding calculation studies of vacancy and adatom defects in grapheneâ, J Phys. Condensed Matt. 28, 115001 (2016).

Wei Zhang, Wen-Cai Lu, Hong-Xing Zhang, K. M. Ho, and C. Z. Wang, âLattice distortion and electron charge redistribution induced by defects in grapheneâ, Carbon, accepted.

Head-Gordon Martin

Katira, Shachi, et al. "Pre-transition effects mediate forces of assembly between transmembrane proteins." Elife 5 (2016): e13150.

Head-Gordon Teresa

A. Bhowmick, S. Sharma, T. Head-Gordon (2016). The role of side chain entropy and mutual information for improving the de novo design of Kemp Eliminases KE07 and KE70. Phys. Chem. Chem. Phys. In press

O. N. Demerdash and T. Head-Gordon (2016). Electrostatic embedding schemes for the many- body approximation of classical polarizable models. J. Chem. Theory Comput. In press.

A. Albaugh, R. Bradshaw, O. N. Demerdash, J. Dziedzic, Y. Mao, D. T. Marguly, Q. Zeng, H. A. Boateng, D. Case, P. Eastman, J. Essex, M. Head-Gordon, V. S. Pande, J. Ponder, Y. Shao, J. Swails, C.-K. Skylaris, I. T. Todorov, M. E. Tuckerman, T. Head-Gordon (2016). Advanced potential energy surfaces and software for molecular simulation. J. Phys. Chem. B (Feature article), in press

O. N. Demerdash and T. Head-Gordon (2016). Parallel implementation of approximate atomistic models of the AMOEBA polarizable model. Chem. Phys. Lett revisions. L. E. Felberg, D. H. Brookes, E. Jurrus, N. Baker, and T. Head-Gordon (2016). PB-AM: An open- source, fully analytical linear Poisson-Boltzmann solver. J. Comp. Chem. (Brooks Festschrift) accepted

A. Bhowmick, S. Sharma, T. Head-Gordon (2016). The role of side chain entropy and mutual information for improving the de novo design of Kemp Eliminases KE07 and KE70. Phys. Chem. Chem. Phys. In press

O. N. Demerdash and T. Head-Gordon (2016). Electrostatic embedding schemes for the many- body approximation of classical polarizable models. J. Chem. Theory Comput. In press.

A. Albaugh, R. Bradshaw, O. N. Demerdash, J. Dziedzic, Y. Mao, D. T. Marguly, Q. Zeng, H. A. Boateng, D. Case, P. Eastman, J. Essex, M. Head-Gordon, V. S. Pande, J. Ponder, Y. Shao, J. Swails, C.-K. Skylaris, I. T. Todorov, M. E. Tuckerman, T. Head-Gordon (2016). Advanced potential energy surfaces and software for molecular simulation. J. Phys. Chem. B (Feature article), in press

O. N. Demerdash and T. Head-Gordon (2016). Parallel implementation of approximate atomistic models of the AMOEBA polarizable model. Chem. Phys. Lett revisions. L. E. Felberg, D. H. Brookes, E. Jurrus, N. Baker, and T. Head-Gordon (2016). PB-AM: An open- source, fully analytical linear Poisson-Boltzmann solver. J. Comp. Chem. (Brooks Festschrift) accepted

A. Bhowmick, S. Sharma, T. Head-Gordon (2016). The role of side chain entropy and mutual information for improving the de novo design of Kemp Eliminases KE07 and KE70. Phys. Chem. Chem. Phys., 2016, 18, 19386

O. N. Demerdash and T. Head-Gordon (2016). Electrostatic embedding schemes for the many- body approximation of classical polarizable models. J. Chem. Theory Comput. In press.

A. Albaugh, R. Bradshaw, O. N. Demerdash, J. Dziedzic, Y. Mao, D. T. Marguly, Q. Zeng, H. A. Boateng, D. Case, P. Eastman, J. Essex, M. Head-Gordon, V. S. Pande, J. Ponder, Y. Shao, J. Swails, C.-K. Skylaris, I. T. Todorov, M. E. Tuckerman, T. Head-Gordon (2016). Advanced potential energy surfaces and software for molecular simulation. J. Phys. Chem. B (Feature article), in press

O. N. Demerdash and T. Head-Gordon (2016). Parallel implementation of approximate atomistic models of the AMOEBA polarizable model. Chem. Phys. Lett revisions.

L. E. Felberg, D. H. Brookes, E. Jurrus, N. Baker, and T. Head-Gordon (2016). PB-AM: An open- source, fully analytical linear Poisson-Boltzmann solver. J. Comp. Chem. (Brooks Festschrift) accepted

Albaugh, A., Demerdash, O., Head-Gordon, T. J. Chem. Phys. 2015, 143, 174104 A. Bhowmick, S. Sharma, T. Head-Gordon (2016). The role of side chain entropy and mutual information for improving the de novo design of Kemp Eliminases KE07 and KE70. Phys. Chem. Chem. Phys. In press

O. N. Demerdash and T. Head-Gordon (2016). Electrostatic embedding schemes for the many- body approximation of classical polarizable models. J. Chem. Theory Comput. In press.

A. Albaugh, R. Bradshaw, O. N. Demerdash, J. Dziedzic, Y. Mao, D. T. Marguly, Q. Zeng, H. A. Boateng, D. Case, P. Eastman, J. Essex, M. Head-Gordon, V. S. Pande, J. Ponder, Y. Shao, J. Swails, C.-K. Skylaris, I. T. Todorov, M. E. Tuckerman, T. Head-Gordon (2016). Advanced potential energy surfaces and software for molecular simulation. J. Phys. Chem. B (Feature article), in press

O. N. Demerdash and T. Head-Gordon (2016). Parallel implementation of approximate atomistic models of the AMOEBA polarizable model. Chem. Phys. Lett revisions.

L. E. Felberg, D. H. Brookes, E. Jurrus, N. Baker, and T. Head-Gordon (2016). PB-AM: An open- source, fully analytical linear Poisson-Boltzmann solver. J. Comp. Chem. (Brooks Festschrift) accepted

L. E. Felberg, D. H. Brookes, E. Jurrus, N. Baker, and T. Head-Gordon (2016). PB-AM: An open- source, fully analytical linear Poisson-Boltzmann solver. J. Comp. Chem. (Brooks Festschrift) Accepted.

A. Bhowmick, S. Sharma, T. Head-Gordon (2016). The role of side chain entropy and mutual information for improving the de novo design of Kemp Eliminases KE07 and KE70. Phys. Chem. Chem. Phys. In press

O. N. Demerdash and T. Head-Gordon (2016). Electrostatic embedding schemes for the many- body approximation of classical polarizable models. J. Chem. Theory Comput. In press.

A. Albaugh, R. Bradshaw, O. N. Demerdash, J. Dziedzic, Y. Mao, D. T. Marguly, Q. Zeng, H. A. Boateng, D. Case, P. Eastman, J. Essex, M. Head-Gordon, V. S. Pande, J. Ponder, Y. Shao, J. Swails, C.-K. Skylaris, I. T. Todorov, M. E. Tuckerman, T. Head-Gordon (2016). Advanced potential energy surfaces and software for molecular simulation. J. Phys. Chem. B (Feature article), in press O. N. Demerdash and T. Head-Gordon (2016). Parallel implementation of approximate atomistic models of the AMOEBA polarizable model. Chem. Phys. Lett revisions.

L. E. Felberg, D. H. Brookes, J. E. Rice, T. Head-Gordon, and W. Swope (2015). Role of hydrophilicity and length of diblock arms for determining star polymer physical properties. J. Phys. Chem. B (William Jorgensen Festschrift) 119 (3), 944ภ957

A. Bhowmick, S. Sharma, T. Head-Gordon (2016). The role of side chain entropy and mutual information for improving the de novo design of Kemp Eliminases KE07 and KE70. Phys. Chem. Chem. Phys. In press

O. N. Demerdash and T. Head-Gordon (2016). Electrostatic embedding schemes for the many- body approximation of classical polarizable models. J. Chem. Theory Comput. In press.

A. Albaugh, R. Bradshaw, O. N. Demerdash, J. Dziedzic, Y. Mao, D. T. Marguly, Q. Zeng, H. A. Boateng, D. Case, P. Eastman, J. Essex, M. Head-Gordon, V. S. Pande, J. Ponder, Y. Shao, J. Swails, C.-K. Skylaris, I. T. Todorov, M. E. Tuckerman, T. Head-Gordon (2016). Advanced potential energy surfaces and software for molecular simulation. J. Phys. Chem. B (Feature article), in press

O. N. Demerdash and T. Head-Gordon (2016). Parallel implementation of approximate atomistic models of the AMOEBA polarizable model. Chem. Phys. Lett revisions.

L. E. Felberg, D. H. Brookes, E. Jurrus, N. Baker, and T. Head-Gordon (2016). PB-AM: An open- source, fully analytical linear Poisson-Boltzmann solver. J. Comp. Chem. (Brooks Festschrift) accepted

L.E. Felberg, T. Head-Gordon, J. Rice, W. Swope. "Using molecular dynamics to explore the thermosensitive properties of Poly-(2-oxazolines) for applications in drug delivery." Annual meeting of the American Chemical Society, Philadelphia, August 2016.

Henkelman Graeme

R. M. Anderson, L. Zhang, D. Wu, S. R. Brankovic, G. Henkelman, R. M. Crooks âA Theoretical and Experimental In-Situ Electrochemical Infrared Spectroscopy Study of Adsorbed CO on Pt Dendrimer- Encapsulated Nanoparticlesâ J. Electrochem. Soc. 163, H3061 (2015).

H. Liu, W. An, Y. Li, A. I. Frenkel, K. Sasaki, C. Koenigsmann, D. Su, R. M. Anderson, R. M. Crooks, R. R. Adzic, P. Liu, S. S. Wong âIn Situ Probing of the Active Site Geometry of Ultrathin Nanowires for the Oxygen Reduction Reactionâ J. Am. Chem. Soc. 2015, 137, 12597-12609 (DOI: 10.1021/jacs.5b07093).

H. Fu, Z. Duan, and G. Henkelman âComputational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfacesâ J. Phys. Chem. C 2015, 119, 15160-15167 (DOI: 10.1021/acs.jpcc.5b02486).

R. M. Anderson; D. F. Yancey; L. Zhang; S. T. Chill; G. Henkelman; R. M. Crooks "A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity" Acc. Chem. Res. 2015, 48, 1351-1357 (DOI: 10.1021/acs.accounts.5b00125).

L. Zhang; R. M. Anderson; R. M. Crooks; G. Henkelman âCorrelating Structure and Function of Metal Nanoparticles for Catalysisâ Surf. Sci. 2015, 640, 65-72 (DOI: 10.1016/j.susc.2015.03.018).

S. T. Chill; R. M. Anderson; D. F. Yancey; A. I. Frenkel; R. M. Crooks; G. Henkelman âProbing the Limits of Conventional EXAFS Analysis using Thiolated Au Nanoparticlesâ ACS Nano 2015, 9, 4036-4042 (DOI: 10.1021/acsnano.5b00090).

L. Zhang; G. Henkelman âComputational Design of Alloy-Core@Shell Metal Nanoparticle Catalystâ ACS Catal. 2015, 5, 655-660 (DOI: 10.1021/cs501176b).

Z. Duan; G. Henkelman âCO Oxidation at the Au/TiO2 Boundary: The Role of the Au/Ti5c Siteâ ACS Catal. 2015, 5, 1589-1595 (DOI: 10.1021/cs501610a).

W.-Y. Yu, L. Zhang, G. M. Mullen, G. Henkelman, and C. B. Mullins âEffect of Annealing in Oxygen on Alloy Structures of Pd-Au Bimetallic Model Catalystsâ Phys. Chem. Chem. Phys. 2015, 17, 20588-20596 (DOI: 10.1039/C5CP03515E).

W.-Y. Yu, L. Zhang, G. Mullen, G. Henkelman, and C. B. Mullins âOxygen activation and reaction on Pd-Au bimetallic surfacesâ J. Phys. Chem. C 2015, 119, 11754-11762 (DOI: 10.1021/acs.jpcc.5b02970).

L. Luo, L. Zhang, G. Henkelman, R. M. Crooks âUnusual Activity Trend for CO Oxidation on PdxAu140âx@Pt Core@Shell Nanoparticle Electrocatalystsâ J. Phys. Chem. Lett. 2015, 6, 2562-2568 (DOI: 10.1021/acs.jpclett.5b00985).

G. M. Mullen; L. Zhang; E. J. Evans Jr.; T. Yan; G. Henkelman; C. B. Mullins; âControl of Selectivity In Allylic Alcohol Oxidation On Gold Surfaces: The Role Of Oxygen Adatoms And Hydroxyl Speciesâ Phys. Chem. Chem. Phys. 2015, 17, 4730-4738 (DOI: 10.1039/C4CP04739G).

Heyden Andreas

1) Solvent effects in the liquid phase hydrodeoxygenation of methyl propionate over a Pd(1 1 1) catalyst modelâ, S. Behtash, J. Lu, E. Walker, O. Mamun, A. Heyden, J. Catal. 333, 171-183 (2016).

2) âSolvation Effects in the Hydrodeoxygenation of Propanoic Acid over a Model Pd(211) Catalystâ, S. Behtash, J. Lu, O. Mamun, C.T. Williams, J.R. Monnier, A. Heyden, J. Phys. Chem. C 120, 2724-2736 (2016).

3) âUncertainty Quantification Framework Applied to the WaterâGas Shift Reaction over Pt-Based Catalystsâ, E. Walker, S. C. Ammal, G. A. Terejanu, A. Heyden, J. Phys. Chem. C 120, 10328-10339 (2016).

Hinchliffe Ian

ATLAS Collaboration, Search for strong gravity in multijet final states produced in pp collisions at âs=13 TeV using the ATLAS detector at the LHC. JHEP 03 (2016) 026.

ATLAS Collaboration, Search for metastable heavy charged particles with large ionization energy loss in pp collisions at $\sqrt{s} = 13$ TeV using the ATLAS experiment. Phys. Rev. D 93, 112015 (2016).

ATLAS Collaboration, Search for lepton-flavour-violating decays of the Higgs and $Z$ bosons with the ATLAS detector. arXiv:1604.07730 (2016). Submitted to Eur. Phys. J. C.

ATLAS Collaboration, Measurement of the Inelastic Proton-Proton Cross Section at âs=13 TeV with the ATLAS Detector at the LHC. arXiv:1606.02625 (2016). Submitted to Phys. Rev. Lett.

ATLAS Collaboration, Measurement of jet activity in top quark events using the eÎ final state with two b-tagged jets in pp collisions at âs=8 TeV with the ATLAS detector. arXiv:1606.09490 (2016). Submitted to JHEP.

ATLAS Collaboration, A measurement of the calorimeter response to single hadrons and determination of the jet energy scale uncertainty using LHC Run-1 pp-collision data with the ATLAS detector. arXiv:1607.08842 (2016). Submitted to Eur. Phys. J. C.

ATLAS Collaboration, Luminosity determination in pp collisions at âs = 8 TeV using the ATLAS detector at the LHC. arXiv:1608.03953 (2016). Submitted to Eur. Phys. J. C.

ATLAS Collaboration, Measurement of the t\bar{t} production cross-section using e\mu events with b-tagged jets in pp collisions at \sqrt{s}=13 TeV with the ATLAS detector. Phys. Lett. B 761 (2016) 136.

ATLAS Collaboration, Search for lepton-flavour-violating $H\to\mu\tau$ decays of the Higgs boson with the ATLAS detector. JHEP 11 (2015) 211.

ATLAS Collaboration, Measurement of the differential cross-section of highly boosted top quarks as a function of their transverse momentum in $\sqrt{s}$ = 8 TeV proton--proton collisions using the ATLAS detector. Phys. Rev. D 93 (2016) 032009.

Hines Melissa

A. Song, E. S. Skibinski, W. J. I. DeBenedetti, A. G. Ortoll-Bloch, and M. A. Hines, âNanoscale solvation leads to spontaneous formation of a bicarbonate monolayer on rutile (110) under ambient conditions: Implications for CO2 photoreduction,â J. Chem. Phys. C 120, 9326-9333 (2016).

E. S. Skibinski, A. Song, W. J. I. DeBenedetti, A. G. Ortoll-Bloch, and M. A. Hines, âSolution deposition of self- assembled benzoate monolayers on rutile (110): Effect of Ï-Ï interactions on monolayer structure,â J. Phys. Chem. C 120, 11581-11589 (2016).

Hingerty Brian

1: Wickramaratne S, Ji S, Mukherjee S, Su Y, Pence MG, Lior-Hoffmann L, Fu I, Broyde S, Guengerich FP, Distefano M, Scharer OD, Sham YY, Tretyakova N. Bypass of DNA-Protein Cross-links Conjugated to the 7-Deazaguanine Position of DNA by Translesion Synthesis Polymerases. J Biol Chem. 2016 Sep 12. pii: jbc.M116.745257. [Epub ahead of print] PubMed PMID: 27621316.

2: Fu I, Cai Y, Zhang Y, Geacintov NE, Broyde S. Entrapment of a Histone Tail by a DNA Lesion in a Nucleosome Suggests the Lesion Impacts Epigenetic Marking: A Molecular Dynamics Study. Biochemistry. 2016 Jan 19;55(2):239-42. doi: 10.1021/acs.biochem.5b01166. Epub 2016 Jan 6. PubMed PMID: 26709619; PubMed Central PMCID: PMC4721520.

3: Liu Z, Ding S, Kropachev K, Jia L, Amin S, Broyde S, Geacintov NE. Correction: Resistance to Nucleotide Excision Repair of Bulky Guanine Adducts Opposite Abasic Sites in DNA Duplexes and Relationships between Structure and Function. PLoS One. 2015 Oct 29;10(10):e0142068. doi: 10.1371/journal.pone.0142068. eCollection 2015. PubMed PMID: 26512721; PubMed Central PMCID: PMC4626036.

4: Liu Z, Ding S, Kropachev K, Jia L, Amin S, Broyde S, Geacintov NE. Resistance to Nucleotide Excision Repair of Bulky Guanine Adducts Opposite Abasic Sites in DNA Duplexes and Relationships between Structure and Function. PLoS One. 2015 Sep 4;10(9):e0137124. doi: 10.1371/journal.pone.0137124. eCollection 2015. Erratum in: PLoS One. 2015;10(10):e0142068. Lei, Jia [corrected to Jia, Lei]. PubMed PMID: 26340000; PubMed Central PMCID: PMC4560436.

5: Mu H, Geacintov NE, Zhang Y, Broyde S. Recognition of Damaged DNA for Nucleotide Excision Repair: A Correlated Motion Mechanism with a Mismatched cis-syn Thymine Dimer Lesion. Biochemistry. 2015 Sep 1;54(34):5263-7. doi: 10.1021/acs.biochem.5b00840. Epub 2015 Aug 18. PubMed PMID: 26270861; PubMed Central PMCID: PMC4748833.

6: Cai Y, Kropachev K, Terzidis MA, Masi A, Chatgilialoglu C, Shafirovich V, Geacintov NE, Broyde S. Differences in the Access of Lesions to the Nucleotide Excision Repair Machinery in Nucleosomes. Biochemistry. 2015 Jul 14;54(27):4181-5. doi: 10.1021/acs.biochem.5b00564. Epub 2015 Jun 30. PubMed PMID: 26091016; PubMed Central PMCID: PMC4862310.

Hix William Raphael

S. W. Bruenn, E. J. Lentz, W. R. Hix, A. Mezzacappa, J. A. Harris, O. E. B. Messer, E. Endeve, J. M. Blondin, M. A. Chertkow, E. J. Lingerfelt, P. Marronetti & K. N. Yakunin (2016), The Development of Explosions in Axisymmetric Ab Initio Core-collapse Supernova Simulations of 12-25 Msun Stars, ApJ, 818 123.

W. R. Hix, E. J. Lentz, S. W. Bruenn, A. Mezzacappa, O. E. B. Messer, E. Endeve, J. M. Blondin, J. A. Harris, P. Marronetti & K. N. Yakunin (2016), The Multi-dimensional Character of Core-collapse Supernovae, Acta Physica Polonica B, 47 645.

Ho Kai-Ming

P. Wu, S. Q. Wu, X. Lv, X. Zhao, Z. Ye, Z. Lin, C. Z. Wang, and K. M. Ho, âFe-Si networks in Na2FeSiO4 cathode materialsâ, Phys, Chem. Chem. Phys. 18, 23916-23922 (2016).

Zhuo Ye, Xin Zhao, Shouding Li, Shunqing Wu, Ping Wu, Manh Cuong Nguyen, Jianghuai Guo, Jinxiao Mi, Zhengliang Gong, Zi-Zhong Zhu, Yong Yang, Cai-Zhuang Wang, Kai-Ming Ho, âRobust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 Cathodeâ, Electrochimica Acta, 212, 934-940(2016).

S. D. Li, J. H. Guo, Z. Ye, X. Zhao, S. Q. Wu, J. X. Mi, C. Z. Wang, Z. L Gong, M.McDonald, Z. Z. Zhu, K. M. Ho, Y. Yang, âZero-strain Na2FeSiO4 as novel cathode material for sodium ion batteries", ACS Appl. Mater & Interface, 8, 17233-17238 (2016).

X. Zhao, S. Q. Wu, X. B. Lv, M. C. Nguyen, C. Z. Wang, Z. J. Lin, Z. Z. Zhu, and K. M. Ho, "Exploration of Tetrahedral Structures in Silicate Cathodes Using a Motif-Network Scheme," Scientific Reports, 5, 15555 (2015).

M. C. Nguyen, X. Zhao, C. Z. Wang, and K. M. Ho, "First-Principles Study of Direct and Narrow Band Gap Semiconducting \Beta-CuGaO2," Materials Research Express, 2, 045902 (2015).

Z. Y. Wang, F. Dong, B. Shen, R. J. Zhang, Y. X. Zheng, L. Y. Chen, S. Y. Wang, C. Z. Wang, K. M. Ho, Y. J. Fan, B. Y. Jin, W. S. Su, âElectronic and optical properties of novel carbon allotropesâ, Carbon 101, 77 (2016).

Wen-Hua Yang,Wen-Cai Lu, C. Z. Wang, K. M. Ho, âHow Big Does a Si Nanocluster Favor Bulk Bonding Geometry?â, J Phys. Chem. C 120, 1966 (2016).

Li-Zhen Zhao,Wen-Cai Lu,Wan-Sheng Su,Wei Qin, C. Z. Wang, K. M. Ho, âSi78 double cage structure and special optical propertiesâ, Phys. Chem. Chem. Phys. 17 27734-27741 (2015).

Xiaojie Liu, Yong Han, James W. Evans, Albert K.Engstfeld, R. Juergen Behm, Michael C. Tringides, Myron Hupalo, Hai-Qing Lin, Li Huang, Kai-Ming Ho, David Appy, Patricia A. Thiel, and Cai-Zhuang Wang, âGrowth Morphology and Properties of Metals on Grapheneâ, Prog. Surf. Sci. 90, 397-443 (2015).

Hoang Khang

1. K. Hoang and M. Johannes, "Defect physics and chemistry in layered mixed transition-metal oxide cathode materials: (Ni,Co,Mn) vs (Ni,Co,Al)," Chemistry of Materials 28, 1325 (2016).

2. M. C. Nguyen, K. Hoang, C.-Z. Wang, and K.-M. Ho, "Stabilities and defect- mediated lithium-ion conduction in a ground state cubic Li3N structure," Physical Chemistry Chemical Physics 18, 4185 (2016).

Hoeche Stefan

A comparison of NNLO QCD predictions with 7 TeV ATLAS and CMS data for V+jet processes. By Radja Boughezal, Xiaohui Liu, Frank Petriello. [arXiv:1602.05612 [hep-ph]]. Phys.Lett. B760 (2016) 6-13.

Z-boson production in association with a jet at next-to-next-to-leading order in perturbative QCD. By Radja Boughezal, John M. Campbell, R.Keith Ellis, Christfried Focke, Walter T. Giele, Xiaohui Liu, Frank Petriello. [arXiv:1512.01291 [hep-ph]]. Phys.Rev.Lett. 116 (2016) no.15, 152001.

Holland Chris

1.) N.T Howard et al. Multi-Scale Gyrokinetic Simulation: Enhanced Heat Transport in Tokamak Plasmas Due to Cross-Scale Coupling of Plasma Turbulence, Nuclear Fusion 56 014004 (2016)

2.) N.T. Howard et al. Multi-scale gyrokinetic simulations: Comparison with experiment and implications for predicting turbulence and transport, Phys. Plasmas 23, 056109 (2016)

3.) G.M Staebler, J. Candy, N.T Howard, and C. Holland The role of zonal flows in the saturation of multi- scale gyrokinetic turbulence, Phys. Plasmas 23, 062518 (2016)

Hong Tianzhen

1) Hong, T., Chen, Y., Lee, S.H., and Piette, M.A. (2016). âCityBES: A Web-based Platform to Support City Scale Building Energy Efficiency,â in The 5th International Workshop on Urban Computing.

2) Lee, S.H., Hong. T., Piette, M.A., Sawaya, G., Chen, Y., and Taylor- Lange, S. (2015). Accelerating the energy retrofit of commercial buildings using a database of energy efficiency performance. Energy 90: 738-747.

3) Hong, T., Piette, M.A., Chen, Y., Lee, S.H., Taylor-Lange, S., Zhang, R., Sun, K., and Price. P. (2015). Commercial Building Energy Saver: An Energy Retrofit Analysis Toolkit. Applied Energy 159: 298-309.

Houle Frances

(1) G. Li, T. Gordillo, Z.-F. Liu and J. B. Neaton, âEnergy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principlesâ, Phys. Rev. B 93, 125429 (2016).

(2) M. Dasog, A.I. Carim, S. Yalamanchili, H.A. Atwater, N.S. Lewis, "Profiling photoinduced carrier generation in semiconductor microwire arrays via photoelectrochemical metal deposition", Nano Lett. 16, 5015 (2016).

(3) Cooper, J. K.; Scott, S. B.; Ling, Y.; Yang, J.; Hao, S.; Li, Y.; Toma, F. M.; Stutzmann, M.; Lakshmi, K. V.; Sharp, I. D. Role of Hydrogen in Defining the n-Type Character of BiVO4 Photoanodes Chem. Mater. 28, 5761- 5771 (2016).

(4) H. Zhou, F. Yu, Y. Huang, J. Sun, Z. Zhu, R. J. Nielsen, R. He, J. M. Bao, W. A. Goddard III, S. Chen & Z. Ren, âEfficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foamâ, Nature Communications, accepted.

(5)Yuan Ping, Giulia Galli, William Goddard III, "Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier", J. Am. Chem. Soc. 137, 5264â5267 (2015).

(6) Yuan Ping, Ravishankar Sundararaman and William A. Goddard III, "Solvation effects on the band edge positions of photocatalysts from first principles", Phys. Chem. Chem. Phys., 17, 30499-30509 (2015).

(7) Xin Hong, Karen Chan, Charlie Tsai, Jens K Nørskov, "How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction", ACS Catalysis, 6, 4428, (2016).

(8) H. Xiao, T.C. W.A. Goddard III, R. Sundararaman, "Mechanistic explanation of the pH dependence ond onset potentials for hydrocarbon products from electrochemical reduction of CO on Cu (111)", J. Am. Chem. Soc., 138, 483â486 (2016).

(9) J. Ma, L.W. Wang, "Using Wannier functions to improve solid band gap predictions in density functional theory", Sci. Report, 6, 24924 (2016).

(10) J. Ma, L.W. Wang, "Interplay between plasmon and single-particle excitations in a metal nanocluster", Nature Comm. 6, 10107 (2015)

(11) H.H. Pham, L.W. Wang, "DFT+U studies of Cu doping and p-type compensation in crystalline and amorphous ZnS", Phys. Chem. Chem. Phys. 17, 26270 (2015).

(12) H.H. Pham, M.-J. Chen, H. Frei, L.W. Wang, "Surface proton hopping and fast-kinetics pathway of water oxidation on Co3O4 (001) surface", ACS Catal. 6, 5610 (2016).

(13) M. Bernardi, J.C. Grossman, "Computer calculations across time and length scales in photovoltaic solar cells", Energy Environ. Sci., 9, 2197 (2016).

(14) A.M, Brown, R. Sundararaman, P. Narang, W.A. Goddard III, H. A. Atwater,"Ab initio phonon coupling and optical response of hot electrons in plasmonic metals", Phys. Rev. B 94, 075120 (2016).

(15) K. CHan, J.K. Norskov, " Potential Dependence of Electrochemical Barriers from ab Initio Calculations. The Journal of Physical Chemistry Letters, 7, 1686-1690 (2016).

(16) Y. Chen, N.S. Lewis, C. Xiang, "Modeling and Simulation of the Spatial and Light-Intensity Dependence of Product Distributions in an Integrated Photoelectrochemical CO2 Reduction System". ACS Energy Letters, DOI: 10.1021/acsenergylett.6b00134 (2016).

(17) J.D. Goodpaster, A. T. Bell, M. Head-Gordon, "Identification of Possible Pathways for CâC Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model", The Journal of Physical Chemistry Letters, 7, 1471-1477 (2016).

Houze Robert

Powell, S. W., R. A. Houze, Jr., and S. R. Brodzik, 2016: Rainfall-type categorization of radar echoes using polar coordinate reflectivity data. J. Atmos. Oceanic Technol., 33, 523â538. Powell, S. W., 2016: Updraft buoyancy within and moistening by cumulonimbi prior to MJO convective onset in a regional model. J. Atmos. Sci., 73, 2913â2934.

Hsiao Eric

Shappee, B.J. et al., 2016. The Young and Bright Type Ia Supernova ASASSN-14lp: Discovery, Early-time Observations, First-light Time, Distance to NGC 4666, and Progenitor Constraints. The Astrophysical Journal, 826(2), p.144.

Tomasella, L. et al., 2016. Optical and near-infrared observations of SN 2014ck: an outlier among the Type Iax supernovae. Monthly Notices of the Royal Astronomical Society, 459(1), pp.1018â 1038.

Sand, D.J. et al., 2016. Post-maximum Near-infrared Spectra of SN 2014J: A Search for Interaction Signatures. The Astrophysical Journal Letters, 822(1), p.L16.

Drout, M.R. et al., 2016. The Double-peaked SN 2013ge: A Type Ib/c SN with an Asymmetric Mass Ejection or an Extended Progenitor Envelope. The Astrophysical Journal, 821(1), p.57.

Baron, E. et al., 2015. Spectral models for early time SN 2011fe observations. Monthly Notices of the Royal Astronomical Society, 454(3), pp.2549â2556.

Leloudas, G. et al., 2015. Polarimetry of the Superluminous Supernova LSQ14mo: No Evidence for Significant Deviations from Spherical Symmetry. The Astrophysical Journal Letters, 815(1), p.L10.

de Jaeger, T. et al., 2015. A Hubble Diagram from Type II Supernovae Based Solely on Photometry: The Photometric Color Method. The Astrophysical Journal, 815(2), p.121.

Hufnagel Dirk

J. Balcas, S. Belforte, B. Bockelman, D. Colling, O. Gutsche, D. Hufnagel, F. Khan, K. Larson, J.Letts, M. Mascheroni, D. Mason, A. McCrea, S. Piperov, M. Saiz-Santos, I. Sfiligoi, C. Wissing; "Using the glideinWMS System as a Common Resource Provisioning Layer in CMS." Conference report given at CHEP2015: 21st International Conference on Computing in High Energy and Nuclear Physics, 13-17 Apr 2015, Okinawa Institute of Science and Technology, Okinawa (Japan); CMS CR -2015/080

Dirk Hufnagel (FNAL) for CMS Computing; "Enabling opportunistic resources for CMS Computing Operations." Conference report given at CHEP2015: 21st International Conference on Computing in High Energy and Nuclear Physics, 13-17 Apr 2015, Okinawa Institute of Science and Technology, Okinawa (Japan); CMS CR -2015/054

Hybertsen Mark

2016: âSemiconductor-based photoelectrochemical water splitting at the limit of very wide depletion region,â M. Liu, J. L. Lyons, D. Yan and M. S. Hybertsen, Advanced Functional Materials 26, 219 (2016).

2015: M. Z. Ertem, Kharche, N., V. S. Batista, M. S. Hybertsen, J. C. Tully, and J. T. Muckerman, "Photoinduced Water Oxidation at the Aqueous GaN (10(1)over-bar0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step," ACS Catalysis 5, 2317 (2015).

Iancu Costin

Wim Lavrijsen, Costin Iancu, Bert de Jong, Xin Chen, Karsten Schwan, "Exploiting Variability for Energy Optimization of Load Balanced Parallel Programs", EuroSys 2016, February 5, 2016,

Nicholas Chaimov, Allen Malony, Shane Canon, Costin Iancu, Khaled Ibrahim, Jay Srinivasan, "Scaling Spark on HPC Systems", High Performance and Distributed Computing (HPDC), February 5, 2016,

N. Chaimov, A. Mallony, K. Ibrahim, and C. Iancu. Apache Spark and the I/O Hierarchy. First Workshop On Performance and Scalability of Storage Systems (WOPSSS), 2016. [4]

N. Chaimov, A. Mallony, K. Ibrahim, S. Canon and C. Iancu. A Performance Evaluation of Spark on Cray XC. Cray User Group (CUG), 2016.

Iddir Hakim

Robert E. Warburton, Hakim Iddir, Larry A. Curtiss, and Jeffrey Greeley âThermodynamic Stability of Low- and High-Index Spinel LiMn2O4 Surface Terminationsâ ACS Appl. Mater. Interfaces 2016, 8, 11108â11121

[1] âSuppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Grapheneâ L. Jaber-Ansari , K. P. Puntambekar , S. Kim , M. Aykol , L. Luo ,J. Wu , B. D. Myers , H. Iddir , J. T. Russell , S. J. Saldaña, R. Kumar , M. M. Thackeray, L. A. Curtiss, V. P. Dravid, C. Wolverton, and M. C. Hersam, Adv. Energy Mater. 1500646 (2015).

[2] âInstabilities of layered-layered lithium-ion-battery materials: oxygen vacancy formation and Mn migrationâ, J.R. Croy, H. Iddir, K. Gallagher, C. S. Johnson, R. Benedek, and M. Balasubramanian, Phys. Chem. Chem. Phys. 17, 24382 (2015).

Robert E. Warburton, Hakim Iddir, Larry A. Curtiss, and Jeffrey Greeley âThermodynamic Stability of Low- and High-Index Spinel LiMn2O4 Surface Terminationsâ ACS Appl. Mater. Interfaces 2016, 8, 11108â11121

Idrobo Juan

Q. Qiao, Y. Y. Zhang, R. Conteras-Guerrero, R. Droopad, S. T. Pantelides, S. J. Pennycook, S. Ogut, and R. F. Klie, âDirect observation of oxygen-vacancy-enhanced polarization in a SrTiO3-buffered ferroelectric BaTiO3 film on GaAsâ, Applied Physics Letters 107, 201604 (November 18, 2015).

J. Lin, Y.Y. Zhang, W. Zhou, and S. T. Pantelides, âStructural flexibility and alloying in ultrathin transition-metal chalcogenide nanowiresâ, ACS Nano 10, 2782-2790 (January 18, 2016).

T. Kishida, M. D. Kapetanakis, J. Yan, B. C. Sales, S. T. Pantelides, S. J. Pennycook, and M. F. Chisholm, âMagnetic ordering in Sr3YCo4O10+xâ, Scientific Reports 6, 19762 (January 28, 2016).

J. Gazquez, R. Guzman, R. Mishra, E. Bartolome, J. Salafranca, C. Magen, M. Varela, M. Coll, A. Palau, S. Manuel Validares, P. Gargiani, E. Pellegrin, J. Herrero-Martin, S. J. Pennycook, S. T. Pantelides, T. Puig, and X. Obradors, âEmerging Diluted Ferromagnetism in High-TcÂSuperconductors Driven by Point Defect Clustersâ, Advanced Science 3, 1500295 (March 15, 2016).

W. Zheng, J. Lin, W. Feng, K. Xiao, Y. Qiu, S. T. Pantelides, W. Zhou, X. S. Chen, G. Liu, W. Cao, and P. A. Hu, âPatterned growth of p-type MoS2 atomic layers using sol-gel as precursorâ, Advanced Functional Materials (July 19, 2016). doi:10.1002/adfm.201602494

R. Mishra, Y. Kim, Q. He, X. Huang, S. K. Kim, M. A. Susner, A. Bhattacharya, D. D. Fong, S. T. Pantelides, and A. Y. Borisevich, âTowards spin-polarized two-dimensional electron gas at a surface of an antiferromagnetic insulating oxideâ, Physical Review B 94, 045123 (July 18, 2016).

J. A. Santana, R. Mishra, J. T. Krogel, A. Y. Borisevich, P. R. C. Kent, S. T. Pantelides, and F. A. Reboredo, âQuantum Monte Carlo comes of age: Unraveling the role of site-specific oxygen vacancies in a transition- metal-oxide superlatticeâ, Physical Review Letters (under review).

Takayoshi Kishida, Myron D. Kapetanakis, Jiaqiang Yan, Brian C. Sales, Sokrates T. Pantelides, Stephen J. PennycookÂ& Matthew F. Chisholm, Magnetic Ordering in Sr3YCo4O10+x, Scientific Reports 6, 19762 (2016).

Ihme Matthias

1) Franzelli, B., Vie, A., and Ihme, M., âCharacterizing spray flame-vortex interaction: a spray spec-tral diagram for extinction.â Combustion and Flame, 2016, 163, 100-114.

2) Wu, H., See, Y. C., Wang, Q., and Ihme, M., âPareto-efficient combustion framework with submodel assignment for predicting complex flame configurations.â Combustion and Flame, 2015, 162, 11, 4208-4230.

3) Wu, H. and Ihme, M., âCompliance of combustion models for turbulent reacting flow simulations.â Fuel, 2016, in press.

4) Grogan, K. P., Goldsborough, S. S., and Ihme, M., âIgnition regimes in rapid compression machines.â Combustion and Flame, 2015, 162, 3071-3080

Ivanov Ivaylo

1. He, Y., Yan, C., Inouye, C., Fang, J., Tjian, R., Ivanov, I. & Nogales E. Structural basis of transcription promoter opening using single particle cryo-EM Nature (2016) doi:10.1038/nature17970

2. Turaga, R.C., Yin, L., Yang, J.J., Lee, H., Ivanov, I., Yan, C., Grossniklaus, H.E., Wang, S., Ma, C., Sun, L. & Liu, Z. Development of Protein Drug Targeting Integrin αvÎ3 at A Novel Site by Rational Protein Design Nature Communications (2016) doi:10.1038/ncomms11675.

3. Hudson, W.H., Kossmann, B., de Vera, I.M., Chuo, S.W., Weikum, E.A., Eick G., Thornton, J., Ivanov, I., Kojetin, D.J., & Ortlund, E.A Distal substitutions drive divergent DNA specificity among paralogous transcription factors through a subdivision of conformational space Proceedings of the National Academy of Sciences USA (2016) 113, 326-331, doi:10.1073/pnas.1518960113

4. Xu, X., Yan, C., Kossmann, B. & Ivanov, I.* Secondary interaction interfaces with PCNA control conformational switching of DNA polymerase PolB from polymerization to editing Journal of Physical Chemistry B (2016) doi:10.1021/acs.jpcb.6b02082

5. Kossmann, B., Marchand C, Pommier Y* & Ivanov, I* Discovery of Selective Inhibitors of Tyrosyl-DNA Phosphodiesterase 2 by Targeting the Enzyme DNA-binding Cleft Bioorganic and Medicinal Chemistry Letters (2016) doi:10.1016/j.bmcl.2016.05.065

6. Musille, P. M., Kossmann, B., Kohn, J. A., Ivanov, I., & Ortlund E. A. Unexpected Allosteric Network Contributes to LRH-1 Co-regulator Selectivity Journal of Biological Chemistry (2016) 291, 1411-1426, doi:10.1074/jbc.M115.662874

Jain Anubhav

1. Zhu, H., Hautier, G., Aydemir, U., Gibbs, Z. M., Li, G., Bajaj, S., Pöhls, J.-H., Broberg, D., Chen, W., Jain, A., White, M. A., Asta, M., Snyder, G. J., Persson, K. & Ceder, G. Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high- throughput screening. J. Mater. Chem. C 3, 10554â10565 (2015).

2. Chen, W., Pöhls, J.-H., Hautier, G., Broberg, D., Bajaj, S., Aydemir, U., Gibbs, Z. M., Zhu, H., Asta, M., Snyder, G. J., Meredig, B., White, M. A., Persson, K. & Jain, A. Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment. J. Mater. Chem. C 4, 4414â 4426 (2016).

3. Aydemir, U., Pöhls, J.-H., Zhu, H., Hautier, G., Bajaj, S., Gibbs, Z. M., Chen, W., Li, G., Ohno, S., Broberg, D., Kang, S. D., Asta, M., Ceder, G., White, M. A., Persson, K., Jain, A., et al. YCuTe 2 : a member of a new class of thermoelectric materials with CuTe 4 -based layered structure. J. Mater. Chem. A 4, 2461â2472 (2016).

Jardin Stephen

S. C. Jardin, N. Ferraro, I. Krebs, "Self-organized Stationary States of Tokamaks", Physical Review Letters, 115, 215001 (2015)

M. Choi, H. Park, ..., S. C. Jardin, "Post calibration of the 2D ECE imaging instrument with electron temperature characteristics of the MHD instabilities", Review of Scientific Instruments 87, 013506 (2016)

Z. Fan, R. Hager, ..., S. C. Jardin, N. Ferraro, "Mesh generation for confined fusion plasma simulation", Engineering with Computers, 32, p. 285- 293 (2016)

N. Ferraro, S. Jardin, L. Lao, et. al. "Multi-region approach to free- boundary three-dimensional tokamak equilibria and resistive wall instabilities", Physics of Plasmas, 23 056114 (2016)

G. Kramer, A. Bortolon, N. Ferraro, et al,, "Mitigation of Alfvenic activity by 3D magnetic perturbations on NSTX", Plasma Physics and Controlled Fusion, 58, 085003 (2016)

X. Chen, K. Burrell, N. Ferraro, et al, "Rotational shear effects on edge harmonic oscillations in DIII-D quiescent H-mode discharges", Nuclear Fusion 56, 076011 (2016)

D. Orlov, T. Evans, R. Moyer, ..., N. Ferraro, et al, "Impact of resistive MHD plasma response on perturbation field sidebands", Plasma Physics and Controlled Fusion, 58, SI 075009 (2016) D. Orlov, R. MOyer, ..., N. Ferraro, et al, "Suppression of type-I ELMs with reduced RMP coil set on DIII-D, Nucl. Fusion 56, 036020 (2016)

Jellinek Julius

W. Zhang, A. Sumer, J. Jellinek and D. Cheng MORPHOLOGY TAILORING OF Pt NANOCATALYSTS FOR THE OXYGEN REDUCTION REACTION: THE PARADIGM OF Pt13 ChemNanoMat 1, 482-488 (2015)

J. Jellinek and D. Aleinikava ANHARMONIC DENSITIES OF STATES: A GENERAL DYNAMICS-BASED SOLUTION J. Chem. Phys. 144, 214103(1-12) (2016) K. A. Jackson and J. Jellinek Si CLUSTERS ARE MORE METALLIC THAN BULK Si J. Phys. Chem. A In press

Jena Puru

1. Zhao, H., Zhou, J., Fang, H., and Jena, P.: âFrom Halogen to Superhalogen Behavior of Organic Molecules Created by Functionalizing Benzeneâ, Chem. Phys. Chem. 17, 184 (2016)

2. Zhang, S., Zhou, J., Wang, Q., and Jena, P.: "Beyond graphitic carbon nitride: Nitrogen-rich penta-CN2 sheet", J. Phys. Chem. C 120, 3993 (2016)

3. Chen, Y., Kan, M., Sun, Q., and Jena, P.: âStructure and properties of Egyptian Blue monolayer family: XCuSi4O10 (X = Ca, Sr and Ba)â, J. Phys. Chem. Letters 7, 399 (2016)

4. Zhao, H., Zhou, J., and Jena, P.: âStability of B12(CN)122-: Implications for Lithium and Magnesium Ion Batteriesâ, Angew. Chem. Int. Ed. (VIP) 55, 3704 (2016)

5. OâNeal, K. R., Zhou, J., Cherian, J. G., Turnbull, M. M., Landee, C. P., Jena, P., Liu, Z., and Musfeldt, J. L.: âPressure-induced structural transition in copper pyrazine dinitrate and implications for quantum magnetismâ, Phys. Rev. B 93, 104409 (2016)

6. Fang, H. and Jena, P.: âSuper-ion Inspired Colorful Hybrid Perovskite Solar Cellsâ, J. Mat. Chem. A 4, 4728 (2016)

7. Liu, J., Sun, Q., Y. Kawazoe, K., and Jena, P.: âExfoliating biocompatible ferromagnetic Cr-trichalcogenide monolayersâ, Phys. Chem. Chem. Phys. 18, 8777 (2016)

8. Giri, S., Reddy, G.N., and Jena, P.: âOrgano-Zintl Clusters [P7R4]: A New Class of Superalkalisâ, J. Phys. Chem. Lett. 7, 800 (2016)

9. Fang, H. and Jena, P.: âMolecular Origin of the properties of organic-inorganic hybrid perovskites: The Big Picture from Small Clustersâ, J. Phys. Chem. Lett. 7, 1596â1603 (2016)

10. Huang, C., Zhou, J., Wu, H., Deng, K., Jena, P., Kan, E.: âQuantum Phase Transition in Germanene and Stanene Bilayer: From Normal Metal to Large-gap Topological Insulatorâ, J. Phys. Chem. Letters 7, 1919 (2016)

11. Zhou, J., Wang, Q., Sun, Q., and Jena, P.: âStrain and Carrier- Induced Coexistence of Topologically Insulating and Superconducting Phase in iodized Si (111) Filmsâ, Nano Research 9, 1578 (2016)

12. Mukherjee, P., Gupta, B. C., Jena, P.: âMagnetic Properties of Bimetallic Clusters Composed of Gd and transition metalsâ, J. Appl. Phys. 119, 074301 (2016)

13. Zhou, J. Sun, Q., Q. Wang, Q., Kawazoe, Y., and Jena, P.: âIntrinsic quantum spin Hall and quantum anomalous Hall effect in h-Sb/Bi epitaxial growth on ferromagnetic MnO2 thin filmâ, Nanoscale 8, 11202 (2016)

14. Zhao, T., Wang, Q., and Jena, P.: âCluster Inspired Design of High Capacity Anode for Li-Ion Batteriesâ, ACS Energy Letters 1, 202 (2016)

15. Wang, F. Q., Yu, J., Wang, Q., Kawazoe, Y., and Jena, P.: âLattice thermal conductivity of penta-grapheneâ, Carbon 105, 424 (2016)

16. Zhou, J., Zhang, S., Wang, Q., Sun, Q., Jena, P.: âIntegrating superconducting phase and topological crystalline quantum spin Hall effect in hafnium intercalated gallium filmâ, Appl. Phys. Lett. 108, 253102 (2016)

17. Zhao, T., Zhou, J., Wang, Q., and Jena, P.: âLike Charges Attract?â, J. Phys. Chem. Letters 7, 2689 (2016)

18. Zhu, G., Liu, J., Sun, Q., and Jena, P. : âAssembling bi-coordinated Cr complex for ferromagnetic nanorings: Insight from first-principles calculationsâ , Phys. Chem. Chem. Phys. 18, 17868 (2016)

19. Chen, Y., Sun, Q., and Jena, P.: âSiTe Monolayers: Si-Based Analogues of Phosphoreneâ, J. Mat. Chem. C 4, 6353 (2016)

20. Jian Zhou, J., Chengxi Huang, C., Erjun Kan, E., and Jena, P.: âValley contrasting in epitaxial growth of In/Tl homoatomic monolayer with large anomalous Nernst conductanceâ, Phys. Rev. B. 94, 035151(2016)

21. Islamoglu, T., Behera, S., Kahveci, Z., Tessema, T-D., Jena, P., El- Kaderi: "Enhanced Carbon Dioxide Capture from Landfill Gas using Bifunctinalized Benzimidazole-Linked Polymers", ACS Applied Materials & Interfaces (in press)

Jenko Frank

Modulation of Core Turbulent Density Fluctuations by Large-Scale Neoclassical Tearing Mode Islands in the DIII-D Tokamak L. Bardoczi, T. L. Rhodes, T. A. Carter, A. Banon Navarro, W. A. Peebles, F. Jenko, and G. McKee Physical Review Letters 116, 215001 (2016)

Stellarator Turbulence: Subdominant Eigenmodes and Quasilinear Modeling M.âJ. Pueschel, B.âJ. Faber, J. Citrin, C.âC. Hegna, P.âW. Terry, and D.âR. Hatch Physical Review Letters 116, 085001 (2016)

Microtearing turbulence limiting the JET-ILW pedestal D.R. Hatch, M. Kotschenreuther, S. Mahajan, P. Valanju, X. Liu, F. Jenko, D. Told, T. Gorler, and S. Saarelma Nuclear Fusion 56, 104003 (2016)

The anisotropic redistribution of free energy for gyrokinetic plasma turbulence in a Z pinch A. BañÃn Navarro, B. Teaca, and F. Jenko Physics of Plasmas 23, 042301 (2016)

Comparisons between global and local gyrokinetic simulations of an ASDEX Upgrade H-mode plasma A. BañÃn Navarro, D. Told, F. Jenko, T. Görler, T. Happel, and ASDEX Upgrade Team Physics of Plasmas 23, 042312 (2016)

Linear signatures in nonlinear gyrokinetics: interpreting turbulence with pseudo spectra D.R. Hatch, F. Jenko, A. BañÃn Navarro, V. Bratanov, P.W. Terry and M.J. Pueschel New Journal of Physics 18, 075018 (2016)

Ji Chueng Ryong

X.G.Wang, C.-R.Ji, W.Melnitchouk, Y.Salamu, A.W.Thomas and P.Wang,``Constraints on $s-\bar s$ asymmetry of the proton in chiral effective theory,'', Phys. Lett. B, in press. arXiv:1602.06646 [nucl-th]

J.R.McKenney, N.Sato, W.Melnitchouk and C.-R.Ji,``Pion structure function from leading neutron electroproduction and SU(2) flavor asymmetry,'' Phys.\ Rev.\ D {\bf 93}, no. 5, 054011 (2016)

Z.Li, M.An and C.-R.Ji,``Interpolating Helicity Spinors Between the Instant Form and the Light-front Form,'' Phys.\ Rev.\ D {\bf 92}, no. 10, 105014 (2015)

H.M.Choi, C.-R.Ji, Z.Li and H.Y.Ryu,``Variational analysis of mass spectra and decay constants for ground state pseudoscalar and vector mesons in the light-front quark model,'' Phys.\ Rev.\ C {\bf 92}, no. 5, 055203 (2015)

Jiang De-en

Tian, Z. Q; Dai, S.; Jiang, D. E. âWhat can molecular simulation do for global warming?â, Wiley Interdisciplinary Reviews (WIREs): Computational Molecule Science, 6, 173-197 (2016).

Tian, Z. Q.; Dai, S.; Jiang, D. E. âSite Partition: Turning One Site into Two for Adsorbing CO2â, J. Phys. Chem. Lett., 7, 2568-2572 (2016).

Fung, V.; Tao, F.; Jiang, D. E. âUnderstanding oxidative dehydrogenation of ethane on Co3O4 nanorods from density functional theoryâ, Catal. Sci. Tech., DOI: 10.1039/C6CY00749J.

Liu, J.; Zhang, S.; Zhou, Y.; Fung, V.; Nguyen, L.; Jiang, D. E.; Shen, W. J.; Fan, J.; Tao, F. âTuning Catalytic Selectivity on Metal Oxide through Deposition of Nonmetallic Atoms in Surface Latticeâ, ACS Catal., 6, 4218-4228 (2016).

Tang, Q.; Jiang, D. E. âMechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First- Principlesâ, ACS Catal., 6, 4953-4961 (2016).

Tang, Q.; Jiang, D. E. âComputational Insight into the Covalent Organic-Inorganic Interfaceâ, Chem. Mater., DOI: 10.1021/acs.chemmater.6b01740.

Hu, G. X.; Tang, Q.; Jiang, D. E. âCoP for hydrogen evolution: implications from hydrogen adsorptionâ PCCP, 18, 23864-23871 (2016).

Jiang, N.; Tang, Q.; You, B.; Sheng, M.; Jiang, D. E.; Sun, Y. âNickel sulfides for electrocatalytic hydrogen evolution under alkaline conditions: a case study of crystalline NiS, NiS2, and Ni3S2 nanoparticlesâ, Catal. Sci. Tech., 6, 1077-1084 (2016).

Yue, Y.; Zhang, C.; Tang, Q.; Mayes, R. ; Liao, W. P.; Liao, C.; Tsouris, C.; Stankovich, J. Chen, J.; Hensley, D.; Abney, C.; Jiang, D. E.; Brown, S.; Dai, S. âA Poly(acrylonitrile)-Functionalized Porous Aromatic Framework Synthesized by Atom-Transfer Radical Polymerization for Extraction of Uranium from Seawaterâ, Ind. Chem. Eng. Res., 55, 4125-4129 (2016).

Ouyang, R.; Jiang, D. E. âUnderstanding Selective Hydrogenation of α,Î-Unsaturated Ketones to Unsaturated Alcohols on the Au25(SR)18 Clusterâ, ACS Catal., 5, 6624-6629 (2015)

Kalyanaraman Ananth

P. Ghosh, A. Kalyanaraman. A Fast Sketch-based Assembler for Genomes.Proc. ACM Conference on Bioinformatics, Computational Biology, and Health Informatics (ACM-BCB), Accepted, 2016. DOI http://dx.doi.org/10.1145/2975167.2975192.

P. Pesantez, A. Kalyanaraman. Detecting Communities in Biological Bipartite Networks. Proc. ACM Conference on Bioinformatics, Computational Biology, and Health Informatics (ACM-BCB), Accepted, 2016. DOI: http://dx.doi.org/10.1145/2975167.2975177.

Kanai Yosuke

"Excited Electron Dynamics at Semiconductor-Molecule Type-II Heterojunction Interface: First- Principles Dynamics Simulation" L.Li, Y. Kanai J. Phys. Chem. Lett. 7, 1495 (2016)

"Passivation of Nickel Vacancy Defects in Nickel Oxide Solar Cells by Targeted Atomic Deposition of Boron" F. Cory, S. McCullough, L. Li, C. Donley, Y. Kanai, J. Cahoon J. Phys. Chem. C, 120, 16568 (2016)

"Site-Selective Passivation of Defects in NiO Solar Photocathodes by Targeted Atomic Deposition" F. Cory, S. McCullough, E. Oh, L. Li, C. Mercado, B. Farnum, W. Li, C. Donley, W. You, A. Nozik, J. McBride, T. Meyer, Y. Kanai, J. Cahoon ACS Applied Materials and Interfaces, 8, 4754 (2016)

Kara Abdelkader

K. MÃller, J. C. Moreno-LÃpez, S. Gottardi, U. Meinhardt, H. Yildirim, A. Kara, M. Kivala, M. Stöhr, Cyano- Functionalized Triarylamines on Coinage Metal Surfaces: Interplay of Intermolecular and MoleculeâSubstrate Interactions, Chem.âA European Journal 22, 581 (2016).

Jeronimo Matos and Abdelkader Kara Interface characteristics at an organic/metal junction: pentacene on Cu stepped surfaces Journal of Physics: Condensed Matter, Volume 28, Number 44

Karplus Martin

V. Ovchinnikov, K. Nam, and M. Karplus. A Simple and Accurate Method to Calculate Free Energy Profiles and Reaction Rates from Restrained Molecular Simulations of Diffusive Processes. J. Phys. Chem. B, 120:8457--8472, 2016.

M. Karplus, "Les grands defis de la bio-informatique", in "Les Cles du futur", 2016, 64-65, TERATEC

X. Lu, D. Fang, S. Ito, Y. Okamoto, V. Ovchinnikov, and Q. Cui. QM/MM free energy simulations: recent progress and challenges. Mol. Sim., 42:1056--1078, 2016.

Zhou, Y., Ojeda-May, P., Nagaraju, M., Pu, J., Toward Determining ATPase Mechanism in ABC Transporters: Development of the Reaction Path-Force Matching QM/MM Method, Methods Enzymol. 2016, 577, 185-212

Kasen Daniel

Barnes J., Kasen, D., Wu M., Martinez-Pinedo G., "Radioactivity and thermalization in the ejecta of compact object mergers and their impact on kilonova light curves" Astrophysical Journal in Press, arXiv: 1605.07218 (2016).

Harris, C., Nugent, P., and Kasen, D. 2016, "Against the Wind: Radio Light Curves of Type Ia Supernovae Interacting with Low-density Circumstellar Shells", Astrophysical Journal, 823, 100, (2016).

Richers S., Kasen, D., et al., "Monte Carlo Neutrino Transport through Remnant Disks from Neutron Star Mergers" Astrophysical Journal, 813, 38 (2015).

D. Kasen, R. Fernandez, and B. Metzger, "Kilonova light curves from the disc wind outflows of compact object mergers" MNRAS, 450, 1777 (2015).

Kasliwal Mansi

Kasliwal et al., "iPTF Search for an Optical Counterpart to Gravitational-wave Transient GW150914", Astrophysical Journal Letters, 824L, 24K, (2016)

Kao et al., "Photometric variability of candidate white dwarf binary systems from Palomar Transient Factory archival data," Monthly Notices of the Royal Astronomical Society, 461, (2016)

Rubin & Gal-Yam, "Unsupervised Clustering of Type II Supernova Light Curves," The Astrophysical Journal, 828, (2016) Gopalan et al., "Application of the Trend Filtering Algorithm for Photometric Time Series Data," Publications of the Astronomical Society of the Pacific, 128, (2016)

Abbott et al., "Supplement: Localization and Broadband Follow-up of the Gravitational-wave Transient GW150914," The Astrophysical Journal Supplement Series, 225, (2016)

Liu, "Finding binary active galactic nuclei candidates by the centroid shift in imaging surveys. II. Testing the method with SDSS J233635.75-010733.7," Astronomy and Astrophysics, 592, (2016)

Ofek et al., "PTF13efv—An Outburst 500 Days Prior to the SNHunt 275 Explosion and Its Radiative Efficiency," The Astrophysical Journal, 824, (2016)

Prentice et al., "The bolometric light curves and physical parameters of stripped-envelope supernovae," Monthly Notices of the Royal Astronomical Society, 458, (2016)

Yu et al., "Be Stars in the Open Cluster NGC 6830," The Astronomical Journal, 151, (2016)

Taddia et al., "Long-rising Type II supernovae from Palomar Transient Factory and Caltech Core-Collapse Project," Astronomy and Astrophysics, 588, (2016)

Ganot et al., "The Detection Rate of Early UV Emission from Supernovae: A Dedicated Galex/PTF Survey and Calibrated Theoretical Estimates," The Astrophysical Journal, 820, (2016)

Rubin et al., "Type II Supernova Energetics and Comparison of Light Curves to Shock-cooling Models," The Astrophysical Journal, 820, (2016)

Arcavi et al., "Rapidly Rising Transients in the Supernova-Superluminous Supernova Gap," The Astrophysical Journal, 819, (2016)

Taddia et al., "Metallicity from Type II supernovae from the (i)PTF," Astronomy and Astrophysics, 587, (2016)

Mooley et al., "The Caltech-NRAO Stripe 82 Survey (CNSS). I. The Pilot Radio Transient Survey In 50 deg^2" The Astrophysical Journal, 818, (2016) Toy et al., "Optical and Near-infrared Observations of SN 2013dx Associated with GRB 130702A," The Astrophysical Journal, 818, (2016)

Khazov et al., "Flash Spectroscopy: Emission Lines from the Ionized Circumstellar Material around < 10-day-old Type II Supernovae," The Astrophysical Journal, 818, (2016)

Fox et al., "An Excess of Mid-infrared Emission from the Type Iax SN 2014dt," The Astrophysical Journal, 816, (2016)

Bellm et al., "Properties and Evolution of the Redback Millisecond Pulsar Binary PSR J2129-0429," The Astrophysical Journal, 816, (2016)

Kathmann Shawn

J.A. Fournier, C.T. Wolke, M.A. Johnson, T.T. Odbadrakh, K.D. Jordan, S.M. Kathmann and S.S. Xantheas, âSnapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2-28 Clustersâ, Journal of Physical Chemistry A, 119, 9425 (2015).

J.L. Stinson, S.M. Kathmann, and I.J. Ford, âA classical reactive potential for molecular clusters of sulphuric acid and waterâ, Molecular Physics, DOI:10.1080/00268976.2015.1090027 (2015).

C.T. Wolke, J.A. Fournier, E. Miliordos, S.M. Kathmann, S.S. Xantheas, and M.A. Johnson, âIsotopomer-selective spectra of a single intact H2O molecule in the Cs+(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectraâ, Journal of Chemical Physics, 144, 074305 (2016).

Kaviany Massoud

K. Kim and M. Kaviany, Thermal conductivity switch: optimal semiconductor/metal melting transition, Phys. Rev. B, submitted 2016.

K. Kim and M. Kaviany, Phonocatalysis. An ab initio simulation experiment, AIP Adv., 6, 065124, 2016.

C. Melnick and M. Kaviany, Phonovoltaic. I. Harvesting hot optical phonons in nanoscale p-n junction, Physical Review B, 93, 094302, 2016.

C. Melnick and M. Kaviany, Phonovoltaic. II. Tuning band gap to optical phonon in graphite, Physical Review B, 93, 125203, 2016.

Kaxiras Efthimios

Montemore, M.M., R.J. Madix, and E. Kaxiras. How Does Nanoporous Gold Dissociate Molecular Oxygen? The Journal of Physical Chemistry C 120(30), 16636-16640 (2016).

Montemore, M.M., et al. Controlling O coverage and stability by alloying Au and Ag. Physical Chemistry Chemical Physics (2016).

Kolesov, G., Grånäs, O., Hoyt, R., Vinichenko, D. & Kaxiras, E. Real- time TD-DFT with classical ion dynamics: Methodology and applications. Journal of Chemical Theory and Computation (2015). URL http://dx.doi.org/10.1021/acs.jctc.5b00969. PMID:26680129.

Hiebel, F., Shong, B., Chen, W., Madix, R. J., Kaxiras, E., Friend, C. M. Self-Assembly of Acetate Adsorbates Drives Atomic Rearrangement on the Au(110) Surface. Nature Communications (accepted).

Kemper Alexander

C. Jozwiak, J.A. Sobota, K. Gotlieb, A.F. Kemper, C.R. Rotundu, R.J. Birgeneau, Z. Hussain, D.- H. Lee, Z.-X. Shen, and A. Lanzara. Spin-Polarized Surface Resonances Accompanying Topological Surface State Formation. Accepted for publication in Nature Communications.

R. G. Moore, W. S. Lee, P. S. Kirchmann, Y. D. Chuang, A.F. Kemper, M. Trigo, L. Patthey, D.H. Lu, O. Krupin, M. Yi, D.A. Reis, D. Doering, P. Denes, W.F. Schlotter, J.J. Turner, G. Hays, P. Hering, T. Benson, J.-H. Chu, T.P. Devereaux, I.R. Fisher, Z. Hussain and Z.-X. Shen. Ultrafast lattice dynamics of the electronically driven, lattice directed charge density wave in TbTe3. Phys. Rev. B 93, 024304 (2016).

Kent Paul

1. Tailoring Vacancies Far Beyond Intrinsic Levels Changes the Carrier Type in Monolayer MoSe2-x Crystals Vacancy induced anomalies in optical and electric properties of se-deficient MoSe2 monolayers beyond intrinsic levels, Masoud Mahjouri-Samani, Liangbo Liang, Akinola Oyedele, Yong-Sung Kim, Mengkun Tian, Nicholas Cross, Kai Wang, Ming-Wei Lin, Abdelaziz Boulesbaa, Christopher Rouleau, Alexander Puretzky, Kai Xiao, Mina Yoon, Gyula Eres, Gerd Duscher, Bobby G. Sumpter, David Geohegan, Nano Lett. 16, 5213-5220 (2016).

2. Formation of Ideal Rashba States on Layered Semiconductor Surfaces Steered by Strain Engineering Wenmei Ming, Zhengfei Wang, Miao Zhou, Mina Yoon, and Feng Liu. Nano Lett. 16, 404-409 (2016).

3. Interlayer Coupling in Twisted WSe2/WS2 Bilayer Heterostructures Revealed by Optical Spectroscopy Kai Wang, Bing Huang, Mengkun Tian, Frank Ceballos, Ming-Wei Lin, Masoud Mahjouri-Samani, Abdelaziz Boulesbaa, Alexander A. Puretzky, Christopher M. Rouleau, Mina Yoon, Hui Zhao, Kai Xiao, Gerd Duscher, David B. Geohegan, ACS Nano 10, 6612-6622 (2016).

4. Phonon Transport at the Interfaces of Vertically Stacked Graphene and Hexagonal Boron Nitride Heterostructures, Zhequan Yan, Liang Chen, Mina Yoon, and Satish Kumar, Nanoscale 8, 4037- 4046 (2016).

5. Correlation of nanoscale behaviour of forces and macroscale surface wettability, A. Rana, A. Patra, M. Annamalai, A. Srivastava, S. Ghosh, K. Stoerzinger, Yueh-Lin Lee, S. Prakash, R. Yeo Jueyuan, P. S. Goohpattader, N. Satyanarayana, K. Gopinadhan, M. M. Dykas, K. Poddar, S. Saha, T. Sarkar, B. Kumar, C. S. Bhatia, L. Giordano,Y. Shao-Horn, T. Venkatesan. Nanoscale 8, 15597- 15603 (2016).

6. Elucidating the Nature of the Active Phase in Copper/Ceria Catalysts for CO Oxidation, J. S Elias, N. Artrith, M. Bugnet, L. Giordano, L.; G. A. Botton, A. M. Kolpak, Y. Shao-Horn, ACS Catalysis 6, 16751679 (2016).

7. The Electrode-Electrolyte Interface in Li-ion Batteries: Current Understanding and New Insights, M. Gauthier, T. J. Carney, A. Grimaud, L. Giordano, N. Pour, H.-H. Chang, D. P. Fenning, S. Lux, O. Pachos, F. Maglia, S. Lupart, P. Lamp, Y. Shao-Horn, J. Phys. Chem. Lett. 6, 46534672 (2015).

8. Supramolecular polymerization of a prebiotic nucleoside provides insights into the creation of sequence-controlled polymers, J. Wang, P. V. Bonnesen, E. Rangel, E. Vallejo et al. Nature Scientific Reports 6 18891 (2016).

9. Regiospecific synthesis of 2,3-disubstituted indoles from isatins." Ulikowski, A.; Jaromin, A.; Brancolini, G.; Bellucci, L.; Furman, B. " PeerJ Preprints 4:e1842v1 (2016).

10. Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations F Fogolari, A Corazza, S Fortuna, MA Soler, B VanSchouwen, PLoS One 10 (7), e0132356 (2016).

11. Dehydrogenation of methanol to formaldehyde catalyzed by pristine and defective ceria surfaces A. Beste and S. H. Overbury. PCCP 18 9990 (2016).

12. ProteinSupport Interactions for Rationally Designed Bilirubin Oxidase Based Cathode: A Computational Study, I. Matanovic, S. Babanova, M. S. Chavez, and P. Atanassov, J. Phys. Chem. B, 120, 36343641 (2016).

13. Tolerance of non-platinum group metals cathodes proton exchange membrane fuel cells to air contaminants, T. Reshetenko, A. Serov, K. Artyushkova, I. Matanovic, S. Stariha, and P. Atanassov, J. Power Sources, 324, 556-571 (2016).

14. Highly-active PdCu electrocatalysts for oxidation of ubiquitous oxygenated fuelsA. Serov, T. Asset, M. Padilla, I. Matanovic, U. Martinez, A. Roy, K. Artyushkova, M. Chatenet, F. Maillard, D. Bayer, C. Cremers, P. Atanassov, , Appl. Catal. B, 191, 7685 (2016).

15. All-electron self-consistent GW in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators By: Chu, Iek-Heng; Trinastic, Jonathan P.; Wang, Yun-Peng; Eguiluz, AG; Kozhevnikov, A; Schulthess, TC; CHENG, Hai-Ping. PHYSICAL REVIEW B Volume: 93 Issue: 12 Article Number: 125210 Published: MAR 28 2016.

16. Manipulating the Phonon Bottleneck in Graphene Quantum Dots: Phonon-Induced Carrier Relaxation within the Linear Response Theory, By: Trinastic, Jonathan P.; Chu, Iek-Heng; Cheng, Hai-Ping, JOURNAL OF PHYSICAL CHEMISTRY C Volume: 119 Issue: 39 Pages: 22357- 22369 Published: OCT 1 2015.

17. Molecular dynamics modeling of mechanical loss in amorphous tantala and titania-doped tantala. Trinastic, Jonathan P.; Hamdan, Rashid; Billman, Chris; Cheng;Hai-Ping, PHYSICAL REVIEW B Volume: 93 Issue: 1 Article Number: 014105 Published: JAN 25 2016.

18. Water adsorption on the LaMnO3 surface, Billman, Chris R.; Wang, Yan; Cheng, Hai-Ping, JOURNAL OF CHEMICAL PHYSICS Volume: 144 Issue: 6 Article Number: 064701 Published: FEB 14 2016.

19. Surface Structure Dependence of SO2 Interaction with Ceria Nanocrystals with Well-Defined Surface Facets Uma Tumuluri, Meijun Li, Brandon G. Cook, Bobby Sumpter, Sheng Dai, and Zili Wu. J. Phys. Chem. C, 2015, 119 (52), pp 28895.

20. Simulated temperature programmed desorption of acetaldehyde on CeO2(111): Evidence for the role of oxygen vacancy and hydrogen transfer, C. Zhao and Y. Xu, Topics in Catalysis; doi: 10.1007/s11244-016-0703-y.

21. New metaestable phases in a trititanium pentoxide compound E. Vallejo and D. Olguín, Mater. Res. Express 2 126101 (2015).

22. Interplay between intercalated oxygen superstructures and monolayer h-BN on Cu(100), Chuanzu Ma, Jewook Park, Lei Lium Yong-Sung Kim, Mina Yoon, Arthur P. Baddorf, Gong Gu, AnPing Li, Phys. Rev. B 94, 064106 (2016).

23. The Effect of Water on Discharge Product Growth and Chemistry in Li-O2 Batteries, D. G. Kwabi, T. P. Batcho, S. Feng, L. Giordano, C. V. Thompson, Y. Shao-Horn, Phys. Chem. Chem. Phys. 2016, doi:10.1039/C6CP03695C.

24. Activity and stability of cobalt phosphides for hydrogen evolution upon water splitting, D.-H. Ha, B. Han, M. Risch, L. Giordano, K. P. C. Yao, P. Karayaylali, Y. Shao-Horn, Nano Energy 2016, doi: 10.1016/j.nanoen.2016.04.034.

25. Enhanced Dynamics of Hydrated tRNA on Nanodiamond Surfaces: A Combined Neutron Scattering and MD Simulation Study, Gurpreet Dhindsa, Debsindhu Bhowmik, Monojoy Goswami, Hugh ONeill, Eugene Mamontov, Bobby G. Sumpter, Liang Hong, P. Ganesh and Xiang-chiang Chu, J. Physical Chemistry B, (just accepted manuscript) (2016).

26. Grain Boundary Stability and Influence on Ionic Conductivity in a Disordered Perovskite a FirstPrinciples Investigation of Lithium Lanthanum Titanate, Kathleen Alexander, P. Ganesh, Miaofang Chi, P. R. C. Kent and Bobby G. Sumpter (accepted in MRS Communications, 2016).

27. Tunable One-Dimensional Electron Gas Carrier Densities at Oxide Nanostructured Interfaces, Houlong L. Zhuang, L. Zhang, H. Xu, P. R. C. Kent, P. Ganesh and V. R. Cooper, Nature Scientific Reports, 6, 25352 (2016).

28. Oxygen Vacancy Diffusion in Bulk SrTiO3 from Density Functional Theory Calculations, Lipeng Zhang, Bin Liu, Houlong L. Zhuang, P. R. C. Kent, Valentino R. Cooper, P. Ganesh and Haixuan Xu, Comp. Mats. Sci., 118, 309 (2016).

29. Benchmarking Density Functional Theory Predictions of Framework Structures and Properties in a Chemically Diverse Test Set of Metal Organic Frameworks, Dalar Nazarian, P. Ganesh and David S. Sholl, J. Mats. Chem. A, 3, 22432 (2015).

30. A Computational Design Workflow for Silicon Donor Qubits. T. S. Humble, M. N. Ericson, J. Jakowski, J. Huang, C. Britton, F. G. Curtis, E. F. Dumitrescu, F. A. Mohiyaddin, B. G. Sumpter, Accepted to the special issue of Nanotechnology, Aug. 23, 2016.

Jack Deslippe, Felipe H. da Jornada, Derek Vigil-Fowler, Taylor Barnes, Nathan Wichmann, Karthik Raman, Ruchira Sasanka, Steven G. Louie. âOptimizing Excited- State Electronic-Structure Codes for Intel Knights Landing: a Case Study on the BerkeleyGW Software." Accepted to be published in the IXPUG 2016 Proceedings at the International SuperComputing (ISC) Conference.

Kerfeld Cheryl

Leverenz, R.L., Sutter, M., Wilson A., Gupta, S., Thurotte, A., Bourcier de Carbon, C., Petzold, C.J., Ralston, C., Perreau, F., Kirilovsky, D., Kerfeld, C.A. (2015). A 12 ô carotenoid translocation in a photoswitch associated with cyanobacterial photoprotection. Science 348 (6242): 1463-1466.

Khain Alexander

Khanna Shiv

1. âControlling the magnetic anisotropy of Ni clusters supported on graphene flakes with topologicaol defectsâ, S. Sahoo, S. N. Khanna, and P. Engel, Appl. Phys. Lett. 107, 043102 (2015).

2. âAtom precise platinum-thiol crownsâ, A. George, K. S. Asha, A. C. Reber, S. R. Biltek, A. F. Pedicini, A. Sen, S. N. Khanna, and S. Mandal, Nanoscale 7, 19448-19452 (2015).

3. âNi9Te6(PMe3)8C60 Is a Superatomic Superalkali Superparamagnetic Cluster Assembled Material (S3-CAM)â, V. Chauhan, S. Sahoo, and S. N. Khanna, Jour. Am. Chem. Soc. 138, 1961-1921 (2016).

Kilin Dmitri

1. Jensen, Inerbaev, Kilin, Spin Unrestricted Excited State Relaxation Study of Vanadium(IV)-Doped AnataseJ. Chem. Phys. C 2016, 120, 5890â5905; DOI: 10.1021/acs.jpcc.5b12167

2. S. L. Brown, D. J. Vogel, J. B. Miller, T. M. Inerbaev, R. J. Anthony, U. R. Kortshagen, D. S. Kilin,â and E. K. Hobbie, Enhancing Silicon Nanocrystal Photoluminescence through Temperature and Microstructure, J. Phys. Chem. C 2016, 120, 18909â18916; DOI: 10.1021/acs.jpcc.6b05837

3. G. Yao, M. Berry, P. S. May, J. Wang, and D. S. Kilin, Relationship between Site Symmetry, Spin State, and Doping Concentration for Co(II) or Co(III) in ÎâNaYF4, J. Phys. Chem. C 2016, 120, 7785â7794, DOI: 10.1021/acs.jpcc.5b11496

4. A. Kryjevski, B. Gi ord, S. Kilina, D. Kilin, Theoretical Predictions on Eciency of Bi- Exciton Formation and Dissociation in Chiral Carbon Nanotubes, J. Chem. Phys. 2016 (accepted)

5. W. Sapp, R. Koodali, and D. Kilin, Charge Transfer Mechanism in Titanium-Doped Microporous Silica for Photocatalytic Water-Splitting Applications, Catalysts 2016, 6, 34; doi:10.3390/catal6030034

6. A. Erck, W. Sapp, S. Kilina, and D. Kilin, Photoinduced Charge Transfer at Interfaces of Carbon Nanotube and Lead Selenide Nanowire, J. Phys. Chem. C 2016, in print, DOI: 10.1021/acs.jpcc.6b05571

7. N. Dandu, S. Tretiak, S. Kilina, D. Kilin, Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study, Chemical Physics 2016 (in print) DOI:10.1016/j.chemphys.2016.09.003

8. S. Huang, C. Balasanthiran, S. Tretiak, J. D. Hoefelmeyer, S. V. Kilina, D. S. Kilin, Dynamics of charge at water-to-semiconductor interface: Case study of wet [0 0 1] anatase TiO2 nanowire, Chemical Physics, (in print) DOI: 10.1016/j.chemphys.2016.08.002

9. Svetlana Kilina, Patrick K. Tamukong, and Dmitri Kilin, Surface Chemistry of Semiconducting Quantum Dots: Theoretical Perspectives, Acc. Chem. Res. 2016 (in print) DOI: 10.1021/acs.accounts.6b00196

10. Khaled Rashwan, Grigoriy Sereda, and Dmitri Kilin, Adsorption patterns of caffeic acid on titania: affinity, charge transfer and sunscreen applications Mol. Phys. 2016, 114, 498-508, DOI: 10.1080/00268976.2015.1104392

11. Han, Kilin, May, Berry, Meng, Photofragmentation Pathways for GasâPhase Lanthanide Tris(isopropylcyclopentadienyl) Complexes, Organometallics 2016 (in print) Manuscript ID: om-2016- 004202.R1

12. Vogel, Kilin, First-Principles Treatment of Photoluminescence in Semiconductors, J. Phys. Chem. C, 2015, 119 (50), pp 27954â27964, DOI:10.1021/acs.jpcc.5b06434

13. Yulun Han, Qingguo Meng, Bakhtiyor Rasulev, P. Stanley May, Mary T. Berry, and Dmitri S. Kilin, Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs Experiment, J. Phys. Chem. A, 2015, 119 (44), pp 10838â10848; DOI: 10.1021/acs.jpca.5b07209

14. M. M. Hoffman, A. B. Kryjevski, A. G. Sykes & D. S. Kilin, Effect of oxidation state and coordination with Hg(II) on the electronic spectra of an anthraquinoneârhodamine sensor, Molecular Physics 2016, 114:3-4, 562-575; DOI:10.1080/00268976.2015.1132341

15. S. Jensen, D. Kilin, Cobalt-doped TiO2: a computational analysis of dopant placement and charge transfer direction on thin film anatase, Molecular Physics 2016, 114:3-4, 469-483; DOI:10.1080/00268976.2015.1094582

16. S. T. Pillai, T. Fischer, T. T. Clikeman, J. Esbenshade, C. Berdanier, H. Rohwer, M. Jastram, W. Kang, C. Balasanthiran, C. S. Spanjers, T. Inerbaev, D. S. Kilin, R. M. Rioux, and J. D. Hoefelmeitryer, Single Site Metal Ions on the Surface of TiO2 Nanorods - A Platform for Theoretical and Experimental Investigation, Chapter 4, in: In Photoinduced Processes at Surfaces and in Nanomaterials; Editor: Dmitri Kilin; ACS Symposium Series Book; American Chemical Society: Washington, DC, 2015.

Kilina Svetlana

1. C. C. Olson, S. Gangopadhyay, K. Hoang, F. Alema, S. Kilina, Konstantin Pokhodnya. Magnetic Exchange in Mn-Tetracyanoethylene Molecular Magnets with Two- and Three-Dimensional Magnetic Network; J. Phys. Chem. C. 2015, 119, 25036â25046; DOI: 10.1021/acs.jpcc.5b06313

2. S. Huang, C. Balasanthiran, J. D. Hoefelmeyer, S. Kilina, and D. S. Kilin, Dynamics of Charge at Water-to-Semiconductor Interface: Case Study of Wet [001] Anatase TiO2 Nanowire. Chem. Phys. 2016 (accepted; invited paper; special issue) http://dx.doi.org/10.1016/j.chemphys.2016.08.002

1. Svetlana Kilina,* Patrick K. Tamukong, and Dmitri Kilin, Surface Chemistry of Semiconducting Quantum Dots: Theoretical Perspectives, Acc. Chem. Res. 2016 (in print), DOI: 10.1021/acs.accounts.6b00196

2. Naveen Dandu, Sergei Tretiak, Svetlana Kilina, Dmitri Kilin, Through space and through bridge channels of charge transfer at p-n nano-junctions: a DFT study, Chemical Physics 2016 (in print) DOI: 10.1016/j.chemphys.2016.09.003

Kim Jin-Soo

V. Svidzinski, J.S. Kim, J. A. Spencer, L. Zhao, S. Galkin, and E. G. Evstatiev, "Hot plasma dielectric response to radio-frequency fields in inhomogeneous magnetic field", Manuscript submitted to Physics of Plasmas and under review.

King Jacob

"The impact of collisionality, FLR, and parallel closure effects on instabilities in the tokamak pedestal: Numerical studies with the NIMROD code" Jacob R King, Scott Kruger, Alexei Pankin, Philip Snyder Physics of Plasmas 2016-06 DOI: 10.1063/1.4954302 URL: http://scitation.aip.org/content/aip/journal/pop/23/6/10.1063/1.4954302

"NIMROD modeling of quiescent H-mode: reconstruction considerations and saturation mechanism" Jacob R King, Keith Burrell, Andrea Garofalo, Richard Groebner, Scott Kruger, Alexei Pankin, Philip Snyder Accepted: 05 May 2016 http://iopscience.iop.org/journal/0029-5515/page/forthcomingArticles

Kioupakis Emmanouil

D. Bayerl, S.M. Islan, C.M. Jones, V. Protasenko, D. Jena, E. Kioupakis, Deep ultraviolet emission from ultra-thin GaN/AlN heterostructures (under review)

N. Senabulya, N. Feldberg, R. A. Makin, Y. Yang, G. Shi, C. M. Jones, E. Kioupakis, J. Mathis, R. Clarke, and S. M. Durbin, Stabilization of Orthorhombic Phase in Single-Crystal ZnSnN2 Films, AIP Advances 6, 075019 (2016).

J. Lee, C. Du, K. Sun, E. Kioupakis, and W. D. Lu, Tuning ionic transport in memristive devices by graphene with engineered nanopores, ACS Nano 10, 3571 (2016).

M. K. L. Man, S. Deckoff-Jones, A. Winchester, G. Shi, G. Aditya, S. Kar, E. Kioupakis, S. Talapatra, and K. M. Dani, Protecting the properties of monolayer MoS2 on silicon based substrates with an atomically thin buffer, Scientific Reports 6, 20890 (2016).

K. Chung, A. McAllister, D. Bilby, B.-G. Kim, M. S. Kwon, D. Lee, E. Kioupakis, and J. Kim, Designing interchain and intrachain properties of conjugated polymers for latent optical information encoding, Chemical Science 6, 6980-6985 (2015).

G. Shi and E. Kioupakis, Anisotropic spin transport and strong visible-light absorbance in few- layer SnSe and GeSe, Nano Letters 15, 6926 (2015).

J. R. Jokisaari, D. Bayerl, K. Zhang, L. Xie, Y. Nie, D. G. Schlom, E. Kioupakis, G. W. Graham, and X. Pan, TiO2(B) epitaxial thin films grown on SrTiO3-buffered Si substrates analyzed by polarization-dependent Raman spectroscopy and first-principles calculations, Chemistry of Materials 27 (23), 7896â7902 (2015).

Klein Richard

Rosen, A., Krumholz, M. R., Klein, R. I., & McKee, C. F. 2016, MNRAS, in press Rosen, A., Krumholz, M. R., Oishi, M., Lee, J., & Klein, R. I. 2016, J. of Comp. Phys., in press

Ko Hsinyu

[1]A. Ambrosetti, N. Ferri, R. A. DiStasio Jr., and A. Tkatchenko, Science 351, 1171 (2016).

[2] A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, R. A. DiStasio Jr, A. Dzyabchenko, B. P. van Eijck, D. M. Elking, J. A. can den Ende, J. C. Facelli, M. B. Ferraro, L. Fusti-Molnar, C.-A. Gatsiou, T. S. Gee, R. de Gelder, L. M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D. W. M. Hofmann, J. Hoja, R. K. Hylton, L. Iuzzolino, W. Jankiewicz, D. T. de Jong, J. Kendrick, N. J. J. de Klerk, H.-Y. Ko, L. N. Kuleshova, X. Li, S. Lohani, F. J. J. Leusen, A. M. Lund, J. Lv, Y. Ma, N. Marom, A. E. Masunov, P. McCabe, D. P. McMahon, H. Meekes, M. P. Metz, A. J. Misquitta, S. Mohamed, B. Monserrat, R. J. Needs, M. A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A. R. Oganov, A. M. Orendt, G. I. Pagola, C. C. Pantelides, C. J. Pickard, R. Podeszwa, L. S. Price, S. L. Price, A. Pulido, M. G. Read, K. Reuter, E. Schneider, C. Schober, G. P. Shields, P. Singh, I. J. Sugden, K. Szaleqicz, C. R. Taylor, A. Tkatchenko, M. E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R. E. Watson, G. A. de Wijs, J. Yang, Q. Zhu, and C. R. Groom, Acta Crystallographica Section B 1 (2016).

Kolb Brian

1) B. Kolb and H. Guo, Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study, J. Chem. Phys. 145, 011102 (2016)

2) B. Kolb, B. Zhao, Jun Li, B. Jiang, and H. Guo, Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks, J. Chem. Phys. 144, 224103 (2016)

Kolomensky Yury

C. Alduino et al. (CUORE Collaboration). CUORE-0 detector: design, construction and operation. Journal of Instrumentation 11, P07009 (2016).

Kolpak Alexie

[1] L. C. Lentz, B. Kolb, and A. M. Kolpak, âControl of valence and conduction band energies in layered transition metal phosphates via surface functionalization,â Phys. Chem. Chem. Phys. 18, 14122 (2016).

[2] X. Rong, J. Parolin, and A. M. Kolpak, âA Fundamental Relationship between Reaction Mechanism and Stability in Metal Oxide Catalysts for Oxygen Evolution,â ACS Catalysis 6, 1153, (2016).

[3] T. J. Mefford, X. Rong, A. M. Abakumov, W. G. Hardin, S. Dai, A. M. Kolpak, K. P. Johnston, and K. J. Stevenson, âWater electrolysis on La1-xSrxCoO3-δ perovskite electrocatalysts,â Nat. Commun. 7, 11053 (2016).

[4] J. S. Elias, N. Artrith, M. Bugnet, L. Giordano, G. A. Botton, A. M. Kolpak, and Y. Shao-Horn, âElucidating the Nature of the Active Phase in Copper/Ceria Catalysts for CO Oxidation,â ACS Catal. 6, 1675 (2016).

[5] B. Alawode and A. M. Kolpak, âPbTiO3(001) Capped with ZnO(112Ì0): An Ab Initio Study of Effect of Substrate Polarization on Interface Composition and CO2 Dissociation,â ACS Catal. 7, 1310 (2016).

Koniges Alice

"OpenMP Parallelization and Optimization of Graph-based Machine Learning Algorithm," Zhaoyi Meng, Alice Koniges, Yun (Helen) He, Samuel Williams, Thorsten Kurth, Brandon Cook, Jack Deslippe, and Andrea L. Bertozzi, accepted IWOMP2016, Nara Japan (2016)

Kotamarthi V. Rao

Humidity bias and effect on simulated aerosol optical properties during the Ganges Valley Experiment, Special Section: RAWEX-GVAX, Current Science, July 2016, 111 (01), 2016

Feng, Y., V. R. Kotamarthi, R. Coulter, C. Zhao, and M. Cadeddu, Radiative and Thermodynamic Responses to Aerosol Extinction Profiles during the Pre-monsoon Month over South Asia, Atmos. Chem. Phys., 16, 1â18, doi:10.5194/acp-16-1-2016.

Wang, J., F. N. U. Swati, M. L. Stein, and V. R. Kotamarthi, 2015: Model performance in spatiotemporal patterns of precipitation: New methods for identifying value added by a regional climate model, J. Geophys. Res. Atmos., 120, 1239â1259, doi:10.1002/2014JD022434

Wang, J., and V. R. Kotamarthi, 2015: High-resolution dynamically downscaled projections of precipitation in the mid and late 21st century over North America. Accepted by Earthâs Future Journal of AGU. doi:10.1002/2015EF000304

Wang, J., Y. Han, M. Stein, and V. R. Kotamarthi, 2015: evaluation of dynamical downscaled extreme temperature using an improved generalized extreme value (GEV) model. Climate Dynamics, 10.1007/s00382- 016-3000-3, 2016

Kritz Arnold

A Y Pankin, T Rafiq, A H Kritz, G Y Park, C S Chang, D Brunner, R J Groebner, J W Hughes, B LaBombard, J L Terry, and S Ku, Kinetic modeling of divertor heat load fluxes in the Alcator C-Mod and DIII-D tokamaks, Phys. Plasmas 22, 092511 (2015).

A Pankin, J Hughes, M Greenwald, A Kritz and T Rafiq, Anomalous transport in the H-mode pedestal of Alcator C-Mod discharges, Journal of Nuclear Fusion, in press (2016)

Kronik Leeor

T. Rangel, K. Berland, S. Sharifzadeh, F. Altvater, K. Lee, P. Hyldgaard, L. Kronik, and J. B. Neaton, âStructural and excited-state properties of oligoacene crystals from first principlesâ, Phys. Rev. B 93, 115206 (2016).

L. Kronik and J. B. Neaton, âExcited State Properties of Molecular Solids from First Principlesâ, Annual Reviews Phys. Chem. 67, 587 (2016).

Kumar Neeraj

(1) Hulley, E. B.; Kumar, N.; Raugei, S.; Bullock, R. M. ACS Catalysis 2015, 5, 6838.

(2) Cornish, A. J.; Ginovska, B.; Thelen, A.; da Silva, J. C. S.; Soares, T. A.; Raugei, S.; Dupuis, M.; Shaw, W. J.; Hegg, E. L. Biochemistry 2016, 55, 3165.

(3) Wongnate, T.; Sliwa, D.; Ginovska, B.; Smith, D.; Wolf, M. W.; Lehnert, N.; Raugei, S.; Ragsdale, S. W. Science 2016, 352, 953.

(4) Mock, M. T.; Pierpont, A. W.; Egbert, J. D.; OâHagan, M.; Chen, S.; Bullock, R. M.; Dougherty, W. G.; Kassel, W. S.; Rousseau, R. Inorg. Chem. 2015, 54, 4827.

Landman Uzi

1. C. Yannouleas, I. Romanivsky, U. Landman, âInterplay of relativistic and nonrelativistic transport in atomically precise segmented graphene nanoribbonsâ, Nature/Scientific Reports (January 20, 2015).

2. C. Yannouleas, I. Romanivsky, U. Landman, âTransport, Aharonov-Bohm, and topological effects in graphene molecular junctions and graphene nanoringsâ, J. Phys. Chem. 119, 11131-11142 9 (2015).

3. S.M. Lang, I. Fleischer, T.M. Bernhardt, R.N. Barnett and U. Landman, âWater Splitting via Oxo-Bridge Hydroxylation and 18O-Exchange in Free Tetra- Manganese Oxide Clusters" J. Phys. Chem. C 119, 10881-10887 (2015).

4. S. M. Lang, I. Fleischer, T. M. Bernhardt, R.N. Barnett,] and U. Landman, 4. âLow Temperature CO Oxidation Catalyzed by Free Palladium Clusters: Similarities and differences to Pd Surfaces and Supported Particlesâ, ACS Catal. 5, 2275 (2015).

5. B. Conn, A. Desireddy, A. Atnagulov, S. Wickramasinghe, B. Bhattarai, B. Yoon, R.N. Barnett, Y. Abdollahian Y. W. Kim, W. P. Griffith, S.R. J. Oliver, U. Landman, and T. P. Bigioni, 5. âM4Ag44p-MBA30 Molecular Nanoparticlesâ, J. Phys. Chem. C 119, 11238-11249 (2015).

Langston Michael

R. D. Hagan, M. A. Langston and K. Wang, âLower Bounds on Paraclique Density,â Discrete Applied Mathematics 204 (2016), 208-212.

J. A. Bubier, T. Wilcox, J. J. Jay, M. A. Langston, E. J. Baker and E. J. Chesler, âCross-Species Integrative Functional Genomics Reveals a Role for Pafah1b1 in Altered Response to Alcohol,â Frontiers in Behavioral Neuroscience 10 (2016), DOI: 10.3389/fnbeh.2016.00001.

K. Wang, C. A. Phillips, A. M. Saxton and M. A. Langston, âEntropyExplorer: An R Package for Computing and Comparing Differential Shannon Entropy, Differential Coefficient of Variation and Differential Expression,â BMC Research Notes 8 (2015), DOI: 10.1186/s13104-015-1786-4.

E. J. Baker, J. A. Bubier, T. Reynolds, M. A. Langston and E. J. Chesler, âGeneWeaver: Data Driven Alignment of Cross-Species Genomics in Biology and Disease,â Nucleic Acids Research 44 (2016), D555âD559.

R. S. Clark, S. T. Pellom, B. Booker, A. Ramesh, T. Zhang, A. Shanker, M. Maguire, P. D. Juarez, P. Matthews-Juarez, M. A. Langston, M. Y. Lichtveld and D. B. Hood, âValidation of Research Trajectory 1 of an Exposome Framework: Exposure to Benzo(a)pyrene Confers Enhanced Susceptibility to Bacterial Infection,â Environmental Research 146 (2016), 173â184.

Lao Ka Un

A. Bankura, B. Santra, R. A. DiStasio Jr., C. W. Swartz, M. L. Klein, and X. Wu, âA Systematic Study of Chloride Ion Solvation in Water Using van der Waals Inclusive Hybrid Density Functional Theoryâ, Mol. Phys. (Jean-Pierre Hansen Special Issue) 113, 2842 (2015).

B. Santra, R. A. DiStasio Jr., F. Martelli, and R. Car, âLocal Structure Analysis in Ab Initio Liquid Waterâ, Mol. Phys. (Jean-Pierre Hansen Special Issue) 113, 2829 (2015).

Lapenta Giovanni

Lapenta, G., et al. "Where should MMS look for electron diffusion regions?." Journal of Physics: Conference Series. Vol. 719. No. 1. IOP Publishing, 2016. Lapenta, Giovanni, et al. "Secondary reconnection sites in reconnection-generated flux ropes and reconnection fronts." Nature Physics 11.8 (2015): 690-695.

Innocenti, M., Norgren, C., Newman, D. L., Goldman, M. V., Markidis, S., and Lapenta, G. (2016). Study of electric and magnetic field fluctuations from lower hybrid drift instability waves in the terrestrial magnetotail with the fully kinetic, semi- implicit, adaptive multi level multi domain method. Physics of Plasmas, 23:052902.

Lapenta, Giovanni, et al. "Energy exchanges in reconnection outflows." arXiv preprint arXiv:1607.00535 (2016). Accepted for publication on Plasma Physics and Controlled Fusion.

Law Chung

G.L. Vaghjiani, H. Sun, S.D. Chambreau, A. Schenk, and C.K. Law, "Experimental and Theoretical Investigations of the Radical-Radical Reaction: N2H3 + NO2", J. Phys. Chem. A, submitted.

Le Duy

1. I. Tanabe, M. Gomez, W.C. Coley, D. Le, E.M. Echeverria, G. Stecklein, V. Kandyba, S.K. Balijepalli, V. Klee, A.E. Nguyen, E. Preciado, I.H. Lu, S. Bobek, D. Barroso, D. Martinez-Ta, A. Barinov, T.S. Rahman, P.A. Dowben, P.A. Crowell, and L. Bartels, "Band structure characterization of WS2 grown by chemical vapor deposition," Appl. Phys. Lett. 108, 252103 (2016). http://dx.doi.org/10.1063/1.4954278

2. I. Tanabe, T. Komesu, D. Le, T.B. Rawal, E.F. Schwier, M. Zheng, Y. Kojima, H. Iwasawa, K. Shimada, T.S. Rahman, and P.A. Dowben, "The symmetry- resolved electronic structure of 2H-WSe2(0001)," J. Phys.: Condens. Matter 28, 345503 (2016). http://dx.doi.org/10.1088/0953-8984/28/34/345503

Lee Frank

1) Monte Carlo calculations of the finite density Thirring model By Andrei Alexandru, Gokce Basar, Paulo F. Bedaque, Gregory W. Ridgway, Neill C. Warrington. arXiv:1609.01730 [hep-lat].

2) Finite volume effects on the electric polarizability of neutral hadrons in lattice QCD By M. Lujan, A. Alexandru, W. Freeman, F.X. Lee. Phys. Rev. D (in press); arXiv:1606.07928 [hep-lat].

3) Strange Quark Magnetic Moment of the Nucleon at Physical Point By Raza Sabbir Sufian, Yi-Bo Yang, Andrei Alexandru, Terrence Draper, Keh-Fei Liu, Jian Liang. arXiv:1606.07075 [hep-ph].

4) Study of symmetry breaking in a relativistic Bose gas using the contraction algorithm By Andrei Alexandru, Gokce Basar, Paulo Bedaque, Gregory W. Ridgway, Neill C. Warrington. arXiv:1606.02742 [hep-lat]. 10.1103/PhysRevD.94.045017. Phys.Rev. D94 (2016) no.4, 045017.

5) Monte Carlo Study of Real Time Dynamics on the Lattice By Andrei Alexandru, Gokce Basar, Paulo F. Bedaque, Sohan Vartak, Neill C. Warrington. arXiv:1605.08040 [hep-lat]. 10.1103/PhysRevLett.117.081602. Phys.Rev.Lett. 117 (2016) no.8, 081602.

6) Two-flavor Simulations of the $\rho(770)$ and the Role of the $K\bar K$ Channel By B. Hu, R. Molina, M. Döring, A. Alexandru. Phys. Rev. Lett. (in press). arXiv:1605.04823 [hep-lat].

7) Rho resonance parameters from lattice QCD By Dehua Guo, Andrei Alexandru, Raquel Molina, Michael Döring. arXiv:1605.03993 [hep-lat]. 10.1103/PhysRevD.94.034501. Phys.Rev. D94 (2016) no.3, 034501.

8) Fast estimator of Jacobians in the Monte Carlo integration on Lefschetz thimbles By Andrei Alexandru, Gokce Basar, Paulo F. Bedaque, Gregory W. Ridgway, Neill C. Warrington. arXiv:1604.00956 [hep-lat]. 10.1103/PhysRevD.93.094514. Phys.Rev. D93 (2016) no.9, 094514.

9) Glue Spin of the Proton By xQCD Collaboration (Yi-Bo Yang et al.). arXiv:1603.05256 [hep-ph]. PoS LATTICE2015 (2016) 129.

10) Sign problem and Monte Carlo calculations beyond Lefschetz thimbles By Andrei Alexandru, Gokce Basar, Paulo F. Bedaque, Gregory W. Ridgway, Neill C. Warrington. arXiv:1512.08764 [hep-lat]. 10.1007/JHEP05(2016)053. JHEP 1605 (2016) 053.

11) Classifying the Phases of Gauge Theories by Spectral Density of Probing Chiral Quarks By Ivan Horváth, Andrei Alexandru. arXiv:1511.09370 [hep-lat]. PoS LATTICE2015 (2016) 314.

12) $\pi$N and strangeness sigma terms at the physical point with chiral fermions By Yi-Bo Yang, Andrei Alexandru, Terrence Draper, Jian Liang, Keh-Fei Liu. arXiv:1511.09089 [hep-lat]. 10.1103/PhysRevD.94.054503. Phys.Rev. D94 (2016) no.5, 054503.

13) Resonance Parameters for the rho-meson from Lattice QCD By Dehua Guo, Andrei Alexandru. arXiv:1511.06334 [hep-lat]. PoS LATTICE2015 (2016) 073.

14) Strange and Charm Quark Spins from Anomalous Ward Identity By Ming Gong, Yi-Bo Yang, Andrei Alexandru, Terrence Draper, Keh-Fei Liu. arXiv:1511.03671 [hep-ph].

15) Monte Carlo algorithm for simulating fermions on Lefschetz thimbles By Andrei Alexandru, Gökçe Basar, Paulo Bedaque. arXiv:1510.03258 [hep-lat]. 10.1103/PhysRevD.93.014504. Phys.Rev. D93 (2016) no.1, 014504.

Lee T.S.Harry

Dynamical coupled-channels model of Kp reactions. II. Extraction of Lambda and Sigma hyperon resonances H. Kamano, S.X. Nakamura, T. -S. H. Lee, T. Sato Phys.Rev. C92 (2015) 025205

Isospin decomposition of gamma N - N* transitions within a dynamical coupled-channels model H. Kamano, S.X. Nakamura, T.S.H. Lee, T. Sato Phys.Rev. C94 (2016) 015201

Towards establishing low-lying Lambda and Sigma hyperon resonances with K+d -> pi+Y+ N reaction H. Kamano, T. -S. H. Lee Submitted to Phys. Rev. C, August, 2016, e-Print: arXiv:1608.03470

Finite-volume Hamiltonian method for pi-pi scattering in lattice QCD Jia-Jun Wu, T. -S. Harry Lee, Derek B. Leinweber, A.W. Thomas, Ross D. Young JPS Conf.Proc. 10 (2016) 062002

From Extraction of Nucleon Resonances to LQCD T. -S. H. Lee, Jia-jun Wu, Hiroyuki Kamano To appear in Few-Body Systems, Dec., 2016, e-Print: arXiv:1602.01169

Lee Wei-li

Identification of new turbulence contributions to plasma transport and confinement in spherical tokamak regimeâ, W. X. Wang, S. Ethier, Y. Ren, S. Kaye, J. Chen, E. Startsev, and Z. Lu, Phys. Plasmas 22, 102509 (2015).

Distinct turbulence sources and confinement features in spherical tokamak plasma regimeâ, W. X. Wang, S. Ethier, Y. Ren, S. Kaye, J. Chen, E. Startsev, and Z. Lu, Nucl. Fusion 55, 122001 (2015).

Fast response of electron-scale turbulence to auxiliary heating cessation in National Spherical Torus Experimentâ, Y. Ren, W.X. Wang, B. P. LeBlanc, W. Guttenfelder, S. M. Kaye, S. Ethier, E. Mazzucato, K.C. Lee, C. W. Domier, R. Bell, D. R. Smith, and H. Yuh, Phys. Plasmas 22, 110701 (2015).

AB flow velocity deduced from the poloidal motion of fluctuation patterns in neutral beam injected L-mode plasmas on KSTARâ, W. Lee, J. Leem, G. S. Yun, H. K. Park, S. H. Ko, M. J. Choi, W. X. Wang, R. V. Budny, S. Ethier, Y. S. Park, N. C. Luhmann Jr., C. W. Domier, K. D. Lee, W. H. Ko, K. W. Kim and KSTAR Team Phys. Plasmas 23, 052510 (2016).

Ion gyroscale fluctuation measurement with microwave imaging reflectometer on KSTARâ Woochang Lee, JUNE-EOK LEEM, Gunsu Yun, Hyeon Park, Sehoon Ko, Weixing Wang, Budny Robert, Neville Luhmann, and Kang-wook Kim Review of Scientific Instruments, to be published. "Understanding and predicting profile structure and parametric scaling of intrinsic rotation", W. X. Wang et al., submitted the 26th IAEA Fusion Energy Conference, Kyoto, Japan Oct. 17-22. 2016.

Validation of Theoretical Models of Intrinsic Torque in DIII-D and Projection to ITER by Dimensionless Scalingâ, B. A. Grierson et al., submitted the 26th IAEA Fusion Energy Conference, Kyoto, Japan Oct. 17-22. 2016.

Main-ion intrinsic toroidal rotation profile driven by residual stress torque from ion temperature gradient turbulence in the DIII-D tokamakâ, B. A. Grierson, W. X. Wang, S. Ethier et al., submitted to Phys. Rev. Lett. Franz Sauer, Yubo Zhang, Weixing Wang, Stephane Ethier, and Kwan-Liu Ma, âVisualization Techniques for Studying Large-Scale Flow Fields from Fusion Simulationsâ, Computing in Science & Engineering, Vol. 18, No. 2, p. 68, March/April 2016.

Understanding and predicting profile structure and parametric scaling of intrinsic rotationâ, W. X. Wang, invited talk, the Joint Meeting of the 10th West Lake International Symposium on Magnetic Fusion and the 12th Asia Pacific Plasma Theory Conference, May 9-13, 2016, Hangzhou, China

Leng Yongsheng

1. Xiang, Y., Xu, R.G., and Leng, Y. S., "Molecular Dynamics Simulations on a Poly(ethylene glycol) Grafted Polyamide Membrane and Its Interactions with a Calcium Alginates Gel," Langmuir, 32, 4424-4433 (2016)

2. Xu, R. G. and Leng, Y. S., "Contact Stiffness and Damping of Liquid Films in Dynamic Atomic Force Microscope," J. Chem. Phys., 144, 154702 (2016)

3. Rao, Q. and Leng, Y. S., "Molecular Understanding of CO2 and H2O in a Montmorillonite Clay Interlayer under CO2 Geological Sequestration Conditions," J. Phys. Chem. C . 120, 2642-2654 (2016)

4. Wang, H. C. and Leng, Y. S., " Gold/Benzenedithiolate/Gold Molecular Junction: A Driven Dynamics Simulation on Structural Evolution and Breaking Force under Pulling," J. Phys. Chem. C, 119, 15216 (2015)

Lester William

"Quantum Monte Carlo Study of the Reactions of CH with Acrolein: Major and Minor Channels" Pakhira,S.; Singh, R.I.; Olatunji-Ojo, O.; Frenklach, M.; Lester, W.A.Jr. Journal of Physical Chemistry A. 120, 3602â3612, 2016.

Diversity in the Scientific Community. ACS Book (In Press). Editors: Donna Nelson and H.M. Chang. 2016

Leung Lai-Yung Ruby

Hu, Z., C. Zhao, J. Huang, L.R. Leung, Y. Qian, H. Yu, L. Huang, O.V. Kalashnikova. 2016. âTrans-pacific Transport and Evolution of Aerosols: Evaluation of WRF-Chem Simulations with Multiple Observations.â Geosci. Model Dev., 9, 1725-1746, doi:10.5194/gmd-9-1725-2016.

Li Jun

L. Hao, J. Li, W. Liu, et al., Simulation of stimulated Brillouin scattering and stimulated Raman scattering in shock ignition. Physics of Plasmas 23, 042702(2016). DOI: http://dx.doi.org/10.1063/1.4945647

R. Yan, C. Ren, J. Li, et al., Generating energetic electrons through staged acceleration in the two-plasmon-decay instability in inertial confinement fusion. Physical Review Letters 108, 175002(2012). DOI: 10.1103/PhysRevLett.108.175002

Li Xiaoye (Sherry)

P. Ghysels, X.S. Li, F.-H Rouet, S. Williams, and A. Nopov, "An efficient multi-core implementation of a novel HSS-structured multifrontal solver using randomized sampling", SISC Special Issue on CSE 2015. (To appear)

O. Marques, A. Druinsky, X. S. Li, A. T. Barker, P. Vassilevski, D. Kalchev, "Tuning the Coarse Space Construction in a Spectral AMG Solver'', International Conference on Computational Science, ICCS 2016, 6-8 June 2016, San Diego, California, USA. Procedia Computer Science (2016), Vol. 80, pp. 212-221.

Li Yan

Insights into Ionic Transport and Structural Changes in Magnetite during MultipleâElectron Transfer Reactions, W Zhang, DC Bock, CJ Pelliccione, Y Li, L Wu, Y Zhu et al, Advanced Energy Materials, 2016

Signature of a polyamorphic transition in the THz spectrum of vitreous GeO2 A Cunsolo, Y Li, CN Kodituwakku, S Wang et al, Sci Rep. 2015; 5: 14996

Ligeti Zoltan

Drell-Yan production at NNLLâ+NNLO matched to parton showers Simone Alioli (CERN), Christian W. Bauer (LBNL), Calvin Berggren (Texas Lutheran U.), Frank J. Tackmann (DESY), Jonathan R. Walsh (UC Berkeley) Published in Phys.Rev. D92 (2015) no.9, 094020 DOI: 10.1103/PhysRevD.92.094020 e-Print: https://arxiv.org/abs/1508.01475

Limmer David

Uralcan, B., Aksay, I. A., Debenedetti, P. G., & Limmer, D. T. (2016). Concentration Fluctuations and Capacitive Response in Dense Ionic Solutions. The journal of physical chemistry letters.

Limmer, David T. "Interfacial ordering and accompanying divergent capacitance at ionic liquid- metal interfaces." Physical review letters 115.25 (2015): 256102.

Lin Guang

G. Karagiannis, B. Konomi, F. Liang, G. Lin, Parallel Interactive Stochastic Approximation Annealing for Global Optimization, Journal of Computational and Graphical Statics, 1-19, doi:10.1007/s11222-016-9663-0, 2016.

W. Guo, G. Lin*, A. J. Christlieb, J. Qiu, An adaptive WENO collocation method for differential equations with random coefficients, Mathematics, 4(2), 29; doi:10.3390/math4020029, 2016.

Konomi, B., G. Karagiannis, K. Lai, G. Lin, Bayesian treed Calibration: an application to Carbon capture with AX sorbent, Journal of American Statistical Association, ISSN: 0162-1459 (Print) 1537-274X (Online), 2016. DOI: 10.1080/01621459.2016.1190279

Q. Liao, G. Lin*, Reduced basis ANOVA method for partial differential equation with high-dimensional random inputs, Journal of Computational Physics, 317: 148-164, 2016.

Z. Zhang, X. Yang, G. Lin*, POD-based constrained sensor placement and field reconstruction from noisy wind measurement, Mathematics, 4, 26; doi:10.3390/math4020026, 2016.

I. Bright, G. Lin, N. Kutz, Classification of Spatio-temporal Data via Asynchronous sparse sampling: Application to flow around a cylinder, SIAM Multiscale modeling and simulation, in press, 2016.

H. Wang, G. Lin, J. Li, Gaussian process surrogates for failure detection: a Bayesian experimental design approach, Journal of Computational Physics, 313: 247-259, 2016.

Lin Hai

Duster, A.; Garza, C.; Lin, H. âAdaptive Partitioning QM/MM Dynamics Simulations for Substrate Uptake, Product Release, and Solvent Exchange.â In Methods in Enzymology, Voth, G. A., Ed.; Academic Press: 2016; Vol. 577, pp 341-357.

Lin Huey-Wen

âNucleon Helicity and Transversity Parton Distributions from Lattice QCD â, Jiunn- Wei Chen, Saul D. Cohen, Xiangdong Ji, Huey-Wen Lin, Jian-Hui Zhang, published in Frontier Article by Nuclear Physics B, 2016

Lin Lin

A. S. Banerjee, L. Lin, W. Hu, C. Yang, J. E. Pask, Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large- scale electronic structure calculations, arXiv:1606.0341

M. Jacquelin,

L. Lin, W. Jia, Y. Zhao and C. Yang, A left-looking selected inversion algorithm and task parallelism on shared memory systems, arXiv:1604.02528

L. Lin, Adaptively compressed exchange operator, J. Chem. Theory Comput. 12, 2242, 2016

W. Hu, L. Lin, C. Yang, J. Dai and J. Yang, Edge-modified phosphorene nanoflake heterojunctions as highly efficient solar cells, Nano Lett. 16 1675, 2016

Lin Ming-Chieh

M. C. Lin and C. D. Zhou, "Accurate Determination of Surface Electric Fields for 2D Conformal Finite Difference Time Domain Simulations", PIERS 2015. M. C. Lin, "An improved form of Bessel functions for accurately simulating higher order modes in a cylindrical waveguide", PIERS 2015.

Lin Zhihong

0. C. S. Collins, W. W. Heidbrink, M. E. Austin, G. J. Kramer, D. C. Pace, C. C. Petty, L. Stagner, M. A. Van Zeeland, R. B. White, Y. B. Zhu, YB, âObservation of Critical-Gradient Behavior in Alfven-Eigenmode-Induced Fast-Ion Transportâ, Phys. Rev. Lett. 111, 095001 (2016).

1. H. Sheng and R. E. Waltz, âKinetic transport simulation of energetic particlesâ, Nuclear Fusion 56, 056004 (2016).

2. C. R. Cook, C. C. Hegna, J. K. Anderson, K. J. McCollam, J. Boguski, R. Feng, J. J. Koliner, D. A. Spong, S. P. Hirshman, âIdentification of island- induced Alfven eigenmodes in a reversed field pinchâ, Plasma Phys. Control. Fusion 58, 054004 (2016).

3. G. J. Kramer, A. Bortolon, N. M. Ferraro, D. A. Spong, N. A. Crocker, D. S. Darrow, E. D. Fredrickson, S. Kubota, J. K. Park, M. Podesta, W. W. Heidbrink, âMitigation of Alfvenic activity by 3D magnetic perturbations on NSTXâ, Plasma Phys. Control. Fusion 58, 085003 (2016).

4. H. Rizvi, C. M. Ryu, and Z. Lin, âMultiple toroidal Alfven eigenmodes with a single toroidal mode number in KSTAR plasmasâ, Nuclear Fusion 56, 112016 (2016).

5. M. A. Van Zeeland, W. W. Heidbrink, S. E.Sharapov, D. Spong, A. Cappa, X. Chen, C. Collins, M. Garcia-Munoz, N. N. Gorelenkov, G. Kramer, P. Lauber, Z. Lin, C. Petty, âElectron Cyclotron Heating Can Drastically Alter Reversed Shear Alfvén Eigenmode Activity in DIII-D Through Finite Pressure Effectsâ, Nuclear Fusion 56, 112007 (2016).

6. Junyi Cheng, Wenlu Zhang, Zhihong Lin, Ihor Holod, Ding Li, Yang Chen, and Jintao Cao, âGyrokinetic particle simulation of fast-electron driven beta- induced Alfven eigenmodesâ, Phys. Plasmas 23, 052504 (2016).

7. H. S. Zhang, Y. Q. Liu, Z. Lin, and W. L. Zhang, âGyrokinetic particle simulation of beta-induced Alfven-acoustic eigenmodesâ, Phys. Plasmas 23, 042510 (2016).

8. Dongjian Liu, Jian Bao, Tao Han, Jiaqi Wang, Zhihong Lin, âVerification of Gyrokinetic Particle Simulation of Current-driven Instability in Fusion Plasmas. III. Collisionless Tearing Modeâ, Phys. Plasmas 23, 022502 (2016).

9. Y. Xiao, I. Holod, Z. X. Wang, Z. Lin, T. G. Zhang, âGyrokinetic particle simulation of microturbulence for general magnetic geometry and experimental profilesâ, Phys. Plasmas 22, 022516 (2015).

10. Z. X. Wang, Z. Lin, W. J. Deng, I. Holod, W. W. Heidbrink, Y. Xiao, H. S. Zhang, W. L. Zhang, M. A. Van Zeeland, â Properties of Toroidal Alfven Eigenmode in DIII-D Plasmaâ,Phys. Plasmas 22, 022509 (2015).

11. C. T. Holcomb, W. W. Heidbrink, J. R. Ferron, M. A. Van Zeeland, A. M. Garofalo, W. M. Solomon, X. Gong, D. Mueller, B. Grierson, E. M. Bass, C. Collins, J. M. Park, K. Kim, T. C. Luce, F. Turco, D. C. Pace, Q. Ren and M. Podesta âFast-ion transport in qmin>2, high- Î steady-state scenarios on DIII-Dâ Phys. of Plasmas 22, 055904 (2015).

12. D.A. Spong, â3D toroidal testing the boundaries of symmetry breakingâ, Phys. Plasmas 22, 055602 (2015).

13. R.E. Waltz, E.M.Bass, W.W. Heidbrink, and M.A. VanZeeland âDevelopment and validation of a critical gradient energetic particle driven Alfven eigenmode transport model for DIII-D tilted neutral beam experimentsâ, Nucl. Fusion 55, 123012 (2015).

14. He Sheng and R.E. Waltz, âKinetic transport simulation of energetic particlesâ, submitted to Nucl. Fusion (2015).

15. F. Zonca, L. Chen, S. Briguglio, G. Fogaccia, G. Vlad and X. Wang, Nonlinear dynamics of phase space zonal structures and energetic particle physics in fusion plasmas, New J. Phys. 17, 013052 (2015).

16. F. Zonca, L. Chen, S. Briguglio, G. Fogaccia, A. V. Milovanov, Z. Qiu, G. Vlad and X. Wang, Energetic particles and multi-scale dynamics in fusion plasmas, Plasma Phys. Control. Fusion 57, 014024 (2015).

Lindsay Lucas

(1) L. Lindsay and D. Parker, âCalculated transport properties of CdO: thermal conductivity and thermoelectric power factor,â Physical Review B 92, 144301 (2015).

(2) Y. D. Kuang, L. Lindsay, S. Q. Shi, and G. P. Zhen, âTensile strains give rise to strong size effects for thermal conductivities of silicene, germanene and stanene,â Nanoscale 8, 3760 (2016).

(3) Y. Kuang, L. Lindsay, S. Shi, X. Wang, and B. Huang, âThermal conductivity of graphene mediated by strain and size,â International Journal of Heat and Mass Transfer 101, 772 (2016).

(4) S. Mukhopadhyay, L. Lindsay and D. S. Parker, âOptic phonon bandwidth and lattice thermal conductivity: the case of Li2X (X=O, S, Se, Te),â Physical Review B 93, 224301 (2016).

(5) L. Lindsay, âFirst principles thermal transport,â invited topical review accepted for publication in Nanoscale and Microscale Thermophysical Engineering.

Liu Adrian

Liu, A., Pritchard, J.R., Allison, R., Parsons, A.R., Seljak, U., Sherwin, B.D., Eliminating the optical depth nuisance from the CMB with 21 cm cosmology, Phys. Rev. D 93, 043013

Liu, A., Parsons, A.R., Constraining cosmology and ionization history with combined 21 cm power spectrum and global signal measurements, MNRAS 457, 1864

Liu Bin

1. Tang, J., Liu, B. "Reactivity of Hematite (α-Fe2O3) (0001) Surface for Methane Oxidation: A GGA + U Study ", Journal of Physical Chemistry C, 2016, 120, 12, 6642-6650.

2. Zeng, F., Tenn, W.J. III, Aki, A.N.V.K., Xu, J., Liu, Bin, Hohn, K.L., "Influence of basicity on 1, 3-butadiene formation from catalytic 2, 3-butanediol dehydration over Î-alumina", Journal of Catalysis, 2016 (in press).

3. Zhou, M., Le, T.N.-M., Huyhn, L.K., Liu, B., âEffects of Structure and Size of Ni Nanocatalysts on Hydrogen Selectivity via Water-Gas-Shift Reaction - A First-Principles-Based Kinetic Studyâ, 2016, DOI:10.1016/j.cattod.2016.07.018.

Liu Da-Jiang

H. Walen, D.-J. Liu, J. Oh, H. Lim J. W. Evans, Y. Kim, and P. A. Thiel, "Long-range Displacive Reconstruction of Au(110) Triggered by Low Coverage of Sulfur," J. Phys. Chem. C., vol 119, 21000 (2015)

H. Walen, D.-J. Liu, J. Oh, H. J. Yang, Y. Kim, and P. A. Thiel, "Identification of Au-S complexes on Au(100)," Phys. Chem. Chem. Phys, vol 18, 4891 (2016).

J. S. Boschen, J. Lee, T. L. Windus, J. W. Evans, and D.-J. Liu, "Size dependence of S-bonding on (111) facets of Cu nanoclusters," J. Phys. Chem. C, vol 120, 10268 (2016).

Y. Han and J. W. Evans, "Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large- scale first-principles calculations," J. Chem. Phys., vol 143, 164706, (2015)

W. Li, L. Huang, J. W. Evans, Y. Han, "Submonolayer Ag films on Fe(100): A first-principles analysis of energetics controlling adlayer thermodynamics and kinetics," Phys. Rev. B, vol 93, 155416 (2016)

W. K. Huang, K. Zhang, C. L. Yang, H. Ding, X. Wan, S. C. Li, J. W. Evans, Y. Han, "Tailoring Kinetics on a Topological Insulator Surface by Defect-Induced Strain: Pb Mobility on Bi2Te3," Nano. Lett. vol 16, 4454 (2016).

Y. Han, E. Gaudry, T. J. Oliveira, and J. W. Evans, "Point island models for nucleation and growth of supported nanoclusters during surface deposition," J. Chem. Phys. vol 145, 211904 (2016)

Y. Han, M. Li, and J. W. Evans, "Capture zone area distributions for nucleation and growth of islands during submonolayer deposition," J. Chem. Phys., vol 145, 211911 (2016)

Y. Han, C. R. Stoldt, P. A. Thiel, J. W. Evans, "Ab Initio Thermodynamics and Kinetics for Coalescence of Two- Dimensional Nanoislands and Nanopits on Metal (100) Surfaces," J. Phys. Chem. C (in press)

Liu Feng

1. J. Vatamanu, X. Ni, F. Liu and D. Bedrov. "Tailoring Graphene-based Eletrodes from Semiconducting to Metallic to Increase the Energy Density in Supercapacitors", Nanotechnology, 26, 464001 (2015)

2. B. Huang, K Jin, H. Zhuang, L. Zhang and Feng Liu. "Interface Orbital Engineering of Large-gap Topological States: Decorating Gold on a Si(111) Surface", Phys. Rev. B, 93, 115117 (2016)

3. Y. Guo, Z. Wang, L. Zhang, X. Shen and Feng Liu, "Thickness dependence of surface energy and contact angle of water droplets on ultrathin MoS2 films", Phys. Chem. Chem. Phys., 18, 14449 (2016)

4. P. Li, M. Zhou, L. Zhang, Y. Guo and Feng Liu, "Formaiton of a quantum spin Hall state on a Ge(111) surface", Nanotechnology, 27, 095703 (2016)

5. W. Jiang, M. Zhou, Z. Liu, D. Sun, Z. V. Vardeny and Feng Liu, "Structural, electronic, and magnetic properties of tris(8- hydroxyquinoline)iron(III) molecules and their magnetic coupling with ferromagnetic surface: first-principles study", J. Phys.: Condens. Matter 28, 176004 (2016)

6. Z. F. Wang, H. Zhang, D. Liu, C. liu, C. Tang, C. Song, Y. Zhong, J. Peng, F. Li, C. Nie, L, Wang, X. J. Zhou, X, Ma, Q. K. Xue and Feng Liu, "Topological Edge States in High-Temperature Superconductor FeSe/SrTiO3(001) Film", Nature Mat., 15, 968 (2016)

7. Z. F. Wang, K. H. Jin and Feng Liu, "Quantum Spin Hall Phase in 2D Trigonal Lattice", Nature Commun., 7, 12746 (2016)

8. W. L. Yan, G. H. Lu and Feng Liu, "Effect of Chlorine Substitution on Lattice Distortion and Ferroelectricity of CH3NH3PbI3", J. Phys. Chem. C 120, 17972 (2016)

Liu Jian

1) Jian Liu, Dezhang Li, Xinzijian Liu, "A simple and accurate algorithm for path integral molecular dynamics", Journal of Chemical Physics, 145, 024103 (2016) [http://dx.doi.org/10.1063/1.4954990]

2) Jian Liu, Zhijun Zhang, "Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane", Journal of Chemical Physics, 144, 034307 (2016) [http://dx.doi.org/10.1063/1.4939953]

Liu Keh-Fei

$\pi$N and strangeness sigma terms at the physical point with chiral fermions, Y.B. Yang, A. Alexandru, T. Draper, J. Liang and K.F. Liu, Phys. Rev. D94, no.5, 054503 (2016), [arXiv:1511.09089 [hep-lat]].

Stochastic method with low mode substitution for nucleon isovector matrix elements Y.B. Yang, A. Alexandru, T. Draper, M. Gong and K.F. Liu, Phys. Rev. D93, no. 3, 034503 (2016), [arXiv:1509.04616 [hep-lat]].

The Parton Orbital Angular Momentum: Status and Prospects, K.F. Liu and C. Lorce, Eur. Phys. J. A52, no. 6, 160 (2016), [arXiv:1508.00911 [hep-ph]].

Orbital Angular Momentum and Generalized Transverse Momentum Distribution, Y. Zhao, K.F. Liu and Y. Yang, Phys. Rev. D93, no. 5, 054006 (2016) [arXiv:1506.08832 [hep-ph]].

Quark and Glue Components of the Proton Spin from Lattice Calculation, K.F. Liu, Int. J. Mod. Phys. Conf. Ser. 40, 1660005 (2016), [arXiv:1504.06601 [hep-ph]].

Revisiting Scalar Glueballs H.Y. Cheng, C. K. Chua and K.F. Liu, Phys. Rev. D 92, no. 9, 094006 (2015), [arXiv:1503.06827 [hep-ph]].

Charm and strange quark masses and $f_{D_s}$ from overlap fermions, Y. Yang, Y. Chen, A. Alexandru, S.J. Dong, T. Draper, A. Li, K.F. Liu, Z. Liu, and M. Gong Phys. Rev. D92, 034517 (2015), [arXiv:1410.3343 [hep-lat]].

Meson Mass Decomposition from Lattice QCD, Y.B. Yang, Y. Chen, T. Draper, M. Gong, K.F. Liu, Z. Liu and J.P. Ma, Phys. Rev. D91, 074516 (2015), [arXiv:1405.4440 [hep-ph]].

Lattice study of quark and glue momenta and angular momenta in the nucleon, M. Deka, T. Doi, Y.B. Yang, B. Chakraborty, S.J. Dong, T. Draper, M. Glatzmaier, M. Gong, H.W. Lin, K.F. Liu, et al. Phys. Rev. D91, 014505 (2015), [arXiv:1312.4816 [hep-lat]].

Liu Ping

1. W. An, P. Liu, âRationalization of Au concentration and distribution in AuNi@Pt core-shell nanoparticles for oxygen reduction reactionâ, ACS Catalysis, 5 (2015) 6328-6336.

2. H. Liu, W. An, Y. Li, A. Frenkel, K. Sasaki, C. Koenigsmann, D. Su, R. Anderson, R. M. Crooks, R. R. Adzic, P. Liu, S. S. Wong âIn situ probing of the active site geometry of ultrathin nanowires for the oxygen reduction reactionâ, Journal of the American Chemical Society 137 (2015) 12597-12609.

3. M. Porosoff, M. Myint, S. Kattel, Z. Xie, E. Gomez, P. Liu, J. G. Chen, âIdentifying different types of catalysts for CO2 reduction by ethane dry reforming and oxidative dehydrogenationâ, Angewandte Chemie International Edition 54 (2015) 15501-15505.

4. S. Kattel, B. Yan, J. G. Chen, P. Liu, âCO2 Hydrogenation on Pt, Pt/SiO2 and Pt/TiO2: Importance of Synergy between Pt and Oxide Supportâ, Journal of Catalysis, doi:10.1016/j.jcat.2015.12.019.

5. S. Kattel, W. Yu, X. Yang, Y. Huang, W. Wan, P. Liu, J. G. Chen, âCO2 Hydrogenation over oxide-supported PtCo catalysts: the role of the oxide support in determining the product selectivityâ, Angewandte Chemie International Edition 55 (2016) 7968â7973. (Hot paper; it is quoted by ChemViews Magazine at http://www.chemistryviews.org/details/ezine/9435141/Selective_Carbon_Dioxide_Recycling.html).

6. S. Liu, M. G. White, P. Liu, âMechanism of oxygen reduction reaction on Pt(111) in alkaline solution: importance of chemisorbed water on surfaceâ, Journal of Physical Chemistry C 120 (2016) 15288-15298.

1. H. Kim, P. Liu, âComplex catalytic behaviors of CuTiOx mixed-oxide during CO oxidationâ, Journal of Physical Chemistry C, 119 (2015) 22985-22991.

2. W. An, F. Xu, D. Stacchiola, P. Liu, âPotassium-induced effect on structure and chemical activity of CuxO/Cu(111) (x<=2) surface: a combined STM and DFT studyâ, ChemCatChem 7 (2015) 3865-3872 (Cover art).

Liu Yi-Hsin

Yi-Hsin Liu and M. Hesse, Suppression of collisionless magnetic reconnection in asymmetric current sheets, Phys. Plasmas 23, 060704 (2016). Editor's Pick!

Yi-Hsin Liu, M. Hesse, F. Guo, W. Daughton, H. Li, P. A. Cassak and M. A. Shay, Why does steady-state magnetic reconnection have a maximum local rate of order 0.1? submitted to Phys. Rev. Lett. (2016).

Louie Steven

1. D. Y. Qiu, T. Cao, and S. G. Louie, âNonanalyticity, Valley Quantum Phases, and Lightlike Exciton Dispersion in Monolayer Transition Metal Dichalcogenides: Theory and First-Principles Calculations,â Phys. Rev. Lett. 115, 176801 (2015).

2. J. I. Mustafa, S. Coh, M. L. Cohen, and S.G. Louie, âAutomated Construction of Maximally Localized Wannier Functions: Optimized Projection Functions Method,â Phys. Rev. B 92, 165134 (2015).

3. M. J. van Setten, F. Carouso, S. Sharifzadeh, X. G. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J. R. Deslippe, S. G. Louie, C. Yang, F. Weigend, J. B. Neaton, F. Evers, and P. Rinke, "GW 100: Benchmarking G0W0 for molecular systems.â J. Chem. Theory Comput. 11, 5665 (2015).

4. H. Z. Tai, A. A. Omrani, S. Coh, H. Oh, S. Wickenburg, Y. W. Son, D. Wong, A. Riss, H. S. Jung, G. D. Nguyen, G. F. Rodgers, A. S. Aikawa, T. Taniguchi, K. Watanabe, A. Zettl, S. G. Louie, J. Lu, M. L. Cohen, and M. F. Crommie, âMolecular Self-Assembly in a Poorly Screened Environment: F4TCNQ on Graphene/BN,â ACS Nano 9, 12168 (2015).

5. M. Y. Shao, F. H. da Jornada, C. Yang, J. Deslippe, and S. G. Louie, âStructure Preserving Parallel Algorithms for Solving the Bethe-Salpeter Eigenvalue Problem,â Linear Algebra Appl. 488, 148 (2016).

6. G. D. Nguyen, F. M. Tom, T. Cao, Z. Pedramrazi, C. Chen, D. J. Rizzo, T. Joshi, C. Bronner, Y. C. Chen, M. Favaro, S. G. Louie, F. R. Fischer, and M. F. Crommie, âBottom-up Synthesis of N=13 Sulfer-Doped Graphene Nanoribbons,â J. Phys. Chem. C 120, 2684 (2016).

7. J. Lischner, S. Nemšák, G. Conti, A. Gloskovskii, G. K. Pálsson, C. M. Schneider, W. Drube, S. G. Louie, and C. Fadley, âAccurate Determination of the Balence Band Edge in Hard X-ray Photoemission Spectra Using GW Theory,â J. Appl. Phys. 119, 165703 (2016).

8. D. Y. Qiu, F. H. da Jornada, and S. G. Louie, âScreening and Many-body Effects in Two-Dimensional Crystals: Monolayer MoS2,â Phys. Rev. B 93, 235435 (2016).

9. S. Coh, D.-H. Lee, S. G. Louie, and M. L. Cohen, âProposal for a Bulk Material Based on a Monolayer FeSe on SrTiO3 High-Temperature Superconductor,â Phys. Rev. B 93, 245138 (2016).

10. L. Hung, F. H. da Jornada, J. Souto-Casares, J. R. Chelikowsky, S. G. Louie, and S. Ogut, âExcitation Spectra of Aromatic Molecules within a Real-Space GW- BSE Formalism: Role of Self-Consistency and Vertex Corrections,â Phys. Rev. B 94, 085125 (2016).

11. T. Cao, Z. L. Li, D. Y. Qiu, and S. G. Louie, âGate Switchable Transport and Optical Anisotropy in 90° Twisted Bilayer Black Phosphorus,â Nano Lett. (2016). DOI: 10.1021/acs.nanolett.6b02084

12. L. Li, J. Kim, C. Jin, G. Ye, D.Y. Qiu, F. H. da Jornada, Z. Shi, L. Chen, Z. Zhang, F. Yang, K. Watanabe, T. Taniguchi, W. Ren, S. G. Louie, X. Chen, Y. Zhang, and F. Wang, "Direct Observation of Layer-Dependent Electronic Structure in Phosphorene," Nat. Nanotechnol. In press (2016).

Loveland Walter

(1)Gulzari L. Malli,Dirac-Fock-Breit-Gaunt calculations for tungsten hexacarbonyl W(CO)6,J.Chem.Phys.,144,194301(2016).

(2)Gulzari L Malli,Relativity predicts Seaborgium isocarbonyl SgOC to be more stable than Seaborgium carbonyl SgCO,AIP ADVANCES 5,127235 (2015).

Lu Deyu

1. X. Ge and D. Lu, "Local representation of the electronic dielectric response function," Phys. Rev. B 92, 241107 (2015).

2. D. Lu, âInsights into the spurious long-range nature of local rs-dependent non-local exchange-correlation kernelsâ, J. Chem. Phys., 145 (5), 054121, 2016.

3. Mengen Wang, Jian Qiang Zhong, John Kestell, Iradwikanari Waluyo, Dario J. Stacchiola, J. Anibal Boscoboinik and Deyu Lu, âEnergy Level Shifts at the Silica/Ru(0001) Heterojunction Driven by Surface and Interface Dipolesâ, Top. Catal. (2016), in press.

Luk Kam-Biu

Daya Bay Proposal -- A Precision Measurement of the Neutrino Mixing Angle θ13 Using Reactor Antineutrinos at Daya Bay, Daya Bay Collaboration, Dec. 2006, ArXiv:hep-ex/0701029, local.

The muon system of the Daya Bay Reactor antineutrino experiment, Daya Bay Collaboration (F P. An et al.), Nucl. Instrum .Meth. A773 (2015) 8-20 External link mark DOI:10.1016/j.nima.2014.09.070

New Measurement of Antineutrino Oscillation with the Full Detector Configuration at Daya Bay, Daya Bay Collaboration (F P. An et al.), Phys. Rev. Lett. 115 (2015) 111802 External link mark DOI:10.1103/PhysRevLett.115.111802

The Detector System of The Daya Bay Reactor Neutrino Experiment, Daya Bay Collaboration (F P. An et al.), Nucl. Instrum .Meth. A811, (2016) 133â161 External link mark DOI:10.1016/j.nima.2015.11.144

Measurement of the Reactor Antineutrino Flux and Spectrum at Daya Bay, Daya Bay Collaboration (F P. An et al.), Phys. Rev. Lett. 116, (2016) 061801 External link mark DOI:10.1103/PhysRevLett.116.061801

New measurement of θ13 via neutron capture on hydrogen at Daya Bay, Daya Bay Collaboration (F. P. An et al.), Phys.Rev. D93 (2016) 072011 External link mark DOI External link mark

Improved Search for a Light Sterile Neutrino with the Full Configuration of the Daya Bay Experiment, Daya Bay Collaboration (F. P. An et al.), arXiv:1607.01174 External link mark, submitted to Phys.Rev.Lett.

Limits on Active to Sterile Neutrino Oscillations from Disappearance Searches in the MINOS, Daya Bay, and Bugey-3 Experiments, Daya Bay and MINOS Collaborations (P. Adamson et al.), arXiv:1607.01177 External link mark, submitted to Phys.Rev.Lett.

Improved Measurement of the Reactor Antineutrino Flux and Spectrum at Daya Bay, Daya Bay Collaboration (F.P. An et al.), arXiv:1607.05378 External link mark, submitted to Chinese Physics C

Study of the wave packet treatment of neutrino oscillation at Daya Bay, Daya Bay Collaboration (F.P. An et al.), arXiv:1608.01661 External link mark, submitted to Physics Letters B

Lukic Zarija

[1] B. Friesen, A. Almgren, Z. Lukic, G. Weber, D. Morozov, V. Beckner and M. Day. "A framework for in situ and in-transit analysis of cosmological simulations." Computational Astrophysics and Cosmology, 3:4 (2016)

[1] D. Sorini, J. Onorbe, Z. Lukic and J. Hennawi. "Modeling the Lyman-alpha Forest in Collisionless Simulations." The Astrophysical Journal, 827:97 (2016)

[2] J. Onorbe, J. Hennawi and Z. Lukic. "Self-Consistent Modeling of Reionization in Cosmological Hydrodynamical Simulations." The Astrophysical Journal, arXiv:1607.04218 (2016)

[3] B. Friesen, A. Almgren, Z. Lukic, G. Weber, D. Morozov, V. Beckner and M. Day. "A framework for in situ and in-transit analysis of cosmological simulations." Computational Astrophysics and Cosmology, 3:4 (2016)

[4] D. Morozov and Z. Lukic. "Master of Puppets: Cooperative Multitasking for In Situ Processing." High-Performance Parallel and Distributed Computing, HPDC16:285 (2016)

Lukin Vyacheslav

P. K. Browning, S. Cardnell, M. Evans, F. Arese Lucini, V. S. Lukin, K. G. McClements, A. Stanier, "Two-fluid and magnetohydrodynamic modeling of magnetic reconnection in the MAST spherical tokamak and the solar corona," PPCF 58, 014041 (2016);

E. Provornikova, J.M. Laming, V.S. Lukin, "Plasma compressions in magnetic reconnection regions in the solar corona," ApJ 825, 55 (2016).

Luzar Alenka

J. R. Choudhuri, D.Vanzo, P. A. Madden, M. Salanne, D. Bratko, A. Luzar, Dynamic Response in Nanoelectrowetting on a Dielectric, ACS Nano, 10, (2016), DOI: 10.1021/acsnano.6b03753,

B. S. Jabes, D. Bratko, A. Luzar, Universal Repulsive Contribution to the Solvent-Induced Interaction Between Sizable, Curved Hydrophobes, J. Phys. Chem. Lett. 7, 3158 (2016)

F. Moucka, D. Bratko, A. Luzar, Salt and Water Uptake in Nanoconfinement under Applied Electric Field: An Open Ensemble Monte Carlo Study, J. Phys. Chem. C 119, 20416 (2015).

Lynn Joel

Physical Review Letters 116, 062501 (2016)

Ma Hsi-Yen

Zheng, X., S. A. Klein, H.-Y. Ma, P. Bogenschutz, A. Gettelman, and V. E. Larson, 2016: Assessment of marine boundary layer cloud simulations in the CAM with CLUBB and updated microphysics scheme based on ARM observations from the Azores. J. Geophys. Res.-Atmos., doi: 10.1002/2016JD025274.

Van Weverberg, K., C. J. Morcrette, H.-Y. Ma, S. A. Klein, and J. C. Petch, 2015: Using regime analysis to identify the contribution of clouds to surface temperature errors in weather and climate models. Quart. J. Roy. Met. Soc., doi: 10.1002/qj.2603

Ma, H.-Y., C. C. Chuang, S. A. Klein, M.-H. Lo, Y. Zhang, S. Xie, X. Zheng, P.-L. Ma, Y. Zhang, and T. J. Phillips, 2015: An improved hindcast approach for evaluation and diagnosis of physical processes in global climate models. J. Adv. Model. Earth Syst., doi: 10.1002/2015MS000490.

Chandra, A. S., C. Zhang, S. A. Klein, and H.-Y. Ma, 2015: Low clouds over the Tropical Western Pacific in ARM observations and CAM5 simulations. J. Geophys. Res.-Atm., 28, 4820-4840, doi: 10.1002/2015JD023369

Mackenzie Paul

1. A. Bazavov, C. Bernard, N. Brown, C. DeTar, J. Foley, Steven Gottlieb, U.M. Heller, J. Komijani, J. Laiho, L. Levkova, R.L. Sugar, D. Toussaint, R.S. Van deWater, [The MILC Collaboration] "Gradient Flow and Scale Setting on MILC HISQ Ensembles," Phys. Rev. D93, 094510 (2016) [arXiv:1503.02769].

2. A. Bazavov, C. Bernard, C.M. Bouchard, C.C. Chang, C. DeTar, Daping Du, A.X. El-Khadra, E.D. Freeland, E. Gámiz, Steven Gottlieb, U.M. Heller, A.S. Kronfeld, J. Laiho, P.B. Mackenzie, E.T. Neil, J. Simone, R. Sugar, D. Toussaint, R.S. Van de Water, Ran Zhou [Fermilab Lattice and MILC Collaborations], "B0_(s)-mixing matrix elements from lattice QCD for the Standard Model and beyond," Phys. Rev. D 93, no. 11, 113016 (2016) doi:10.1103/PhysRevD.93.113016 [arXiv:1602.03560 [hep-lat]].

3. A. Bazavov, C. Bernard, C. M. Bouchard, C.C. Chang, C. DeTar, Daping Du, A. X. El-Khadra, E. D. Freeland, E, Gámiz, Steven Gottlieb, U. M. Heller, A. S. Kronfeld, J. Laiho, P. B. Mackenzie, E. T. Neil, J. N. Simone, R. Sugar, D. Toussaint, R. S. Van de Water, Ran Zhou "B -> K l+l- decay form factors from three-flavor lattice QCD," Phys. Rev. D 93, no. 2, 025026 (2016) doi:10.1103/PhysRevD.93.025026 [arXiv:1509.06235 [hep-lat]].

1. S. Basak, A. Bazavov, C. Bernard, C. DeTar, E. Freeland, J. Foley, Steven Gottlieb, U. M. Heller, J. Komijani, J. Laiho, L. Levkova, R. Li, J. Osborn, R. L. Sugar, A. Torok, D. Toussaint, R. S. Van de Water, R. Zhou, [The MILC Collaboration], "Electromagnetic effects on the light hadron spectrum," Journal of Physics Conference Series, 640, 012052 (2015) [arXiv:1510.04997].

2. A. Bazavov, C. Bernard, C. Bouchard, N. Brown, C. DeTar, D. Du, A.X El-Khadra, E. Freeland, E. Gamiz, Steven Gottlieb, U. M. Heller, J. Komijani, A.S. Kronfeld, J. Laiho, L. Levkova, P. Mackenzie, C. Monahan, T. Primer, Heechang Na, E.T. Neil, J.N. Simone, R.L. Sugar, D. Toussaint, R.S. Van de Water, [MILC and Fermilab Lattice Collaborations], "Decay Constants f_B and f_{B_s} from HISQ Simulations," Proceedings of Science (Lattice 2015), 331 (2015) [arXiv:1511.02294 [hep-lat].

3. T. Primer, C. Bernard, C. DeTar, A. El-Khadra, E. Gamiz, J. Komijani, A. Kronfeld, J. Simone, D. Toussaint, R.S. Van de Water [Fermilab-Lattice and MILC Collaborations], "D-Meson Semileptonic Form Factors at Zero Momentum Transfer in (2+1+1)-Flavor Lattice QCD,'' Proceedings of Science (Lattice 2015}, 338 (2016) [arXiv:1511.04000 [hep-lat]].

4. S. Basak, A. Bazavov, C. Bernard, C. DeTar, E. Freeland, J. Foley, Steven Gottlieb, U.M. Heller, J. Komijani, J. Laiho, L. Levkova, J. Osborn, R.L. Sugar, A. Torok, D. Toussaint, R.S. Van de Water, R. Zhou, [The MILC Collaboration], "Electromagnetic effects on the light pseudoscalar mesons and determination of mu/md" Proceedings of Science (Lattice 2015), 259 (2015) [arXiv:1606.01228].

Maginn Edward

Xiaohui Qu, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue Ping Ong, Miriam Brafman, Edward Maginn, Larry A. Curtiss, Kristin A. Persson, âThe Electrolyte Genome project: A big data approach in battery materials discoveryâ, Computational Materials Science, 2015, 103, 56-67.

Magyari-Kope Blanka

[1] Ye Sheng Yee, Blanka Magyari-Köpe, Yoshio Nishi, Stacey F. Bent, and Bruce M. Clemens, "Deep recombination centers in Cu2ZnSnSe4 revealed by screened- exchange hybrid density functional theory", Physical Review B 92, 195201 (2015).

[2] Ye Sheng Yee, Hisashi Inoue, Adam Hultqvist, Blanka Magyari-Köpe, Yoshio Nishi, Stacey F. Bent, and Bruce M. Clemens, "Electron trapping at conduction band potential wells in Cu3N", in preparation (2016).

Manson Steven

A. S. Baltenkov, S. T. Manson S. T. and A. Z. Msezane, âJellium Model Potentials for the C60 Molecule and the Photoionization of Endohedral Atoms, A@C60,â J. Phys. B 48, 185103-1-8 (2015).

A. S. Kheifets, S. Saha, P. C. Deshmukh, D. A. Keating, and S. T. Manson, âDipole phase and photoelectron group delay in inner shell photoionization,â Phys. Rev. A 92, 063422-1-9 (2015).

M. Magrakvelidze, Ruma D., M. H. Javani, M. E. Madjet, S. T. Manson, and H. S. Chakraborty, âCoherence of Auger and inter-Coulombic decay processes in the photoionization of Ar@C60 versus Kr@C60,â Eur. Phys. J. D 70, 96-1-7 (2016).

M. F. HasoÄlu, H.-L. Zhou, and S. T. Manson, âCorrelation Study of Endohedrally Confined Alkali Earth Atoms (A@C60),â Phys. Rev. A 93, 022512- 1-5 (2016).

R. De, M. Magrakvelidze, M. E. Madjet, S. T. Manson and H. S. Chakraborty, âFirst prediction of inter-Coulombic decay of C60 inner vacancies through the continuum of confined atoms,â J. Phys. B 49, 11LT01-1-5 (2016).

A. Kheifets, A. Mandal, P. C. Deshmukh, V. K. Dolmatov, D. A. Keating and S. T. Manson, âRelativistic calculations of angular dependent photoemission time delay,â Phys. Rev. A 94, 013423-1-7 (2016).

P. C. Deshmukh, S. T. Manson, V. K. Dolmatov and A. S. Kheifets, âPhotoemission time delays from endohedral anions,â A. Kumar, H. R.Varma, Phys. Rev. A (in press).

Marianetti Chris

C. Kim et al., Phys. Rev. B 92, 235122 (2015)

E.B. Isaacs et al., Phys. Rev. B 94, 035120 (2016)

Marom Noa

1) R. M. Richard, M. S. Marshall, O. Dolgounitcheva, J. V. Ortiz, J. L. Brédas, N. Marom, and C. D. Sherrill âAccurate Ionization Potentials and Electron Affinities of Acceptor Molecules I: Reference Data at the CCSD(T) Complete Basis Set Limitâ, J. Chem. Theory Comput. 12, 595 (2016).

2) L. Gallandi, N. Marom, P. Rinke, and T. Körzdörfer âAccurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-empirically Tuned Long-range Corrected Hybrid Functionalsâ, J. Chem. Theory Comput. 12, 605 (2016).

3) J. Knight, X. Wang, L. Gallandi, O. Dolgounitcheva, X. Ren, J. V. Ortiz, P. Rinke, T. Körzdörfer, and N. Marom âAccurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methodsâ, J. Chem. Theory Comput. 12, 615 (2016).

4) F. Curtis, X. Wang, and N. Marom âEffect of Packing Motifs on the Energy Ranking and Electronic Properties of Putative Crystal Structures of Tricyano-1,4-dithiino[c]-isothiazoleâ, Acta Crystallographica B 72, 562 (2016).

5) X. Wang, T. Garcia, S. Monaco, B. Schatschneider, and N. Marom âEffect of Crystal Packing on the Excitonic Properties of Rubrene Polymorphsâ, CrystEngComm, DOI: 10.1039/C6CE00873A (2016).

Masunov Artem

1. Sui, B.; Bondar, M. V.; Anderson,* D.; Rivera-Jacquez,* H. J.; Masunov, Belfield,+ K. D. âNew Two-Photon Absorbing BODIPY-Based Fluorescent Probe: Linear Photophysics, Stimulated Emission, and Ultrafast Spectroscopy.â J. Phys. Chem. C, 120 (26), 14317â14329, 2016 (IF=4.84)

2. Liu, T.; Bondar, M. V.; Belfield,+ K. D.; Anderson,* D.; Masunov, A. E.; Hagan, D. J.; Van Stryland,+ E. W. âLinear Photophysics and Femtosecond Nonlinear Spectroscopy of a Star-Shaped Squaraine Derivative with Efficient Two-Photon Absorption.â J. Phys. Chem. C, 120 (20), 11099â11110, 2016 (IF=4.84)

3. Chisca, D.; Croitor, L.; Coropceanu, E. B.; Petuhov, O.; Baca, S. G.; Kramer, K.; Liu, S. X.; Decurtins, S.; Rivera-Jacquez,* H. J.; Masunov, A. E.; Fonari,+ M. S. âFrom Pink to Blue and Back to Pink Again: Changing the Co(II) Ligation in a Two- dimensional Coordination Network Upon Desolvation.â CrystEngCom, 18(3), 384-389, 2016 (IF=4.03)

4. Masunov, A. E.; Anderson,* D.; Freidzon, A. Y.; Bagaturyants, A. A.; âSymmetry- Breaking in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction Field.â Journal of Physical Chemistry A 119 (26), 6807-6815, 2015 (IF=2.78)

1. Masunov,+ A.E.; Atlanov,* A. A.; Vasu, S.S. âPotential Energy Surfaces for the Reactions of HO2 Radical with CH2O and HO2 in CO2 Environment.â J. Phys. Chem. A, Accepted, 2016 (IF=2.78)

2. Masunov,+ A.E.; Wait,* E.; Vasu, S.S. âChemical Reaction CO+OHâ¢âCO2+H⢠is Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces.â J. Phys. Chem. A, 120 (30), 6023â6028, 2016 (IF=2.78)

Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, A.D., Brandenburg, J.G., Bygrave, P.J., Bylsma, R., Campbell, J.E., Car, R., Case, D.H., Chadha, R., Cole, J.C., Cosburn, K., Cuppen, H.M., Curtis, F., Day, G.M., DiStasio, R.A. Jr., Dzyabchenko, A., Van Eijck, B.P., Elking, D.M., Van Den Ende, J.A., Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C.-A., Gee, T.S., De Gelder, R., Ghiringhelli, L.M., Goto, H., Grimme, S., Guo, R., Hofmann, D.W.M., Hoja, J., Hylton, R.K., Iuzzolino, L., Jankiewicz, W., De Jong, D.T., Kendrick, J., De Klerk, N.J.J., Ko, H.-Y., Kuleshova, L.N., Li, X., Lohani, S., Leusen, F.J.J., Lund, A.M., Lv, J., Ma, Y., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H., Metz, M.P., Misquitta, A.J., Mohamed, S., Monserrat, B., Needs, R.J., Neumann, M.A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A.R., Orendt, A.M., Pagola, G.I., Pantelides, C.C., Pickard, C.J., Podeszwa, R., Price, L.S., Price, S.L., Pulido, A., Read, M.G., Reuter, K., Schneider, E., Schober, C., Shields, G.P., Singh, P., Sugden, I.J., Szalewicz, K., Taylor, C.R., Tkatchenko, A., Tuckerman, M.E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y., Watson, R.E., De Wijs, G.A., Yang, J., Zhu, Q., Groom, C.R. âReport on the sixth blind test of organic crystal structure prediction methodsâ Acta Cryst. B, 72 (4), 439-459, 2016

Mavrikakis Manos

[1]Y.-H. Yeh, R. J. Gorte, S. Rangarajan, and M. Mavrikakis,"Adsorption of Small Alkanes on ZSM-5 Zeolites: Influence of Brønsted Sites", Journal of Physical Chemistry C 120, 12132 (2016).

[2]J. Scaranto, and M. Mavrikakis, "Density functional theory studies of HCOOH decomposition on Pd(111)", Surface Science 650, 111 (2016).

[3]L. Xu, X. Yao, A. Khan, and M. Mavrikakis,âChloroform Hydrodechlorination over PalladiumâGold Catalysts: A First-Principles DFT Studyâ, ChemCatChem 8, 1739 (2016).

[4]S. A. Tacey, L. Xu, M. Mavrikakis, and J. J. Schauer, âHeterogeneous Reduction Pathways for Hg(II) Species on Dry Aerosols: A First-Principles Computational Studyâ, Journal of Physical Chemistry A 120, 2106 (2016).

[5]A. Plauck, E. E. Stangland, J. A. Dumesic, and M. Mavrikakis, âActive sites and mechanisms for H2O2 decomposition over Pd catalystsâ, Proceedings of the National Academy of Sciences of the United States of America 113, E1973 (2016).

[6]S. Rangarajan, and M. Mavrikakis, âDFT Insights into the Competitive Adsorption of Sulfur- and Nitrogen-Containing Compounds and Hydrocarbons on Co-Promoted Molybdenum Sulfide Catalystsâ, ACS Catalysis 6, 2904 (2016).

[7]J. Scaranto, and M. Mavrikakis, âHCOOH decomposition on Pt(111): A DFT studyâ, Surface Science 648, 201 (2016).

[8]Y. Zhang, J. Yu, Y. Yeh, R. J. Gorte, S. Rangarajan, and M. Mavrikakis, âAn Adsorption Study of CH4 on ZSM-5, MOR, and ZSM-12 Zeolitesâ, Journal of Physical Chemistry C 119, 28970 (2015).

[9]J. A. Herron, P. Ferrin, and M. Mavrikakis, âOn the Structure Sensitivity of Dimethyl Ether Electro-oxidation on Eight FCC Metals: A First-Principles Studyâ, Topics in Catalysis 58, 1159 (2015).

[10]S. Rangarajan, and M. Mavrikakis, âAdsorption of Nitrogen- and Sulfur-Containing Compounds on NiMoS for Hydrotreating Reactions: A DFT and vdW-Corrected Studyâ, AIChE Journal 61, 4036 (2015).

[11]W. Kudernatsch, G. Peng, H. Zeuthen, Y. Bai, L. R. Merte, L. Lammich, F. Besenbacher, M. Mavrikakis, and S. Wendt, âDirect Visualization of Catalytically Active Sites at the FeOâPt(111) Interfaceâ, ACS Nano 9, 7804 (2015).

[12]F. E. Celik and M. Mavrikakis, âStability of surface and subsurface hydrogen on and in Au/Ni near-surface alloysâ, Surface Science 640, 190 (2015).

[13]L. Zhang, L. T. Roling, X. Wang, M. Vara, M. Chi, J. Liu, S. Choi, J. Park, J. A. Herron, Z. Xie, M. Mavrikakis, and Y. Xia, âPlatinum-based nanocages with subnanometer-thick walls and well-defined, controllable facetsâ, Science 349, 412 (2015).

[14]P. Matyba, A. Carr, C. Chen, D. L. Miller, G. Peng, S. Mathias, M. Mavrikakis, D. S. Dessau, M. W. Keller, H. C. Kapteyn, and M. Murnane, âControlling the electronic structure of graphene using surface-adsorbate interactionsâ, Physical Review B 92, 041407(R) (2015).

McCurdy C. William

F. L. Yip, A. Palacios, F. Martín, T. N. Rescigno, and C. W. McCurdy, "Two-photon double ionization of atomic beryllium with ultrashort laser pulses", Phys. Rev. A 92, 053404 (2015)

T. N. Rescigno, C. S. Trevisan, A. E. Orel, D. S. Slaughter, H. Adaniya, A. Belkacem, Marvin Weyland, Alexander Dorn, and C. W. McCurdy, âDynamics of dissociative electron attachment to ammoniaâ, Phys. Rev. A 93, 052704 (2016)

A. Menssen, C. S. Trevisan, M. S. Schöffler, T. Jahnke, I. Bocharova, F. Sturm, N. Gehrken, B. Gaire, H. Gassert, S. Zeller, âMolecular frame photoelectron angular distributions for core ionization of ethane, carbon tetrafluoride and 1,1-difluoroethyleneâ, J. Phys. B 49, 055203 (2016)

X. Li, D. J. Haxton, M. B. Gaarde, K. J. Schafer, and C. W. McCurdy, âDirect extraction of intense-field-induced polarization in the continuum on the attosecond time scale from transient absorptionâ, Phys. Rev. A 93, 023401 (2016)

McFarquhar Greg

Baumgardner, D., S. Abel, D. Axisa, R. Cotton, J. Crosier, P. Field, C. Gurganus, A. Heymsfield, A. Korolev, M. Kramer, P. Lawson, G. McFarquhar, J. Z. Ulanowski, and J. Um, 2016: In situ measurement challenges. AMS Meteorological Monographs, in review.

Mccallen David

"Earthquake Soil Structure Interaction of Nuclear Power Plants, Differences in response to 3-D, 3x1-D, and 1- D excitations," Abell, Nebjosa, McCallen and Jeremic, Earthquake Engineering and Structural Dynamics (in review)

Medvedeva Julia

Structural, electronic, and optical properties of amorphous In-Cd-O, R. Khanal, J. Medvedeva, to be submitted B. J. Lawson, Paul Corbae, Gang Li, Fan Yu, Tomoya Asaba, Colin Tinsman, Y. Qiu, J. E. Medvedeva, Y. S. Hor, and Lu Li Multiple Fermi surfaces in superconducting Nb-doped Bi2Se3, Phys. Rev. B 94, 041114(R)-Rapid Communications (2016)

B. Cui, L. Zeng, D.T. Keane, M.J. Bedzyk, D.B. Buchholz, R.P.H. Chang, X. Yu, J. Smith, T.J. Marks, Y. Xia, A.F. Facchetti, J.E. Medvedeva, M. Grayson, Thermal Conductivity Comparison of Indium-Gallium-Zinc-Oxide Thin Films: Dependence on Temperature, Crystallinity, and Porosity, Journal of Physical Chemistry C, 120 (14), 7467-7475 (2016)

Meehl Gerald

Hu A., S. Levis, G. A. Meehl, W. Han, W.M. Washington, K. Oleson, B. J. van Ruijven, M. He, and W. G. Strand, 2016: Impact of Solar Panels on Global Change. Nature Climate Change, 6, 290-294.

Meehl, G.A., J.M. Arblaster, C.Bitz, C.T.Y. Chung, and H. Teng, 2016: Antarctic sea-ice expansion between 2000 and 2014 driven by tropical Pacific decadal climate variability. Nature Geoscience. doi: 1038/nego2751

Meehl, G.A., A. Hu and H. Teng, 2016: Initialized decadal prediction for transition to positive phase of the interdecadal Pacific Oscillation. Nature Communications, 7. doi:10.1038/ncomms11718

Meehl, G.A., H. Teng, N. Maher, and M.H. England, 2015: Effects of the Mt. Pinatubo eruption on decadal climate prediction skill. Geophys. Res. Lett., 42, 10,840-10,846. doi:10.1002/2015GL066608

Teng, H., G. Branstator, G. A. Meehl, and W.M.Washington, 2016: Projected intensification of subseasonal temperature variability and heat waves in the Great Plains. Geophysical Research Letters, 43, 2165-2173.

Teng, H. and G. Branstator, 2016: Causes of extreme ridges that induce California droughts. Accepted for J. Climate.

Xu, Y, V. Ramanathan, and W. M. Washington, 2016: Observed High Altitude Warming and Snow cover Retreat over Tibet and the Himalayas Enhanced by Black Carbon Aerosols. Submitted to Atmospheric Chemistry and Physics, 16, 1303-1315.

Yeager, S.G., A.R. Karspeck, and G. Danabasoglu, 2015: Predicted slowdown in the rate of Atlantic sea ice loss. Geophysical Research Letters, 42, 10,704â10,713.

Yeager, S.G., Who M. Kim, and Jon Robson, 2016: What caused the Atlantic cold blob of 2015? Variations,14, 2, 24-31.

Mei Donghai

(1) Song, W., Liu, Y., Wang, L., Barath, E., Zhao, C., Mei, D.*, Lercher, J. A.* âDehydration of 1-Octadecanol over H-BEA: A Combined Experimental and Computational Studyâ, ACS Catal., 6, 878-889. (2016)

(2) Mei, D.*, Dagle, V. L., Xing, R., Albrecht, K. O., Dagle, R. A.* âSteam Reforming of Ethylene Glycol over MgAl2O4 Supported Rh, Ni, and Co Catalystsâ, ACS Catal., 6, 315-325. (2016)

(3) Zhi, Y. C., Shi, H., Mu, L. Y., Liu, Y., Mei, D., Camaioni, D. M., Lercher, J. A.* âDehydration Pathways of 1-Propanol on HZSM-5 in the Presence and Absence of Waterâ, J. Am. Chem. Soc., 137, 13781-13794. (2015)

Mendoza-Cortes Jose

Birnessite: A Layered Manganese Oxide To Capture Sunlight for Water-Splitting Catalysis. Kevin P. Lucht and Jose L. Mendoza-Cortes. J. Phys. Chem. C, 2015, 119 (40), pp 22838â22846. DOI: 10.1021/acs.jpcc.5b07860

Mikkelsen David

M.J. Pueschel, B.J. Faber, J. Citrin, et al., "Stellarator Turbulence: Subdominant Modes and Quasilinear Modeling", Phys. Rev. Lett. 116, 085001 (2016). J. Ruiz-Ruiz, Y. Ren, W. Guttenfelder et al., âStabilization of electron-scale turbulence by electron density gradient in NSTXâ, Phys. Plasmas 22, 122501 (2015). R Bravenec, J Citrin, J Candy, P Mantica, T Görler. âBenchmarking the GENE and GYRO Codes through the Relative Roles of Electromagnetic and EÃB Stabilization in JET High-Performance Dischargesâ, accepted by Plasma Physics and Controlled Fusion.

Militzer Burkhard

[1] K. P. Driver and B. Militzer, First-principles simulations and shock Hugoniot calculations of warm dense neon, Phys. Rev. B 91, 04510 2015.

[2] K. P. Driver, F. Soubiran, S. Zhang, B. Militzer, First-Principles Equation of State and Electronic Properties of Warm Dense Oxygen, J. Chem. Phys. 143, 164507 2015.

[3] B. Militzer and K. P. Driver, Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements, Phys. Rev. Lett. 115, 176403 2015.

[4] K. P. Driver and B. Militzer, First-Principles Equation of State Calculations of Warm Dense Nitrogen, Phys. Rev. B. 91, 064101 2016.

[5] B. Militzer, Computation of the High Temperature Coulomb Density Matrix in Periodic Boundary Conditions, Computer Physics Communications 88, 204 2016.

[6] S. X. Hu, B. Militzer, L. A. Collins, K. P. Driver, and J. D. Kress, First- Principles Prediction of the Softening of the Silicon Shock Hugoniot Curve, Phys. Rev. B 94, 094109 (2016).

[7] S. Zhang, First-Principles Simulations of Minerals in Earth and Planetary Materials, Ph.D. thesis, in press (2016).

Miller Thomas

[1] "Ab initio characterization of the electrochemical stability and solvation properties of condensed-phase ethylene carbonate and dimethyl carbonate mixtures" T. A. Barnes, J. W. Kaminski, O. Borodin and T. F. Miller III, J. Phys. Chem. C, 119, 3865 (2015). (Feature Article)

[2] "Electronic coherence and the kinetics of inter-complex energy transfer in light-harvesting systems" P. Huo and T. F. Miller III, Phys. Chem. Chem. Phys., 17, 30914 (2015).

[3] "Chemically specific dynamic bond percolation model for ion transport in polymer electrolytes" M. A. Webb, B. M. Savoie, Z. Wang, and T.F. Miller III, Macromolecules, 48, 7346 (2015). (Featured Cover)

[4] "Regulation of multispanning membrane protein topology via post-translational annealing" R. C. Van Lehn, B. Zhang, and T.F. Miller III, eLife, 4, e08697 (2015). (Highlighted with a commentary by Stephen White)

[5] "Tipping the balance between concerted versus sequential proton-coupled electron transfer" J. S. Kretchmer and T.F. Miller III, Inorg. Chem, 55, 3 (2016).

[6] "Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor-acceptor dynamical effects" J. S. Kretchmer and T. F. Miller III, Faraday Discuss., in press. DOI: 10.1039/C6FD00143B

[7] "A link between integral membrane protein expression and simulated integration efficiency" S. S. Marshall, M. J. M. Niesen, A. Müller, K. Tiemann, S. M. Saladi, R. P. Galimidi, B. Zhang, W. M. Clemons, T. F. Miller III, Cell Rep., 16, 2169 (2016).

[8] "Breaking the correlation between energy costs and kinetic barriers in hydrogen evolution via a cobalt (pyridine-diimine-dioxime) catalyst" P. Huo, C. Uyeda, J. D. Goodpaster, J. C. Peters, T. F. Miller III, ACS Catal., 6, 6114 (2016).

[9] "Molecular Seesaw: How increased hydrogen bonding can hinder excited-state proton transfer" R. Welsch, E. Driscoll, J. M. Dawlaty, T. F. Miller III, J. Phys. Chem. Lett., 7, 3616 (2016)

Miller William

Stephen J. Cotton and William H. Miller, The Symmetrical Quasi-Classical Model for Electronically Non- Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes, J. Chem. Theory Comput. 12:983-991. William H. Miller and Stephen J. Cotton, Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix, J. Chem. Phys. 145, 081102 (2016).

William H. Miller and Stephen J. Cotton, Classical Molecular Dynamics Simulation of Electronically Non- Adiabatic Processes, Faraday Discussions of the Chemical Society (accepted 2016).

Mori Warren

F. Li, C. J. Zhang, Y. Wan, Y. P. Wu, X. L. Xu, J. F. Hua, C. H. Pai, W. Lu, Y. Q. Gu, W. B. Mori and C. Joshi. (2016). "Low-energy-spread laser wakefield acceleration using ionization injection with a tightly focused laser in a mismatched plasma channel." Plasma Physics and Controlled Fusion 58(3): 034004

Fei Li, Peicheng Yu, Xinlu Xu, Frederico Fiuza, Viktor K. Decyk, Thamine Dalichaouch, Asher Davidson, Adam Tableman, Weiming An, Frank S. Tsung, Ricardo A. Fonseca, Wei Lu, Warren B. Mori. (2016). âControlling the Numerical Cerenkov Instability in PIC simulations using a customized finite difference Maxwell solver and a local FFT based current correctionâ arXiv:1605.01496

X. L. Xu, et al., Nanoscale Electron Bunching in Laser-Triggered Ionization Injection in Plasma Accelerators, Physical Review Letters 117, 034801 (2016).

Morr Dirk

1) J. S. Van Dyke, J. C. Davis, and D.K. Morr, "Differential Conductance and Defect States in the Heavy Fermion Superconductor CeCoIn_5", Phys. Rev. B 93, 041107(R) (2016), Rapid Communication.

Moulton John

Coon, E. T., J. D. Moulton, and S. L. Painter. "Managing complexity in simulations of land surface and near-surface processes." Environmental Modelling & Software, 78:134â149, doi:10.1016/j.envsoft.2015.12.017, 2016.

Lipnikov, K., D. Moulton, and D. Svyatskiy. "New preconditioning strategy for Jacobian-free solvers for variably saturated flows with Richardsâ equation." Advances in Water Resources, 94:11-22, doi:10.1016/j.advwatres.2016.04.016, 2016.

Msezane Alfred

[1] âTunable catalysis of water to peroxide with Anionic, Cationic and Neutral Atomic Au, Ag, Pd, Rh and Osâ, K. Suggs, F. Kirros, A. Tesfamichael, Z. Felfli and A. Z. Msezane, Nanosci Technol 2(2), At Press (2016)

[2] âDoubly-charged Negative Ion of C60 Moleculeâ, A. S. Baltenkov and A. Z. Msezane, Proceedings of Dynamic Systems and Applications 7 (2016) 239â245

[3] âModel Potentials for a C60 Shellâ, S. T. Manson, A. S. Baltenkov and A. Z. Msezane, Proceedings of Dynamic Systems and Applications 7 (2016) 275â281

[4] âTunable catalysis of water to peroxide with Anionic, Cationic and Neutral Atomic Au, Ag, Pd, Rh and Osâ, K. Suggs, F. Kirros, A. Tesfamichael, Z. Felfli and A. Z. Msezane, Nanosci Technol 2(2), At Press (2016)

[5] âScaling behavior of the thermopower of the archetypal heavy-fermion metal YbRh2Si2â, V. R. Shaginyan, A. Z. Msezane, G. S. Japaridze, K. G. Popov and V. A. Khodel, Front. Phys. 11(2), 117101 (2016). DOI 10.1007/s11467-015-0536-3

[6] âElectronic Quantum Confinement in Cylindrical Potential Wellâ, A. S. Baltenkov and A. Z. Msezane, Euro Phys. J. D 70, 81 (2016). DOI: 10.1140/epjd/e2016-60728-2

[7] âTopological grounds for challenging behavior of the heavy-fermion metal beta-YbAlB4 under the application of magnetic field and pressureâ, V. R. Shaginyan, A. Z. Msezane, K. G. Popov, J. W. Clark, V. A. Khodel, and M. V. Zverev, Phys. Rev. B 93, 205126 (2016)

[8] âStrongly correlated Fermi systems as a new state of matterâ, V. R. Shaginyan, A. Z. Msezane, G. S. Japaridze, K. G. Popov, and V. A. Khodel, Front. Phys. 12(1), 127101 (2017). DOI 10.1007/s11467-016-0608-0

Mundy Christopher

1. (invited publication) Marcel D. Baer and CJM, âLocal aqueous solvation structure around Ca2+during Ca2+--Clâ pair formationâ Journal of Physical Chemistry B 120, 1885, (2016)

2. (invited publication) Eva Pluharova, Marcel D. Baer, Gregory K. Schenter, Pavel Jungwirth and CJM, âThe dependence of the rate of LiF ion-pairing on the description of molecular interactionâ Journal of Physical Chemistry B 120 ,1749 (2016)

3. Michael Daily, Marcel D. Baer, CJM âDivalent Ion Parameterization Strongly Affects Conformation and Interactions of an Anionic Biomimetic Polymerâ The Journal of Physical Chemistry B 120, 2198 (2016)

4. (invited publication) Timothy Duignan, Marcel D. Baer, CJM, âIons Interacting in Solution: Moving from Intrinsic to Collective Propertiesâ Current Opinion in Colloid & Interface Science 23, 58 (2016)

Najm Habib

G. Li, M. Iskandarani, M. Le Henaff, O.P. Le MaËıtre, O.M. Knio (2016) âQuantifying initial and wind forcing uncertainties in the Gulf of Mexico,â Comput. Geosci. 20, 1133-1153. â¨

Narayanan Badri

1. M. Cherukara,* B. Narayanan*, A. Kinaci, K. Sasikumar, R. Harder, S. Gray, M. Chan and S. Sankaranarayanan (*Equal Contribution) Ab-initio Based Bond Order Potential To Investigate Low Thermal Conductivity Of Stanene Nanostructures Journal of Physical Chemistry Letters 7, 3752 (2016)

2. A. Eridemir, G. Ramirez, O. Eryilmaz, B. Narayanan, Y. Liao, G. Kamath, and S. Sankaranarayanan Carbon-based protective tribofilms from lubricating oils Nature 536, 67 (2016) Lead author for the computation aspect; Featured in Chicago Tribune, Argonne Press Release, and InsideHPC

3. B. Narayanan, S. A. Deshmukh, L. K. Shreshta, K. Ariga, V. Pol, and S. Sankaranarayanan Cavitation and radicals drive the sonochemical synthesis of functional polymer spheres Applied Physics Letters, 109, 041901 (2016)

4. B. Narayanan, K. Sasikumar, Z-G. Mei, A. Kinaci, F. Sen, M. J. Davis, S. Gray, M. K Y. Chan, and S. Sankaranarayanan Development of a modified embedded atom force field for zirconium nitride using multi-objective evolutionary optimization Journal of Physical Chemistry C, 120, 17475 (2016)

5. D. Berman, S. Deshmukh, B. Narayanan, S. Sankaranarayanan, Z. Yan, A. Baladin, A. Zinovev, D. Rosenmann, and A. Sumant Metal induced ultra-fast transformation of diamond into single domain graphene on wafer scale Nature Communications 7, 12099 (2016) Featured in Argonne Press Release, Nanowerk Highlights

6. A. Ulvestad, K. Sasikumar, J.W. Kim, R. Harder, E. Maxey, J.N. Clark, B. Narayanan, S.A. Deshmukh, N. Ferrier, P. Mulvaney, S.K.R.S. Sankaranarayanan, and O.G. Shpyrko. In-situ 3D Imaging of Catalysis Induced Strain in Gold Nanoparticles Journal of Physical Chemistry Letters, 7, 3008 (2016)

7. B. Narayanan, A. Kinaci, F. Sen, M. J. Davis, S. Gray, M. K Y. Chan, and S. Sankaranarayanan Describing the diverse geometries of gold from nanoclusters to bulk â a first-principles based hybrid bond order potential Journal of Physical Chemistry C, 120, 13787 (2016)

8. S. Das, M. Bera, S. Tong, B. Narayanan, G. Kamath, A. Mane, M. Antonio, S. Sankaranarayanan and A. Roelofs A self-limiting electro-ablation technique for the top-down synthesis of large area monolayers of 2D materials Scientific Reports, 6, 28195 (2016)

9. S. A. Deshmukh, B. Narayanan, G. Kamath, V. Pol, J. Wen, D. Miller, and S. Sankaranarayanan Nanoscale origin and evolution of kinetically induced defects in carbon spheres Carbon 96, 647 (2016)

10. F. Sen, A. Kinaci, B. Narayanan, S Gray, M. Davis, S. Sankaranarayanan, M. Chan Towards accurate prediction of catalytic activity in IrO2 nanoclusters via first principles-based variable charge force field Journal of Materials Chemistry A 37, 18970 (2015)

11. (Invited) B. Narayanan, S. Deshmukh, S. Sankaranarayanan, and S. Ramanathan Strong correlations between structural order and passive state at waterâcopper oxide interfaces Electrochimica Acta 179, 386 (2015)

Neaton Jeffrey

[1] S. E. Reyes-Lillo, T. Rangel, F. Bruneval, and J. B. Neaton, "Effects of quantum confinement on excitedstate properties of SrTiO3 from ab initio many-body perturbation theory," Phys. Rev. B 94, 041107(R)(2016).

[2] J. Ma, Z.-F. Liu, J. B. Neaton, and L.-W. Wang, "The energy level alignment at metal-moleculeinterfaces using Wannier-Koopmans method," Appl. Phys. Lett. 108, 262104 (2016).

[3] R. Mercado, B. Vlaisavljevich, L.-C. Lin, K. Lee, Y. Lee, J. A. Mason, D. J. Xiao, M. I. Gonzalez, M. T.Kapelewski, J. B. Neaton, and B. Smit, "Force Field Development from Periodic Density Functional TheoryCalculations for Gas Separation Applications Using Metal-Organic Frameworks," J. Phys. Chem. C 120,12590 (2016).

[4] F. Brown-Altvater, T. Rangel, and J. B. Neaton, "Ab initio phonon dispersion in crystalline naphthaleneusing van der Waals density functionals," J. Phys. Rev. B. 93, 195206 (2016).

[5] T. Rangel, S. M. Hamed, F. Bruneval, and J. B. Neaton, "Evaluating the GW Approximation with CCSD(T)for Charged Excitations Across the Oligoacenes," J. Chem. Theory Comput. 12, 2834 (2016).

[6] G. W. Mann, K. Lee, M. Cococcioni, B. Smit, and J. B. Neaton, "First-principles Hubbard U approach forsmall molecule binding in metal-organic frameworks," J. Chem. Phys. 144, 174104 (2016).

[7] L. Kronik and J. B. Neaton, "Excited-State Properties of Molecular Solids from First Principles," Annu.Rev. Phys. Chem. 67, 587 (2016).

[8] S. Barja, S. Wickenburg, Z.-F. Liu, Y. Zhang, H. Ryu, M. M. Ugeda, Z. Hussain, Z.-X. Shen, S.-K. Mo, E.Wong, M. B. Salmeron, F. Wang, M. F. Crommie, D. F. Ogletree, J. B. Neaton, and A. Weber-Bargioni,"Charge density wave order in 1D mirror twin boundaries of single-layer MoSe2," Nature Phys. 12, 751(2016).

[9] G. Li, T. Rangel, Z.-F. Liu, V. R. Cooper, and J. B. Neaton, "Energy level alignment of self-assembledlinear chains of benzenediamine on Au(111) from first principles," Phys. Rev. B 93, 125429 (2016).

[10] T. Rangel, K. Berland, S. Sharifzadeh, F. Brown-Altvater, K. Lee, P. Hyldgaard, L. Kronik, and J. B.Neaton, "Structural and excited-state properties of oligoacene crystals from first principles," Phys. Rev. B93, 115206 (2016).

[11] Y. Li, P. Zolotavin, P. Doak, L. Kronik, J. B. Neaton, and D. Natelson, "Interplay of Bias-DrivenCharging and the Vibrational Stark Effect in Molecular Junctions," Nano Lett. 16, 1104 (2016).

[12] M. J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J. R.Deslippe, S. G. Louie, C. Yang, F. Weigend, J. B. Neaton, F. Evers, and P. Rinke, "GW100: BenchmarkingG0W0 for molecular systems," J. Chem. Theory Comput. 11, 5665 (2015).

[13] S. Refaely-Abramson, M. Jain, S. Sharifzadeh, J. B. Neaton, and L. Kronik, "Solid-state opticalabsorption from optimally tuned time-dependent range-separated hybrid density functional theory,"Phys. Rev. B 92, 081204(R) (2015).

[14] W. S. Drisdell, R. Poloni, T. M. McDonald, T. A. Pascal, L. F. Wan, C. Das Pemmaraju, B. Vlaisavljevich,S. O. Odoh, J. B. Neaton, J. R. Long, D. Prendergast, and J. B. Kortright, "Probing the mechanism of CO2capture in diamine-appended metal-organic frameworks using measured and simulated X-rayspectroscopy," Phys. Chem. Chem. Phys. 17, 21448 (2015).

[15] G. Li, T. Gordillo, Z.-F. Liu and J. B. Neaton, âEnergy level alignment of self-assembled linear chainsof benzenediamine on Au(111) from first principlesâ, Phys. Rev. B 93, 125429 (2016).

Negele John

Study of decuplet baryon resonances from lattice QCD Constantia Alexandrou, John W. Negele, Marcus Petschlies, Andrew V. Pochinsky, Sergey N. Syritsyn Journal-ref: Phys. Rev. D 93, 114515 (2016)

Nemeth Karoly

Fan Zhang, Károly Németh, Javier Bareño, Fulya Dogan, Ira D. Bloom and Leon L. Shaw: "Experimental and theoretical investigations of functionalized boron nitride as electrode materials for Li-ion batteries", RSC Adv., 2016,6, 27901-27914, http://pubs.rsc.org/en/content/articlelanding/2016/ra/c6ra03141b#!divAbstract

Newman David

Jean-Noel G. Leboeuf, Viktor K. Decyk, David E. Newman, Raul Sanchez, "Implementation of 2D domain decomposition in the UCAN gyrokinetic particle-in-cell code and resulting performance of UCAN2", Communications in Computational Physics 19, 205-225, January 2016.

Newman Gregory

Lindsey N. J., Kaven J. O., Davatzes N., and Newman G. A., 2016, Compartmentalization of the Coso East Flank Geothermal Field Images by 3-D Full-tensor MT inversion; Geophysical Journal International â in review. Petrov P. V. and Newman G. A., 2016,Multistep Inversion Workflow for 3D Long- Offset Damped Elastic Waves in the Fourier Domain; Geophysical Prospecting - in review.

Ng Cho-Kuen

T. Xin et al., âDesign of a High-bunch-charge 112-MHz Superconducting RF Photoemission Electron Source,â arXiv:1608.07758 [physics.acc-ph]. I. Pinayev et al., High-gradient High-charge CW Superconducting RF gun with CsK2Sb photocathode, https://arxiv.org/ftp/arxiv/papers/1511/1511.05595.pdf

Z . Wu, C.L. Lee, K.P. Wootton, C.-K. Ng, M.H. Qi, and R.J. England, "A Traveling-Wave Forward Coupler Design for A New Accelerating Mode in A Silicon Woodpile Accelerator," IEEE J. Sel. Topics Quantum Electron, Special Issue on Optical Waveguides: Technologies and Applications, 4400909 (2016).

T. Xin et al., âDesign of a High-bunch-charge 112-MHz Superconducting RF Photoemission Electron Source,â arXiv:1608.07758 [physics.acc-ph]. I. Pinayev et al., "High-gradient High-charge CW Superconducting RF gun with CsK2Sb photocathode," https://arxiv.org/ftp/arxiv/papers/1511/1511.05595.pdf.

Ng Esmond

Mathias Jacquelin, Yili Zheng, Esmond Ng, Kathy Yelick, symPACK: a Solver for Sparse Symmetric Matrices, SC'16 Research Poster

Price, S.F., M.J. Hoffman, J.A. Bonin, I.M. Howat, T.A Neumann, J. Saba, I. Tezaur, J. Guerber, D. Chambers, K.J. Evans, J. H. Kennedy, J. Lenaerts, W.H. Lipscomb, M. Perego, A. Salinger, R.S Tuminaro, M.R. Van Den Broeke, and S.M.J. Nowicki, 2016: An ice sheet model validation framework for the Greenland ice sheet. Geoscientific Model Development Discussions, doi:10.5194/gmd-2016-97.

Tuminaro, R., M. Perego, I. Tezaur, A. Salinger, and S.F. Price, 2016: A Matrix Dependent/Algebraic Multigrid Approach for Extruded Meshes With Applications to Ice Sheet Modeling. SIAM J. Sci. Comput. (in press).

Cornford, S., D.F. Martin, V. Lee, A. J. Payne and E. G. Ng, "Adaptive mesh refinement versus subgrid friction interpolation in simulations of Antarctic ice dynamics", Annals of Glaciology (in press), doi:10.1017/aog.2016.13, https://www.cambridge.org/core/article/adaptive-mesh-refinement-versus-subgrid-friction- interpolation-in-simulations-of-antarctic-ice- dynamicsE4C4E3039F1A310AF74EBF9C77A2447E.

Asay-Davis, X.S., S.L. Cornford, G. Durand, B.K. Galton-Fenzi, R.M. Gladstone, G.H. Gudmundsson, T. Hattermann, D.M. Holland, D. Holland, P.R. Holland, D.F. Martin, P. Mathiot, F. Pattyn, and H. Seroussi, 2016, Experimental design for three interrelated marine ice sheet and ocean model intercomparison projects: MISMIP v. 3 (MISMIP+), ISOMIP v. 2 (ISOMIP+) and MISOMIP v. 1 (MISOMIP1), Geoscientific Model Development, (9), doi:10.5194/gmd-9-2471-2016.

Nogales Eva

Kellogg EH*, Howes S.*, Ti SH., Kapoor T., Chacon P., and Nogales E. (2016) Near-atomic cryo-EM structure of PRC1 bound to the microtubule. PNAS Aug 4; 113(34):9430-9.

Kellogg EH., Hejab N., Howes S., Northcote P., Miller JH., Diaz FJ., Downing KH. and Nogales E. (2016-) Insights into the distinct mechanisms of action of taxane and non-taxane microtubule stabilizers from cryo-EM structures. Cell May 22;157(5): 1117â1129.

He Y, Yan C, Fang J, Inouye C, Tjian R, Ivanov I, Nogales E. (2016) Near-atomic resolution visualization of human transcription promoter opening. Nature May 11;533(7603):359-65 (Journal Cover)

Louder RK, He Y, LÃpez lanco JR, Fang J, ChacÃn, Nogales E (2016) Structure of promoter-bound TFIID and model of human pre-initiation complex assembly. Nature Mar 31;531(7596):604-9. (Journal Cover)

Notaro Michael

Mao, J., W. Fu, X. Shi, D.M. Ricciuto, J.B. Fisher, R.E. Dickinson, Y. Wei, W. Shem, S. Piao, K. Wang, C.R. Schwalm, H. Tian, M. Mu, A. Arain, P. Ciais, R. Cook, Y. Dai, D. Hayes, F.M. Hoffman, M. Huang, S. Huang, D.N. Huntzinger, A. Ito, A. Jain, A.W. King, H. Lei, C. Lu, A.M. Michalak, N. Parazoo, C. Peng, S. Peng, B. Poulter, K. Schaefer, E. Jafarov, P.E. Thornton, W. Wang, N. Zeng, Z. Zeng, F. Zhao, Q. Zhu, and Z. Zhu., 2015: Disentangling climatic and anthropogenic controls on global terrestrial evapotranspiration trends. Environmental Research Letters, 10, 094008.

Nugent Peter

"Eliminating the optical depth nuisance from the CMB with 21 cm cosmology", Adrian Liu, et al. (2016) Physical Review D, Volume 93, Issue 4, id.043013.

"Spherical Harmonic Analyses of Intensity Mapping Power Spectra", Adrian Liu, et al. (2016) Astrophysical Journal submitted.

"Imaging an 80 AU Radius Dust Ring Around the F5V Star HD 157587", Maxwell A. Millar-Blanchaer, Jason Wang, et al. (2016) Astronomical Journal submitted.

"Two Transiting Low Density Sub-Saturns From K2", Eric Petigura et al. (2016), Astrophysical Journal, 818:36.

O'Brien Travis

1. Ashouri, H. et al. Evaluation of NASA's MERRA Precipitation Product in Reproducing the Observed Trend and Distribution of Extreme Precipitation Events in the United States. J. Hydrometeorol. 17, 693â711 (2016).

2. Easterling, D. R., Kunkel, K. E., Wehner, M. F. & Sun, L. Detection and attribution of climate extremes in the observed record. Weather Clim. Extrem. 11, 17â27 (2016).

3. Grotjahn, R. et al. North American extreme temperature events and related large scale meteorological patterns: a review of statistical methods, dynamics, modeling, and trends. Clim. Dyn. 46, 1151â1184 (2016). Jeon, S., Paciorek, C. J. & Wehner, M. F. Quantile-based bias correction and uncertainty quantification of extreme event attribution statements. Weather Clim. Extrem. 1â9 (2016). doi:10.1016/j.wace.2016.02.001

4. O'Brien, T. A., Kashinath, K., Cavanaugh, N. R., Collins, W. D. & O'Brien, J. P. A fast and objective multidimensional kernel density estimation method: fastKDE. Comput. Stat. Data Anal. 101, 148â160 (2016).

5. OâBrien, T. A. et al. Resolution dependence of precipitation statistical fidelity in hindcast simulations. J. Adv. Model. Earth Syst. 8, 976â990 (2016).

6. Pall, P., Wehner, M. & Stone, D. in Dynamics and Predictability of Large- Scale, High-Impact Weather and Climate Events 2, 37â46 (2016).

7. Rauscher, S. A. et al. A multimodel intercomparison of resolution effects on precipitation: simulations and theory. Clim. Dyn. In Press, (2016).

8. Shiogama, H. et al. Predicting future uncertainty constraints on global warming projections. Sci. Rep. 6, 18903 (2016).

9. Shiogama, H. et al. Attributing Historical Changes in Probabilities of Record-Breaking Daily Temperature and Precipitation Extreme Events. SOLA 12, 225â231 (2016).

10. Strazzo, S. E. et al. The influence of model resolution on the simulated sensitivity of North Atlantic tropical cyclone maximum intensity to sea surface temperature. J. Adv. Model. Earth Syst. 6, 513â526 (2016).

11. Tebaldi, C. & Wehner, M. Benefits of mitigation for future heat extremes under RCP4.5 compared to RCP8.5. Clim. Change In Press, (2016).

12. Titley, D. W. et al. Attribution of Extreme Weather Events in the Context of Climate Change. (National Academies Press, 2016). doi:10.17226/21852

13. Wehner, M. F., Reed, K. A. & Zarzycki, C. M. in Hurricanes and Climate Change (eds. Collins, J. & Walsh, K.) (Springer, 2016). (2015 pubs that were published after our 2016 ERCAP request was submitted; not listed as refereed pubs in the 2016 request):

14. Stone, D. A. & Hansen, G. Rapid systematic assessment of the detection and attribution of regional anthropogenic climate change. Clim. Dyn. (2015). doi:10.1007/s00382-015-2909-2

15. Martini, M. N., Gustafson, W. I., OâBrien, T. A. & Ma, P. L. Evaluation of tropical channel refinement using MPAS-A aquaplanet simulations. J. Adv. Model. Earth Syst. 7, 1351â1367 (2015).

16. Prabhat et al. in Computer Analysis of Images and Patterns, CAIP 2015, Pt II 9257, 426â436 (2015). 17. Paciorek, C. J. et al. Parallelizing Gaussian Process Calculations in R. J. Stat. Softw. 63, 200â206 (2015).

Oefelein Joseph

A. M. Ruiz, G. Lacaze, B. Corriton, J. H. Frank, and J. C. Oefelein. Nozzle flow dynamics and boundary conditions in the Yale-Sandia turbulent opposed jet flame configuration. Combustion and Flame, 2017. Submitted.

J. Ling, A. Ruiz, G. Lacaze, and

J. C. Oefelein. Uncertainty analysis and data-driven model advances for a jet-in-cross-flow. Journal of Turbomachinery, 2016. In press.

J. C. Oefelein. Dynamics of gas-liquid interfaces in high-pressure systems. 24th International Congress of Theoretical and Applied Mechanics, Invited Topical Lecture and Paper, August 21-26 2016. Montreal, Canada.

A. M. Ruiz, G. Lacaze, J. C. Oefelein, R. Mari, B. Cuenot, L. Selle, and T. Poinsot. A numerical benchmark for high-reynolds number supercritical flows with large density gradients. AIAA Journal, 54(5):1445â1460, 2016.

Ogut Serdar

1) Linda Hung, Felipe H. de Jornada, Jaime Souto-Casares, James R. Chelikowsky, Steven G. Louie, and Serdar Ogut, "Excitation spectra of aromatic molecules within a real-space GW-BSE formalism: Role of self- consistency and vertex corrections", Phys. Rev. B 94, 085125 (2016).

2) Liang Hong, Robert F. Klie, and Serdar Ogut, "First-principles study of size- and edge-dependent properties of MXene nanoribbons", Phys. Rev. B 93, 115412 (2016).

3) Q. Qiao, Y. Zhang, R. Contreras-Guerrero, R. Droopad, S. T. Pantelides, S. J. Pennycook, S. Ogut, and Robert F. Klie, "Direct Observation of oxygen- vacancy-enhanced polarization in SrTiO3-buffered ferroelectric BaTiO3 film on GaAs", Appl. Phys. Lett. 107, 201604 (2015).

Oliker Leonid

Hongzhang Shan, Kenneth McElvain, Calvin Johnson, Samuel Williams, W. Erich Ormand, "Parallel Implementation and Performance Optimization of the Configuration-Interaction Method", Supercomputing (SC), November 2015,

Abhinav Sarje, Sukhyun Song, Douglas Jacobsen, Kevin Huck, Jeffrey⦠more authors » "Parallel Performance Optimizations on Unstructured Mesh-Based Simulations", Procedia Computer Science, 1877-0509, June 2015, 51:2016-2025, doi: 10.1016/j.procs.2015.05.466

Hongzhang Shan, Samuel Williams, Wibe de Jong, Leonid Oliker, "Thread-Level Parallelization and Optimization of NWChem for the Intel MIC Architecture", Programming Models and Applications for Multicores and Manycores (PMAM),February 2015,

S. Song and J. K. Hollingsworth, âComputationâcommunication overlap and parameter auto-tuning for scalable parallel 3-D FFTâ, Journal of Computational Science, (December 2015).

Evangelos Georganas, Aydın Buluç, Jarrod Chapman, Steven Hofmeyr, Chaitanya Aluru, Rob Egan, Leonid Oliker, Daniel Rokhsar and Katherine Yelick, "HipMer: An Extreme-Scale De Novo Genome Assembler". 27th ACM/IEEE International Conference on High Performance Computing, Networking, Storage and Analysis (SC 2015), Austin, TX, USA, November 2015.

Evangelos Georganas, Aydın Buluç, Jarrod Chapman, Leonid Oliker, Daniel Rokhsar and Katherine Yelick, "merAligner: A Fully Parallel Sequence Aligner". 29th IEEE International Parallel & Distributed Processing Symposium (IPDPS 2015), Hyderabad, INDIA, May 2015.

Omelchenko Yuri

Omelchenko, Y.A. and H. Karimabadi, Parallel Asynchronous Hybrid Simulations of Strongly Inhomogeneous Plasmas, Proc. of the 2014 Winter Simulation Conference, 3435-3446, 2015.

Ong Shyue Ping

1. Iek-Heng Chu, Han Nguyen, Sunny Hy, Yuh-Chieh Lin, Zhenbin Wang, Zihan Xu, Zhi Deng, Ying Shirley Meng and Shyue Ping Ong, âInsights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Studyâ, ACS Appl. Mater. Interfaces, 2016, 8 (12), pp 7843â7853, doi:10.1021/acsami.6b00833.

2. Zhi Deng, Zhuoying Zhu, Iek-Heng Chu, and Shyue Ping Ong, âData-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductorsâ, ACS Chem. Mater., 2016 DOI: 10.1021/acs.chemmater.6b02648.

Orginos Kostas

1) Controlling Excited-State Contamination in Nucleon Matrix Elements Boram Yoon (Los Alamos) et al.. Feb 24, 2016. 22 pp. Published in Phys.Rev. D93 (2016) no.11, 114506

2) Deflation as a Method of Variance Reduction for Estimating the Trace of a Matrix Inverse Arjun Singh Gambhir (Jefferson Lab & William-Mary Coll.), Andreas Stathopoulos (William-Mary Coll.), Kostas Orginos (Jefferson Lab & William-Mary Coll.). Mar 18, 2016. 21 pp. JLAB-THY-16-2291 e-Print: arXiv:1603.05988 [hep-lat] Submitted to: SIAM journal of scientific computing

Ovchinnikov Mikhail

Hagos, S. M., Feng, Z., Burleyson, C. D., Zhao, C., Martini, M. N, Berg L. K., 2016: Moist process biases in simulations of the Madden-Julian Oscillation episodes observed during the AMIE/DYNAMO field campaign. J. of Climate, 29, 1091-1077. DOI: 10.1175/JCLI-D-15-0349.1

Ahmed, F., C. Schumacher, Z. Feng, and S. Hagos: 2016: A retrieval of tropical latent heating using 3D structure of precipitation features. J. Appl. Meteor. Clim., 55, 1965-1982, DOI: 10.1175/JAMC-D- 15-0038.1. Qian, Y, H Yan, L Berg, S Hagos, Z Feng, B. Yang, and M Huang, 2016: Assessing impacts of PBL, surface layer and shallow convection schemes on the PBL processes and cloud initiation over the Tropical Ocean using observations from AMIE/DYNAMO. J. of Climate, in press.

Ozolins Vidvuds

Hyung-Seok Kim, John B. Cook, Hao Lin, Jesse S. Ko, Sarah H. Tolbert, Vidvuds Ozolins, and Bruce Dunn, âThe Use of Oxygen Vacancies to Enhance the Charge Storage Properties of MoO3-x,â Nature Materials, in press (2016).

Zhaoyang Lin, Anxiang Yin, Yi Xia, Qiyuan He, Vidvuds Ozolins, Yu Huang, and Xiangfeng Duan, âSymmetry-mismatched epitaxy in solution phase synthesized two-dimensional nanocrystals,â Scientific Reports, in press (2016).

Jiangang He, Maximilian Amsler, Yi Xia, S. Shahab Naghavi, Vinay I. Hegde, Shiqiang Hao, Stefan Goedecker, Vidvuds Ozolins, and Chris Wolverton, âUltralow Thermal Conductivity in Full Heusler Semiconductors,â Physical Review Letters 117, 046602 (2016). URL: http://dx.doi.org/10.1103/PhysRevLett.117.046602.

Zhi-Quan Huang, Wei-Chih Chen, Feng-Chuan Chuang, Eric H. Majzoub, and Vidvuds Ozolins, âFirst-principles calculated decomposition pathways for LiBH4 nanoclusters,â Scientific Reports 6, 26056 (2016). URL: http://dx.doi.org/10.1038/srep26056.

Xu Lu, Donald T. Morelli, Yuxing Wang, Wei Lai, Yi Xia, and Vidvuds Ozolins, âPhase Stability, Crystal Structure, and Thermoelectric Properties of Cu12Sb4S13âxSex Solid Solutions,â Chemistry of Materials 28 (6), 1781-1786 (2016). URL: http://dx.doi.org/10.1021/acs.chemmater.5b04796.

J. W. Doak, C. Wolverton, and V. Ozolins, âVibrational contributions to the phase stability of PbS-PbTe alloys,â Physical Review B 92, 174306 (2015). URL: http://dx.doi.org/10.1103/PhysRevB.92.174306.

Paesani Francesco

D. Damasceno Borges, S. Devautour-Vinot, H. Jobic, J. Ollivier, F. Nouar, R. Semino, T. Devic, C. Serre, F. Paesani, G. Maurin, âProton transport in a highly conductive porous zirconium-based metal-organic framework: Molecular insightâ, Angew. Chem. Int. Ed. 55, 3919 (2016). Z.L. Terranova, F. Paesani, âThe effects of framework dynamics on the behavior of water adsorbed in the [Zn(l-L)(Cl)] and Co-MOF-74 metal-organic frameworksâ, Phys. Chem. Chem. Phys. 18, 8196 (2016). C. Huy Pham, J. Cirera, F. Paesani, âMolecular mechanisms of spin crossover in the {Fe(pz) [Pt(CN)4]} metal-organic framework upon water adsorptionâ, J. Am. Chem. Soc. 138, 6123 (2016).

Palczewski Tomasz

Authors: IceCube Collaboration: M. G. Aartsen et al. (311 authors) Title: Evidence for Astrophysical Muon Neutrinos from the Northern Sky with IceCube Ref.: Physical Review Letters 115 (2015) 081102, 20 August 2015 [arXiv:1507.04005 [astro- ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: A Combined Maximum-Likelihood Analysis of the High-Energy Astrophysical Neutrino Flux Measured with IceCube Ref.: Astrophysical Journal 809 (2015) 98, 10 August 2015 [arXiv:1507.03991 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Searches for Time-Dependent Neutrino Sources with IceCube Data from 2008 to 2012 Ref.: Astrophysical Journal 807 (2015) 46, 1 July 2015 [arXiv:1503.00598 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Measurement of the Atmospheric nue Spectrum with IceCube Ref.: Physical Review D91 (2015) 122004, 29 June 2015 [arXiv:1504.03753 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Searches for Small-Scale Anisotropies from Neutrino Point Sources with Three Years of IceCube Data Ref.: Astroparticle Physics 66 (2015) 39-52, June 2015 [arXiv:1408.0634 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Search for Prompt Neutrino Emission from Gamma-Ray Bursts with IceCube Ref.: Astrophysical Journal Letters 805 (2015) L5, 20 May 2015 [arXiv:1412.6510 [astro- ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Flavor Ratio of Astrophysical Neutrinos above 35 TeV in IceCube Ref.: Physical Review Letters 114 (2015) 171102, 28 April 2015 [arXiv:1502.03376 [astro- ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Determining Neutrino Oscillation Parameters from Atmospheric Muon Neutrino Disappearance with Three Years of IceCube DeepCore Data Ref.: Physical Review D91 (2015) 072004, 7 April 2015 [arXiv:1410.7227 [hep-ex]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Development of a General Analysis and Unfolding Scheme and its Application to Measure the Energy Spectrum of Atmospheric Neutrinos with IceCube Ref.: European Physical Journal C75 (2015) 116, March 2015 [arXiv:1409.4535 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Multipole Analysis of IceCube Data to Search for Dark Matter Accumulated in the Galactic Halo Ref.: European Physical Journal C75 (2015) 20, January 2015 [arXiv:1406.6868 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: The IceProd Framework: Distributed Data Processing for the IceCube Neutrino Observatory Ref.: Journal of Parallel and Distributed Computing 75 (2015) 198-211, January 2015 [arXiv:1311.5904 [cs.DC]]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Anisotropy in Cosmic-Ray Arrival Directions in the Southern Hemisphere with Six Years of Data from the IceCube Detector Ref.: Astrophysical Journal 826 (2016) 220; e-print archive arXiv:1603.01227 [astro-ph.HE]

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Constraints on Ultra-High-Energy Cosmic Ray Sources from a Search for Neutrinos Above 10 PeV with IceCube Ref.: Submitted to Physical Review Letters; e-print archive arXiv:1607.05886 [hep-ex], 20 July 2016

Authors: IceCube Collaboration: M. G. Aartsen et al. Title: Observation and Characterization of a Cosmic Muon Neutrino Flux from the Northern Hemisphere Using Six Years of IceCube Data Ref.: Submitted to the Astrophysical Journal; e-print archive arXiv:1607.08006 [astro-ph.HE], 27 July 2016

Palsson Bernhard

[1] OâBrien EJ, Utrilla J, Palsson BO. Quantification and Classification of E. coli Proteome Utilization and Unused Protein Costs across Environments. PLoS Comput Biol. Public Library of Science; 2016;12: e1004998. doi:10.1371/journal.pcbi.1004998

[2] Brunk E, Mih N, Monk J, Zhang Z, OâBrien EJ, Bliven SE, et al. Systems biology of the structural proteome. BMC Syst Biol. 2016;10: 26. doi:10.1186/s12918-016-0271-6

[3] Mih N, Brunk E, Bordbar A, Palsson BO. A Multi-scale Computational Platform to Mechanistically Assess the Effect of Genetic Variation on Drug Responses in Human Erythrocyte Metabolism. PLoS Comput Biol. 2016;12: e1005039. doi:10.1371/journal.pcbi.1005039

[4] Utrilla J, OâBrien EJ, Chen K, McCloskey D, Cheung J, Wang H, et al. Global Rebalancing of Cellular Resources by Pleiotropic Point Mutations Illustrates a Multi-scale Mechanism of Adaptive Evolution. Cell Syst. 2016;2: 260â271. doi:10.1016/j.cels.2016.04.003

[5] Yang L, Ma D, Ebrahim A, Lloyd CJ, Saunders MA, Palsson BO. solveME: fast and reliable solution of nonlinear ME models. BMC Bioinform. 2016. Accepted.

Pankin Alexei

-- A. Pankin, J. Hughes, M. Greenwald, A. Kritz, and T. Rafiq, Anomalous transport in the H-mode pedestal of Alcator C-Mod discharges. Accepted for publication in Nuclear Fusion, 2016.

-- J R King, A Y Pankin, S E Kruger, and P B Snyder, The impact of collisionality, FLR, and parallel closure effects on instabilities in the tokamak pedestal: Numerical studies with the NIMROD code. Physics of Plasmas, 23:062123, 2016.

-- J.R. King, K.H. Burrell, A.M. Garofalo, R.J. Groebner, S.E. Kruger, A.Y. Pankin, and P.B. Snyder, NIMROD modeling of quiescent H-mode: reconstruction considerations and saturation mechanism.(Accepted to Nuclear Fusion), 2016.

-- A. Pankin, J. King, S. Kruger, U. Shumlak, S. Taheri, and E. Held., Interpretive analysis of residual anomalous transport in the H-mode pedestal region of Alcator C-Mod tokamak. In Proc. of Transport Task Force Meeting (March 29-April 1, 2016; Denver, CO), 2016.

-- A. Pankin, J. Hughes, M. Greenwald, A. Kritz, T. Rafiq, and the EPSI Team, Anomalous transport in the Alcator C-Mod H-mode pedestal. In Proc. of H-mode workshop (October 19-21, 2015, Garching, Germany), 2015.

-- A.Y. Pankin, A.M. Garofalo, B.A. Grierson, A.H. Kritz, and T. Rafiq., Extending the validation of Multi-Mode Model for anomalous transport to high poloidal beta DIII-D discharges. Submitted for publication in Proc. of the 26th IAEA Fusion Energy Conference (Kyoto, Japan), 2016.

-- A. Pankin, A. Garofalo, A. Kritz, T. Rafiq, and J. Weiland, Anomalous transport in high beta poloidal DIII-D discharges. In Proc. of EU-US TTF meeting (September 5-8, 2016, Leysin, Switzerland), page JP12.00084, 2015.

-- M. Yokoyama, R. Seki, C. Suzuki, M. Sato, A. Shimizu, M. Emoto, S. Murakami, M. Osakabe, T.Ii. Tsujimura, Y. Yoshimura, K. Ogawa, S. Satake, Y. Suzuki, T. Goto, K. Ida, N. Pablant, D. Gates, A.Y. Pankin, F. Warmer, P. Vincenzi, Numerical Simulation Reactor Research Project, and LHD Experiment Group. Extended capability of the integrated transport analysis suite, Task3d-a, for LHD experiment, and its impacts on facilitating stellarator-heliotron research. Submitted for publication in Proc. of the 26th IAEA Fusion Energy Conference (Kyoto, Japan), 2016.

Pantelides Sokrates

[1] M. D. Kapetanakis, W. Zhou, M. P. Oxley, J. Lee, M. P. Prange, S. J. Pennycook, J. C. Idrobo, S. T. Pantelides, Low-loss electron energy loss spectroscopy: An atomic-resolution complement to optical spectroscopies and application to graphene, Phys. Rev. B 92, 125147 (2015).

[2] M. P. Oxley, M. D. Kapetanakis, W. Zhou, J.-C. Idrobo, and S. T. Pantelides, Low-Loss Imaging of Defect Structures in Two Dimensional Materials Using Aberration Corrected Scanning Trans-mission Electron Microscopy, Micros. Microanal. 22, 1410 (2016).

[3] M. D. Kapetanakis, W. Zhou, M. P. Oxley, J. Lee, M. P. Prange, S. J. Pennycook, J.-C. Idrobo, Sokrates T. Pantelides, Signatures of distinct impurity configurations in atomic-resolution valence electron-energy-loss spectroscopy: Application to graphene, under review in Phys. Rev. B.

[4] K. Yin, Y.-Y. Zhang, Y. Zhou, L. Sun, M. F. Chisholm, S. T. Pantelides, and W. Zhou, Unsup-ported single-atom-thick copper oxide manolayers, under review at 2D Materials

[5] Y. S. Puzyrev, X. Shen, and S. T. Pantelides, âPrediction of giant thermoelectric efficiency in crystals with interlaced nanostructureâ, Nano Letters 16, 121 (2016).

[6] W. Zhou, K. Yin, C. Wang, Y. Y. Zhang, T. Xu, A. Borisevich, L. Sun, J. C. Idrobo, M. F. Chisholm, S. T. Pantelides, R. F. Klie, and A. R. Lupini, âThe observation of square ice in graphene questionedâ, Nature 528, E1-E2 (December 24, 2015) [No acknowledgements were allowed in this paper].

[7] L. Huang, Y.-F. Zhang, Y.-Y. Zhang, W. Xu, Y. Que, E. Li, J.-B. Pan, Y.- L. Wang, Y. Liu, Z.-X. Du, S. T. Pantelides, and H.-J. Gao, Sequence of silicon monolayer structures grown on a Ru sur-face: from a herringbone structure to silicone, under review at Nature Communications.

[8] Q. He, S. Ghosh, E. J. Moon, S. J. May, A. R. Lupini, S. T. Pantelides, and A. Y. Borisevich, Tracking BO6 Coupling in Perovskite Superlattices to Engineer Magnetic Interface Behavior, Mi-cros. Microanal. 22 (Suppl 3), 904 (2016).

[9] E. J. Moon, Q. He, S. Ghosh, B. J. Kirby, S. T. Pantelides, A. Y. Borisevich, and S. J. May, Oc-tahedral rotations to engineer local magnetization in isovalent manganite superlattices, manuscript in preparation (2016).

[10] M. Turo, X. Shen, N. Brandon, S. Castillo, A. Fall, Amadou, S. T. Pantelides, and J. E. Mac-donald, âDual-Mode Crystal-Bound and X-Type Passivation of Quantum Dotsâ, Chemical Commu-nications, in press (2016).

[11] G. D. Barmparis, Y. S. Puzyrev, X.-G. Zhang, and S. T. Pantelides, Theory of inelastic mul-tiphonon scattering and carrier capture by defects in semiconductors â Application to capture cross sections, Phys. Rev. B 92, 214111 (2015).

[12] S. Mukherjee, Y.Puzyrev, J. Chen, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, Hot-Carrier Degradation in GaN HEMTs Due to Substitutional Iron and Its Complexes, IEEE T. Electron Dev. 63, 1486 (2016).

Patton Edward

Patton, E. G., P. P. Sullivan, R. H. Shaw, J. J. Finnigan, J. C. Weil, 2016: Atmospheric stability influences on coupled boundary layer and canopy turbulence, Journal of the Atmospheric Sciences, 73, pp. 1621-1647, doi: 10.1175/JAS-D-15-0068.1 See: http://www2.mmm.ucar.edu/people/patton/documents/patton_et_al.JAS.2016.pdf

Pau George Shu Heng

G. S. H. Pau, C. Shen, W. J. Riley, Y. Liu, Accurate and efficient prediction of fine-resolution hydrologic and carbon dynamic simulations from coarse-resolution models. Water Resour Res, 52(2), 791 â 812, 2016.

G. S. H. Pau, S. Finsterle, Y. Zhang, Fast high-resolution prediction of multi-phase flow in fractured formations. Advances in Water Resources 88, 80-85, 2016.

Y. Zhang, Y. Liu, G. S. H. Pau, S. Oladyshkin, S. Finsterle, Evaluation of multiple reduced-order models to enhance confidence in global sensitivity analyses. International Journal of Greenhouse Gas Control 49: 217-226, 2016.

Perahia Dvora

Anupriya Agrawal, Dvora Perahia, and Gary S. Grest Cluster Morphology-Polymer Dynamics Correlations in Sulfonated Polystyrene Melts: Computational Study, Phys. Rev. Lett. 116, 158001, 2016

K. Michael Salerno, Anupriya Agrawal, Dvora Perahia, and Gary S. Grest Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies Phys. Rev. Lett. 116, 058302, 2016

Dipak Aryal, Dvora Perahia and Gary S. Grest Solvent controlled ion association in structured copolymers: Molecular dynamics simulations in dilute solutions, J. Chem. Phys. 143, 124905, 2015

Perazzo Amedeo

R. Mishra, F. Fiuza and S. Glenzer "Enhanced ion acceleration in transition from opaque to transparent plasmas"

Sierra RG, Gati C, Laksmono H, Dao EH, Gul S, Fuller F, Kern J, Chatterjee R, Ibrahim M, Brewster AS, Young ID, Michels-Clark T, Aquila A, Liang M, Hunter MS, Koglin JE, Boutet S, Junco EA, Hayes B, Bogan MJ, Hampton CY, Puglisi EV, Sauter NK, Stan CA, Zouni A, Yano J, Yachandra VK, Soltis SM, Puglisi JD, DeMirci H (1 Jan 2016): Concentric-flow electrokinetic injector enables serial crystallography of ribosome and photosystem II. Nat. Methods 13, 59-62. [PMID:26619013] [PMC reprint: PMC4890631]

Perdew John

[1] J. Sun, R.C. Remsing, Y. Zhang, Z. Sun, A. Ruzsinszky, H. Peng, Z. Yang, A. Paul, U. Waghmare,X. Wu, M.L. Klein, and J.P. Perdew, Accurate First-Principles Structures and Energies of Diversely-Bonded Systems from an Efficient Density Functional, Nature Chemistry 8. 831-836 (2016). [10.1038/nchem.2535]. With a News and Views comment from Roberto Car on pages 820-821.

[2] H. Peng, Z. Yang. J. Sun, and J.P. Perdew, Versatile van der Waals Density Functional from a Meta-Generalized Gradient Approximation, Physical Review X, to appear.

[3] J. E. Bates, S. Larrichia, A. Ruzsinszky, Nonlocal Energy-Optimized Kernel: Recovering Second-order Exchange in the Homogeneous Electron Gas, Phys. Rev. B. 93, 045119 (2016).

[4] L. Yu, A. Ruzsinszky, and J.P. Perdew, Bending Two-Dimensional Materials to Control Charge Localiization and Fermi-Level Shift, Nano Letters 16, 2444-2449 (2016).

Perlmutter Saul

D. Rubin, et al., UNITY: Confronting Supernova Cosmology's Statistical and Systematic Uncertainties in a Unified Bayesian Framework, Astrophysical Journal, 813, 137, 2015

Persson Kristin

1. Canepa, P.; Jayaraman, S.; Cheng, L.; Rajput, N. N.; Richards, W. D.; Gautam, G. S.; Curtiss, L. A.; Persson, K. A.; Ceder, G. Elucidating the Structure of the Magnesium Aluminum Chloride Complex Electrolyte for Magnesium-Ion Batteries. Energy Environ. Sci. 2015, 8 (12), 3718â3730.

2. Han, S.-D.; Rajput, N. N.; Qu, X.; Pan, B.; He, M.; Ferrandon, M. S.; Liao, C.; Persson, K. A.; Burrell, A. K. Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes. ACS Applied Materials & Interfaces 2016.

3. Liu, M.; Jain, A.; Rong, Z.; Qu, X.; Canepa, P.; Malik, R.; Ceder, G.; Persson, K. Evaluation of Sulfur Spinel Compounds for Multivalent Battery Cathode Applications. Energy Environ. Sci. 2016.

4. Qu, X.; Persson, K. A. Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential. Journal of Chemical Theory and Computation 2016.

5. Sa, N.; Wang, H.; Proffit, D. L.; Lipson, A. L.; Key, B.; Liu, M.; Feng, Z.; Fister, T. T.; Ren, Y.; Sun, C.-J.; et al. Is Alpha-V2O5 a Cathode Material for Mg Insertion Batteries? Journal of Power Sources 2016, 323, 44â50.

6. Sun, X.; Bonnick, P.; Duffort, V.; Liu, M.; Rong, Z.; Persson, K. A.; Ceder, G.; Nazar, L. F. A High Capacity Thiospinel Cathode for Mg Batteries. Energy Environ. Sci. 2016, 9 (7), 2273â2277.

7. Zhou, L.; Yan, Q.; Yu, J.; Jones, R. J. R.; Becerra-Stasiewicz, N.; Suram, S. K.; Shinde, A.; Guevarra, D.; Neaton, J.; Persson, K.; et al. Stability and Self-Passivation of Copper Vanadate Photoanodes under Chemical, Electrochemical, and Photoelectrochemical Operation. Phys. Chem. Chem. Phys. 2016.

8. Gautam, G. S.; Canepa, P.; Richards, W. D.; Malik, R.; Ceder, G. Role of Structural H2O in Intercalation Electrodes: The Case of Mg in Nanocrystalline Xerogel-V2O5. Nano Letters 2016, 16 (4), 2426â2431.

9. Kee Sung Han, Nav Nidhi Rajput, M. Vijayakumar, Xiaoliang Wei, Wei Wang, Jian Zhi Hu, Kristin A. Persson and Karl T. Mueller, The Journal of Physical Chemistry C, 2016 under review.

10. Niya Sa, Nav Nidhi Rajput, Hao Wang, Baris Key, Magali Ferrandon, Venkat Srinivasan, Kristin A. Persson, Anthony K. Burrell, John T. Vaughey, RSC advances, 2016 under review.

1. Chen, W.; Pöhls, J.-H.; Hautier, G.; Broberg, D.; Bajaj, S.; Aydemir, U.; Gibbs, Z. M.; Zhu, H.; Asta, M.; Snyder, G. J.; et al. Understanding Thermoelectric Properties from High-Throughput Calculations: Trends, Insights, and Comparisons with Experiment. Journal of Materials Chemistry C 2016, 4 (20), 4414â4426.

2. Ding, H.; Dwaraknath, S. S.; Garten, L.; Ndione, P.; Ginley, D.; Persson, K. A. Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection. ACS Applied Materials & Interfaces 2016, 8 (20), 13086â13093.

3. Dunstan, M. T.; Jain, A.; Liu, W.; Ong, S. P.; Liu, T.; Lee, J.; Persson, K.; Scott, S.; Dennis, J.; Grey, C. P. Large Scale Computational Screening and Experimental Discovery of Novel Materials for High Temperature CO2 Capture. Energy Environ. Sci. 2016.

4. Hill, J.; Mulholland, G.; Persson, K.; Seshadri, R.; Wolverton, C.; Meredig, B. Materials Science with Large-Scale Data and Informatics: Unlocking New Opportunities. MRS Bulletin 2016, 41 (5), 399â409.

5. Jain, A.; Persson, K. A.; Ceder, G. Research Update: The Materials Genome Initiative: Data Sharing and the Impact of Collaborative Ab Initio Databases. APL Materials 2016, 4 (5), 53102.

6. Jain, A.; Shin, Y.; Persson, K. A. Computational Predictions of Energy Materials Using Density Functional Theory. Nature Reviews Materials 2016, 1, 15004.

7. Liu, M.; Jain, A.; Rong, Z.; Qu, X.; Canepa, P.; Malik, R.; Ceder, G.; Persson, K. Evaluation of Sulfur Spinel Compounds for Multivalent Battery Cathode Applications. Energy Environ. Sci. 2016.

8. Niu, K.-Y.; Liu, M.; Persson, K. A.; Han, Y.; Zheng, H. Strain-Mediated Interfacial Dynamics During Au- PbS Core-Shell Nanostructure Formation. ACS Nano 2016, 10 (6), 6235â6240.

9. Petousis, I.; Chen, W.; Hautier, G.; Graf, T.; Schladt, T. D.; Persson, K. A.; Prinz, F. B. Benchmarking Density Functional Perturbation Theory to Enable High-Throughput Screening of Materials for Dielectric Constant and Refractive Index. Phys. Rev. B 2016, 93 (11), 115151.

10. Shin, Y.; Ding, H.; Persson, K. A. Revealing the Intrinsic Li Mobility in the Li2MnO3 Lithium-Excess Material. Chemistry of Materials 2016, 28, 2081â2088.

11. Yan, A.; Chen, W.; Ophus, C.; Ciston, J.; Lin, Y.; Persson, K.; Zettl, A. Identifying Different Stacking Sequences in Few-Layer CVD-Grown MoS2 by Low-Energy Atomic-Resolution Scanning Transmission Electron Microscopy. Phys. Rev. B 2016, 93 (4), 41420.

12. Shin, Y.; Persson, K. A., Surface Morphology and Surface Stability against Oxygen Loss of the Li-excess Li2MnO3 Cathode Material as a function of Li concentration. (2016) in press.

13. Aydemir, U.; Pohls, J.-H.; Zhu, H.; Hautier, G.; Bajaj, S.; Gibbs, Z. M.; Chen, W.; Li, G.; Ohno, S.; Broberg, D.; Kang, S. D,; Asta, M.; Ceder, G.; White, M. A.; Persson, K.; Jain, A.; Snyder, G.S. YCuTe2: A Member of a New Class of Thermoelectric Materials with CuTe4-Based Layered Structure. J. Mater. Chem. A 2016, 4 (7), 2461â2472.

1. Chen, W.; Pöhls, J.-H.; Hautier, G.; Broberg, D.; Bajaj, S.; Aydemir, U.; Gibbs, Z. M.; Zhu, H.; Asta, M.; Snyder, G. J.; et al. Understanding Thermoelectric Properties from High-Throughput Calculations: Trends, Insights, and Comparisons with Experiment. Journal of Materials Chemistry C, 4 (20), 44144426 (2016).

2. Ding, H.; Dwaraknath, S. S.; Garten, L.; Ndione, P.; Ginley, D.; Persson, K. A. Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection. ACS Applied Materials & Interfaces, 8 (20), 13086 13093 (2016).

3. Dunstan, M. T.; Jain, A.; Liu, W.; Ong, S. P.; Liu, T.; Lee, J.; Persson, K.; Scott, S.; Dennis, J.; Grey, C. P. Large Scale Computational Screening and Experimental Discovery of Novel Materials for High Temperature CO2 Capture. Energy Environ. Sci. (2016).

4. Hill, J.; Mulholland, G.; Persson, K.; Seshadri, R.; Wolverton, C.; Meredig, B. Materials Science with Large-Scale Data and Informatics: Unlocking New Opportunities. MRS Bulletin, 41 (5), 399409 (2016).

5. Jain, A.; Persson, K. A.; Ceder, G. Research Update: The Materials Genome Initiative: Data Sharing and the Impact of Collaborative Ab Initio Databases. APL Materials, 4 (5), 53102 (2016).

6. Jain, A.; Shin, Y.; Persson, K. A. Computational Predictions of Energy Materials Using Density Functional Theory. Nature Reviews Materials 1, 15004 (2016).

7. Liu, M.; Jain, A.; Rong, Z.; Qu, X.; Canepa, P.; Malik, R.; Ceder, G.; Persson, K. Evaluation of Sulfur Spinel Compounds for Multivalent Battery Cathode Applications. Energy Environ. Sci. (2016).

8. Niu, K.-Y.; Liu, M.; Persson, K. A.; Han, Y.; Zheng, H. Strain-Mediated Interfacial Dynamics During Au-PbS Core-Shell Nanostructure Formation. ACS Nano, 10 (6), 62356240 (2016).

9. Petousis, I.; Chen, W.; Hautier, G.; Graf, T.; Schladt, T. D.; Persson, K. A.; Prinz, F. B. Benchmarking Density Functional Perturbation Theory to Enable High-Throughput Screening of Materials for Dielectric Constant and Refractive Index. Phys. Rev. B, 93 (11), 115151 (2016).

10.Shin, Y.; Ding, H.; Persson, K. A. Revealing the Intrinsic Li Mobility in the Li2MnO3 Lithium-Excess Material. Chemistry of Materials, 28, 20812088 (2016).

11.Yan, A.; Chen, W.; Ophus, C.; Ciston, J.; Lin, Y.; Persson, K.; Zettl, A. Identifying Different Stacking Sequences in Few-Layer CVD-Grown MoS2 by Low-Energy Atomic-Resolution Scanning Transmission Electron Microscopy. Phys. Rev. B, 93 (4), 41420 (2016).

12.Shin, Y.; Persson, K. A., Surface Morphology and Surface Stability against Oxygen Loss of the Li-excess Li2MnO3 Cathode Material as a function of Li concentration. ACS Appl. Mater. Interfaces in press (2016).

13.Aydemir, U.; Pohls, J.-H.; Zhu, H.; Hautier, G.; Bajaj, S.; Gibbs, Z. M.; Chen, W.; Li, G.; Ohno, S.; Broberg, D.; Kang, S. D,; Asta, M.; Ceder, G.; White, M. A.; Persson, K.; Jain, A.; Snyder, G.S. YCuTe2: A Member of a New Class of Thermoelectric Materials with CuTe4-Based Layered Structure. J. Mater. Chem. A 4 (7), 24612472 (2016).

14.Canepa, P.; Jayaraman, S.; Cheng, L.; Rajput, N. N.; Richards, W. D.; Gautam, G. S.; Curtiss, L. A.; Persson, K. A.; Ceder, G. Elucidating the Structure of the Magnesium Aluminum Chloride Complex Electrolyte for Magnesium-Ion Batteries. Energy Environ. Sci. 8 (12), 37183730 (2015).

15.Han, S.-D.; Rajput, N. N.; Qu, X.; Pan, B.; He, M.; Ferrandon, M. S.; Liao, C.; Persson, K. A.; Burrell, A. K. Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes. ACS Applied Materials & Interfaces in press (2016).

16.Qu, X.; Persson, K. A. Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential. Journal of Chemical Theory and Computation (2016) in press.

17.Sa, N.; Wang, H.; Proffit, D. L.; Lipson, A. L.; Key, B.; Liu, M.; Feng, Z.; Fister, T. T.; Ren, Y.; Sun, C.-J.; et al. Is Alpha-V2O5 a Cathode Material for Mg Insertion Batteries? Journal of Power Sources 323, 4450 (2016).

18.Sun, X.; Bonnick, P.; Duffort, V.; Liu, M.; Rong, Z.; Persson, K. A.; Ceder, G.; Nazar, L. F. A High Capacity Thiospinel Cathode for Mg Batteries. Energy Environ. Sci., 9 (7), 22732277 (2016).

19.Zhou, L.; Yan, Q.; Yu, J.; Jones, R. J. R.; Becerra-Stasiewicz, N.; Suram, S. K.; Shinde, A.; Guevarra, D.; Neaton, J.; Persson, K.; et al. Stability and SelfPassivation of Copper Vanadate Photoanodes under Chemical, Electrochemical, and Photoelectrochemical Operation. Phys. Chem. Chem. Phys. (2016).

20.Gautam, G. S.; Canepa, P.; Richards, W. D.; Malik, R.; Ceder, G. Role of Structural H2O in Intercalation Electrodes: The Case of Mg in Nanocrystalline Xerogel-V2O5. Nano Letter, 16 (4), 24262431 (2016)

Persson Per-Olof

M. Zahr, P.-O. Persson, and J. Wilkening, A fully discrete adjoint method for optimization of flow problems on deforming domains with time-periodicity constraints. Comput. & Fluids, in press, 2016.

S. Kanner and P.-O. Persson, Validation of a High-Order Large-Eddy Simulation Solver Using a Vertical-Axis Wind Turbine. AIAA J., Vol. 54, No. 1, pp. 101-112, 2016.

M. Zahr and P.-O. Persson, High-Order, Time-Dependent Aerodynamic Optimization using a Discontinuous Galerkin Discretization of the Navier-Stokes Equations. Proc. of the 54th AIAA Aerospace Sciences Meeting, January 2016. AIAA-2016-0064.

S. Kanner and P.-O. Persson, Implicit Large-Eddy Simulations of 2D Counter- Rotating Vertical-Axis Wind Turbines. Proc. of the AIAA SciTech 34th Wind Energy Symposium, January 2016. AIAA-2016-1731.

Petigura Erik

Crossfield, I. J. M., Ciardi, D. R., Petigura, E. A., et al. 2016, ``197 Candidates and 104 Validated Planets in K2âs First Five Fields'', Astrophysical Journal Supplements, 226, 7.

Obermeier, C., Henning, T., Schlieder, J. E., et al. 2016, ``K2 Discovers a Busy Bee: An Unusual Transiting Neptune Found in the Beehive Cluster'', Astronomical Journal (accepted).

Sinukoff, E., Howard, A. W., Petigura, E. A., et al. 2016, ``Eleven Multiplanet Systems from K2 Campaigns 1 and 2 and the Masses of Two Hot Super-Earths'', Astrophysical Journal, 827, 78.

David, T. J., Hillenbrand, L. A., Petigura, E. A., et al. 2016, ``A Neptune-sized transiting planet closely orbiting a 5â10-million-year-old star'', Nature, 534, 658.

Schlieder, J. E., Crossfield, I. J. M.,

Petigura, E. A., et al. 2016, ``Two Small Temperate Planets Transiting Nearby M Dwarfs in K2 Campaigns 0 and 1'', Astrophysical Journal, 818, 87.

Petigura, E. A., Howard, A. W., Lopez, E. D., et al. 2016, ``Two Transiting Low Density Sub-Saturns from K2'', Astrophysical Journal, 818, 36.

Pett-Ridge Jennifer

Stuart, R.K., Lee, J.Z., Everroad, R.C., Mayali, X., Lipton, M., Boggs, M., Stannard, W.L., Bebout, L., Bebout, B., Weber, P., Pett-Ridge, J. and Thelen, M. 2015 Resource allocation in photosynthetic microbial mats: light-dependent cyanobacterial extracellular polymeric substances (EPS). ISME Journal, doi: 10.1038/ismej.2015.180 Top 10 most downloaded. IF 9.27

Stuart, R.K., X.Mayali, A.Boaro, A.Zemla, R.C.Everroad, D.Nilson, P.K.Weber, M.Lipton, J.Pett-Ridge, M.P.Thelen 2016. Light regimes shape utilization of extracellular organic C and N in a cyanobacterial biofilm. mBio 7: e00650-16 doi: 10.1128/mBio.00650-16

Everroad, R.C., Rhona K Stuart, Brad M Bebout, Angela M Detweiler, Jackson Z Lee, Dagmar Woebken, Leslie Prufert-Bebout, Jennifer Pett-Ridge. Permanent draft genome of strain ESFC-1: Ecological genomics of a newly discovered lineage of filamentous diazotrophic cyanobacteria. Standards in Genomic Sciences. 11: 53. DOI: 10.1186/s40793-016-0174-6

Pickett Warren

1. Charge ordering in Ni1+/Ni2+ nickelates: La4Ni3O8 and La3Ni2O6, A. S. Botana, V. Pardo, W. E. Pickett, and M. R. Norman, Phys. Rev. B 94, 081105 (2016).

2. Role of hydrogen in the electronic properties of CaFeAsH-based superconductors, Y. N. Huang, D. Y. Liu, L. J. Zou, and W. E. Pickett, Phys. Rev. B 93, 195148 (2016).

3. Interplay between spin-orbit coupling and strong correlation effects: Comparison of the three osmate double perovskites Ba2AOsO6 (A=Na, Ca, Y) S. Gangopadhyay and W. E. Pickett, Phys. Rev. B 93, 155126 (2016).

4. van Hove singularities and spectral smearing in high temperature superconducting H3S, Y. Quan and W. E. Pickett, Phys. Rev. B 93, 104526 (2016).

Pindzola Michael

G. S. J. Armstrong, J. Colgan, M. S. Pindzola, S. Amani, D. H. Madison, A. Stauffer, J. Pursehouse, K. L. Nixon, and A. J. Murray, Evidence for unnatural parity contributions to electron-impact ionization of laser-aligned atoms, Physical Review A 92, 032706 (September 2015).

J. Colgan and M. S. Pindzola, Two photon triple ionization of Li, Journal of Physics B 48, 181001 (September 2015). B. M. McLaughlin and C. P. Ballance, Photoionization of the neutral tungsten atom, Journal of Physics Conference Series 635, 092053 (September 2015).

G. VanGyseghem, T. W. Gorczyca, and C. P. Ballance, Near-threshold photoionization of molecular nitrogen, Journal of Physics Conference Series 635, 112102 (September 2015).

E. Ali, K. Nixon, A. Murray, C. Ning, J. Colgan, and D. Madison, Comparison of experimental and theoretical electron-impact ionization triple differential cross sections for ethane, Physical Review A 92, 042711 (October 2015).

X. Ren, A. Senftleben, T. Pfluger, K. Bartschat, O. Zatsarinny, J. Berakdar, J. Colgan, M. S. Pindzola, I. Bray, D. V. Fursa, and A. Dorn, Propensity for distinguishing two free electrons with equal energies in electron-impact ionization of helium, Physical Review A 92, 052707 (November 2015).

D. B. Jones, E. Ali, K. L. Nixon, P. Limao-Viera, M. J. Hubin-Franskin, J. Delwiche, C. G. Ning, J. Colgan, A. J. Murray, D. H. Madison, and M. J. Brunger, Electron and photon impact ionization of furfural, Journal of Chemical Physics 143, 184310 (November 2015).

D. A. Macaluso, A. Aguilar, A. L. D. Kilcoyne, E. C. Red, R. C. Bilodeau, R. A. Phaneuf, N. C. Sterling, and B. M. McLaughlin, Absolute single photoionization cross sections of Se+2: experiment and theory, Physical Review A 92, 063424 (December 2015).

A. Muller, S. Schippers, J. Hellhund, K. Holste, A. L. D. Kilcoyne, R. A. Phaneuf, and C. P. Ballance, Single-photon single ionization of W+ ions: experiment and theory, Journal of Physics B 48, 235203 (December 2015).

N. B. Tyndall, C. A. Ramsbottom, C. P. Ballance, and A. Hibbert, Valence and L-shell photoionization of Cl-like argon using R-matrix techniques, Monthly Notices of the Royal Astronomical Society 456, 366 (February 2016).

Y. Li, M. S. Pindzola, and J. Colgan, Five photon double ionization of He, Journal of Physics B 49, 055401 (March 2016).

B. M. McLaughlin, C. P. Ballance, S. Schippers, J. Hellhund, A. L. D. Kilcoyne, R. A. Phaneuf, and A. Muller, Photoionization of tungsten ions: experiment and theory for W+2 and W+3, Journal of Physics B 49, 065201 (March 2016).

E. C. McMillan, G. Shen, J. F. McCann, B. M. McLaughlin, and P. C. Stancil, Rovibrationally resolved photodissociation of SH+, Journal of Physics B 49, 084001 (April 2016).

J. Colgan, A. Y. Faenov, S. A. Pikuz, E. Tubman, N. M. H. Butler, J. Abdallah, R. J. Dance, T. A. Pikuz, I. Y. Skolbelev, M. A. Alkhimova, N. Booth, J. Green, C. Gregory, A. Andreev, R. Lotzsch, I. Uschmann, A. Zhidkov, R. Kodama, P. McKenna, and N. Woolsey, Evidence of high n hollow ion emission from Si ions pumped by ultraintense x-rays from relativistic laser plasma, Europhysics Letters 114, 35001 (May 2016).

E. Ali, X. Ren, A. Dorn, C. Ning, J. Colgan, and D. H. Madison, Experimental and theoretical triple differential cross sections for tetrahydrofuran ionized by low energy electron impact, Physical Review A 93, 062705 (June 2016).

Z. N. Ozer, E. Ali, M. Dogan, M. Yavuz, O. Alwan, A. Naja, O. Chuluunbaater, B. B. Joulakian, C. Ning, J. Colgan, and D. Madison, Comparison of experimental and theoretical triple differential cross sections for the single ionization of CO_2 by electron impact, Physical Review A 93, 062707 (June 2016).

M. S. Pindzola and M. Fogle, Single charge transfer in C+6 collisions with H and He atoms, Journal of Physics B 48, 205203 (October 2015).

X. Ren, A. Senftleben, T. Pfluger, K. Bartschat, O. Zatsarinny, J. Berakdar, J. Colgan, M. S. Pindzola, I. Bray, D. V. Fursa, and A. Dorn, Propensity for distinguishing two free electrons with equal energy in electron-impact ionization of Helium, Physical Review A 92, 052707 (November 2015).

Y. Li, M. S. Pindzola, and J. Colgan, Five-photon double ionization of Helium, Journal of Physics B 49, 055401 (March 2016).

Z. N. Ozer, E. Ali, M. Dogan, M. Yavuz, O. Alwan, A. Naja, O. Chuluunbaatar, B. B. Joulakian, C. G. Ning, J. Colgan, and D. Madison, Comparison of experimental and theoretical triple differential cross sections for the single ionization of CO_2 by electron impact, Physical Review A 93, 062707 (June 2016).

M. S. Pindzola, J. Colgan, F. Robicheaux, T. G. Lee, M. F. Ciappina, M. Foster, J. A. Ludlow, and S. A. Abdel-Naby, Time-dependent close-coupling calculations for ion-impact ionization of atoms and molecules, Advances in Atomic, Molecular, and Optical Physics 65, 291 (June 2016).

I. Arnold, E. Thomas, S. D. Loch, S. Abdel-Naby, and C. P. Ballance, The dielectronic recombination of Ar+, Ar2+, Ar+3, and Ar+4, Journal of Physics B 48, 175005 (September 2015)

M. S. Pindzola and M. Fogle, Single charge transfer in C+6 collisions with H and He atoms, Journal of Physics B 48, 205203 (October 2015).

M. Hahn, A. Becker, D. Bernhardt, M. Grieser, C. Krantz, M. Lestinsky, A. Muller, O. Novotny, M. S. Pindzola, R. Repnow, S. Schippers. K. Spruck, A. Wolf, and D. W. Savin, Storage ring cross section measurements for electron-impact ionization of Fe+8, Journal of Physics B 49, 084006 (April 2016).

J. M. Munoz-Burgos, M. Agostini, P. Scarin, D. P. Stotler, E. A. Unterberg, S. D. Loch, O. Schmitz, K. Tritz, and D. Stutman, Evaluation of thermal helium beam and line-ratio diagnostic on the National Spherical Torus Experiment-Upgrade, Physics of Plasmas 23, 053302 (May 2016).

M. S. Pindzola and S. D. Loch, Electron-impact ionization of W+27, Physical Review A 93, 062709 (June 2016) M. S. Pindzola and S. D. Loch, Electron-impact ionization of Se+2 and Se+3, Journal of Physics B 49, 125202 (June 2016).

M. S. Pindzola, J. Colgan, F. Robicheaux, T. G. Lee, M. F. Ciappina, M. Foster, J. A. Ludlow, and S. Abdel-Naby, Time-dependent close-coupling calculations for ion-impact ionization of atoms and molecules, Advances in Atomic, Molecular, and Optical Physics 65, 291 (June 2016).

Ping Yuan

"Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier" Yuan Ping, Giulia Galli, William Goddard III, J. Am. Chem. Soc. 2015, 137, 5264â5267

"Solvation effects on the band edge positions of photocatalysts from first principles" Yuan Ping, Ravishankar Sundararaman and William A. Goddard III, Phys. Chem. Chem. Phys., 2015, 17, 30499-30509

Pivi Mauro

RECENT UPGRADES TO THE CERN SPS WIDEBAND INTRA-BUNCH TRANSVERSE FEEDBACK PROCESSOR J. E. Dusatko et 13 al. Proceedings of the International Particle Accelerator Conference IPAC2016, Busan, Korea May 2016

WIDEBAND VERTICAL INTRA-BUNCH FEEDBACK AT THE SPS - YEAR RESULTS AND PATH FORWARD J. Fox et al. Proceedings of the International Particle Accelerator Conference IPAC2016, Busan, Korea May 2016

IDENTIFICATION OF INTRA-BUNCH TRANSVERSE DYNAMICS FOR MODEL-BASED CONTROL PURPOSES AT CERN SUPER PROTON SYNCHROTRON O. Turgut et al. Proceedings of the International Particle Accelerator Conference IPAC2016, Busan, Korea May 2016

Plewa Tomasz

Fenn, D., Plewa, T., & Odrzywolek, A. 2016, No double detonations but core carbon ignitions in high-resolution, grid-based simulations of binary white dwarf mergers, MNRAS, 462, 2486

Pogorelov Ilya

J.R. Cary, D.T. Abell, G.I. Bell, B.M. Cowan, J.R. King, D. Meiser, I.V. Pogorelov, G.R. Werner, ``Select Advances in Computational Accelerator Physics,'' IEEE Transactions on Nuclear Science 63(2), pp. 823 - 841 (2016)

Ponomareva Inna

- ''Nanoscale properties of PbZrO3 nanowires: phase competition for enhanced energy conversion and storage '', R. Herchig, B. K. Mani, S. Lisenkov, and I. Ponomareva Comput. Mater. Sci. 117, 468 (2016);

- ''Emergence of ferroelectricity in antiferroelectric nanostructures '', B. K. Mani, R. Herchig, E. Glazkova, S. Lisenkov, and I. Ponomareva Nanotechnology 27, 195705 (2016);

- ''Prediction of electromagnons in antiferromagnetic ferroelectrics from first-principles: The case of BiFeO3'', C.-M. Chang, B. K. Mani, S. Lisenkov, and I. Ponomareva, Ferroelectrics 494 (2016);

- '' Critical Thickness for Antiferroelectricity in PbZrO3'', B. K. Mani, C.-M. Chang, S. Lisenkov, and I. Ponomareva, Phys. Rev. Lett. 115, 097601 (2015);

- '' Finite-temperature properties of antiferroelectric PbZrO3 from atomistic simulations'', B. K. Mani, S. Lisenkov, and I. Ponomareva Phys. Rev. B 91, 134112 (2015).

Porter R. (Jeff)

Beam Energy Dependence of the Third Harmonic of Azimuthal Correlations in Au+Au Collisions at RHIC, Phys. Rev. Lett. 116 (2016) 112302

Measurement of the transverse single-spin asymmetry in p+p -> W±/Z0 at RHIC Phys. Rev. Lett. 116 (2016) 132301

Centrality dependence of identified particle elliptic flow in relativistic heavy ion collisions at sqrt(sNN)= 7.7-62.4 GeV Phys. Rev. C 93 (2016) 14907

Centrality and transverse momentum dependence of elliptic flow of multi-strange hadrons and phi meson in Au+Au collisions at sqrt(s_NN) = 200 GeV Phys. Rev. Lett. 116 (2016) 62301

Probing Parton Dynamics of QCD Matter with Omega and Phi Production Phys. Rev. C 93 (2016) 21903 Measurement of interaction between antiprotons Nature 527 (2015) 345

Azimuthal anisotropy in U+U and Au+Au collisions at RHIC Phys. Rev. Lett. 115 (2015) 222301 Observation of Transverse Spin-Dependent Azimuthal Correlations of Charged Pion Pairs in p+p at sqrt(s)=200 GeV Phys. Rev. Lett. 115 (2015) 242501

Jet-like Correlations with Direct-Photon and Neutral-Pion Triggers at sqrt(sNN)=200GeV Phys. Lett. B 760 (2016) 689

Near-side azimuthal and pseudorapidity correlations using neutral strange baryons and mesons in d+Au, Cu+Cu and Au+Au collisions at sqrt(s_NN)=200GeV Phys. Rev. C 94 (2016) 14910

J/psi production at low transverse momentum in p+p and d+Au collisions at sqrt(sNN)=200GeV Phys. Rev. C 93 (2016) 64904 Muon identification with Muon Telescope Detector at the STAR experiment Nucl. Instrum. Meth. A 833 (2016) 88-93

Centrality dependence of charged jet production in p-Pb collisions at $\sqrt{s_\rm{NN}} = 5.02$ TeV, Eur. Phys. J. C76 (2016) 271 Particle Identification methods in ALICE: a Bayesian approach, Eur. Phys. J. Plus 131 (2016) 168

Anisotropic flow of charged particles in Pb-Pb collisions at âsNN = 5.02 TeV, Phys. Rev. Lett. 116 (2016) 132302

Production of K(892)$^{*0}$ and $\phi$(1020) in p-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV, Eur. Phys. J. C 76 (2016) 245

4-pion Bose-Einstein Correlations in pp, p-Pb, and Pb-Pb Collisions at the LHC, Phys. Rev. C 93 (2016) 054908

Measurement of Multi-strange baryon production in p-Pb collisions at (s_NN)^1/2 = 5.02 TeV, Phys. Lett. B 758 (2016) 389-401

Centrality Dependence of the Charged-Particle Multiplicity Density at Midrapidity in Pb-Pb collisions at sqrt(sNN) = 5.02 TeV, Phys. Rev. Lett. 116 (2016) 222302

Charge-dependent flow measurements and the search for the chiral magnetic wave in Pb- Pb collisions at 2.76 TeV Phys. Rev. C 93 (2016) 044903⨠Search for weakly decaying În and ÎÎ exotic bound states in Pb-Pb collisions at sqrt(sNN )=2.76 TeV with ALICE at the LHC,⨠Phys. Lett. B 752 (2016) 267-277

Pseudorapidity and transverse-momentum distribution of charged particles in proton-proton collisions at âs = 13 TeV, Phys. Lett. B 753 (2016) 319-329

Measurement of quarkonium production at forward rapidity in pp collisions at $\sqrt{s}=8$ TeV, Eur. Phys. J. C 76 (2016) 184

Multiplicity and transverse momentum evolution of charge-dependent correlations in pp, p- Pb and Pb-Pb collisions at the LHC, Eur. Phys. J. C 76 (2016) 86

Direct Photon Production in Pb-Pb Collisions at sqrt(s_NN) = 2.76 TeV, Phys. Lett. B 754 (2016) 235-248

Measurement of electrons from semi-leptonic heavy-flavour hadron decays in p-Pb collisions at $\sqrt{s_{{\rm NN}}}$ = 5.02 TeV, Phys. Lett. B 754 (2016) 81-93

D_s production in Pb-Pb collisions ar sqrt{s_NN}=2.76 TeV, JHEP 03 (2016) 082

Centrality evolution of the charged-particle pseudorapidity density over a broad pseudorapidity range in Pb-Pb at sqrt(sNN) = 2.76TeV, Phys. Lett. B 754 (2016) 373-385

Azimuthal anisotropy of $R$ = 0.2 charged jet production in $\sqrt{s_{\mathrm{NN}}}$ = 2.76 TeV Pb--Pb collisions with ALICE, Phys. Lett. B 753 (2016) 511-525

Transverse momentum dependence of D meson production in Pb-Pb collisions at sqrt(s_NN) = 2.76 TeV, JHEP 03 (2016) 081

Coherent Psi(2s) photo-production in Pb-Pb Ultra Peripheral Collisions at sqrt(sNN) = 2.76 TeV, Phys. Lett. B 751 (2015) 358-370

Centrality dependence of pion HBT radii in Pb-Pb, Phys. Rev. C 93 (2016) 024905

Event shape engineering for inclusive spectra and elliptic flow in Pb--Pb collisions at $\sqrt{s_{NN}}$ = 2.76 TeV, Phys. Rev. C 93 (2016) 034916

Elliptic Flow of Muons from Heavy-flavour Decays at forward rapidity in Pb--Pb collisions at $\sqrt {s_{\rm NN}}=2.76$ TeV, Phys. Lett. B 753 (2016) 41-56

Measurement of light nuclei and anti-nuclei in pp and Pb--Pb collisions at LHC energies, Phys. Rev. C 93 (2015) 024917 Differential studies of J/Psi and Psi(2S) production in Pb-Pb collisions at sqrt(sNN) = 2.76 TeV, JHEP 05 (2016) 179

Centrality dependence of inclusive J/psi production in p-Pb collisions at sqrt(s_NN) = 5.02 TeV, JHEP 11 (2015) 127

Hypertriton and anti-hypertriton production in PbâPb collision at sqrt(sNN) = 2.76 TeV, Phys. Lett. B 754 (2016) 360-372

Forward-central two-particle correlations in p-Pb collisions at sqrt(s_NN)=5.02 TeV, Phys. Lett. B 753 (2016) 126-139 Identified particle femtoscopy in Pb-Pb collisions at sqrt(sNN)=2.76 TeV, Phys. Rev. C 92 (2015) 054908

Poznanski Dovi

Baron, Stern, Poznanski, & Netzer, "Evidence that most type 1 AGN are reddened by dust", Astrophysical Journal, in press

Prabhat Mr

1. âBD-CATS: Big Data Clustering at Trillion Particle Scaleâ, Mostafa Patwary, Suren Byna, Nadathur Satish, Narayanan Sundaram, Zarija Lukic, Vadim Roytershteyn, Yushu Yao, Prabhat, Pradeep Dubey, SC 2015.

2. âA stochastic process model of quasar spectral energy distributionâ, Andy Miller, Albert Wu, Jeff Regier, Ryan Adams, Jon McAuliffe, Dustin Lang, David Schlegel, Prabhat. NIPS 2015.

3. âPANDA: Extreme Scale Parallel K-Nearest Neighbor on Distributed Architecturesâ, Mostofa Patwary, Nadathur Satish, Narayanan Sundaram, Jialin Liu, Peter Sadowski, Evan Racah, Suren Byna, Craig Tull, Wahid Bhimji, Prabhat, Pradeep Dubey, IPDPS 2016.

4. âA multi-platform evaluation of low-rank matrix factorizations in Sparkâ, Alex Gittens, Jey Kottalam, Jiyan Yang, Michael Ringeberg, Jatin Chhugani, Evan Racah, Mohitdeep Singh, Yushu Yao, Curt Fischer, Oliver Ruebel, Benjamin Bowen, Norman Lewis, Michael Mahoney, Venkat Krishnamurthy, Prabhat, IPDPS Workshop 2016.

5. âApplication of Deep Convolutional Neural Networks for Detecting Extreme Weather in Climate Datasetsâ, Yunjie Liu, Evan Racah, Prabhat, Joaquin Correa, Amir Khosrowshahi, David Lavers, Kenneth Kunkel, Michael Wehner, William Collins, International Conference on Advances in Big Data Analytics (ABDA) 2016.

6. âDeep Learning for Climate Pattern Detectionâ, Prabhat, Yunjie Liu, Evan Racah, Joaquin Correa, Amir Khosrowshahi, David Lavers, Kenneth Kunkel, Michael Wehner, William D. Collins, AGU 2015. Poster.

7. âScalable Bayesian Optimization using Deep Neural Networksâ, Jasper Snoek, Oren Rippel, Kevin Swersky, Ryan Kiros, Nadathur Satish, Narayanan Sundaram, Md. Mostofa Ali Patwary, Prabhat, Ryan Adams, Invited Poster, 1st Deep Learning Symposium at NIPS 2015.

8. "Exploring Raw HEP Data using Deep Neural Networks at NERSC", Wahid Bhimji, Evan Racah, Lisa Gerhardt, Prabhat. Poster. ICHEP 2016.

9. âMatrix factorization at scale: a comparison of scientific data analytics on Spark and MPI using three case studiesâ, Evan Racah, Alex Gittens, Aditya Devarakonda, Mike Ringenberg, Lisa Gerhardt, Jey Kottalam, Jialin Liu, Kristi Maschoff, Shane Canon, Jatin Chhugani, Pramod Sharma, Jiyan Yang, Jim Demmel, Jim Harrell, Venkat Krishnamurthy, Michael Mahoney, Prabhat, AMPLab Retreat, Santa Cruz, June 2016. Poster.

10. âDeep Learning for Climate Pattern Recognitionâ, Yunjie Liu, Evan Racah, Prabhat, Amir Khosrowshahi, David Lavers, Ken Kunkel, Michael Wehner, William Collins, Climate Informatics 2016.

"Matrix Factorization at Scale: a Comparison of Scientific Data Analytics in Spark and C+MPI Using Three Case Studies", Alex Gittens, Aditya Devarakonda, Evan Racah, Michael Ringenburg, Lisa Gerhardt, Jey Kottaalam, Jialin Liu, Kristyn Maschhoff, Shane Canon, Jatin Chhugani, Pramod Sharma, Jiyan Yang, James Demmel, Jim Harrell, Venkat Krishnamurthy, Michael W. Mahoney, Prabhat, IEEE Big Data, (submitted).

1. âA multi-platform evaluation of low-rank matrix factorizations in Sparkâ, Alex Gittens, Jey Kottalam, Jiyan Yang, Michael Ringeberg, Jatin Chhugani, Evan Racah, Mohitdeep Singh, Yushu Yao, Curt Fischer, Oliver Ruebel, Benjamin Bowen, Norman Lewis, Michael Mahoney, Venkat Krishnamurthy, Prabhat, IPDPS Workshop 2016.

2. âCharacterizing the Performance of Analytics Workloads on the Cray XC40â, Mike Ringenburg, Shuxia Zhang, Kristyn Maschhoff, Bill Sparks, Evan Racah, Prabhat. CUG 2016.

3. âH5Spark: Bridging the I/O Gap between Spark and Scientific Data Formats on HPC Systemsâ, Jialin Liu, Evan Racah, Quincey Koziol, Shane Canon, Alex Gittens, Lisa Gerhardt, Suren Byna, Mike Ringenburg, Prabhat, CUG 2016.

4. âCori - A System to Support Data-Intensive Computingâ, Katie Antypas, Deborah Bard, Wahid Bhimji, Tina M. Declerck, Yun (Helen) He, Douglas Jacobsen, Shreyas Cholia, Prabhat, Nicholas J. Wright, CUG 2016.

5. âAccelerating Science with the NERSC Burst Buffer Early User Programâ, Wahid Bhimji, Debbie Bard, Melissa Romanus, David Paul, Andrey Ovsyannikov, Brian Friesen, Matt Bryson, Joaquin Correa, Glenn K. Lockwood, Vakho Tsulaia, Suren Byna, Steve Farrell, Doga Gursoy, Chris Daley, Vince Beckner, Brian Van Straalen, Nicholas J Wright, Katie Antypas, Prabhat. Best Paper Award. CUG 2016.

6. âAccelerating Experimental High Energy Physics Computing on HPCâ, Lisa Gerhardt, Wahid Bhimji, Annette Greiner, Seyoon Ko, Prabhat. Abstract. ICHEP 2016.

7. Harinarayan Krishnan, Burlen Loring, Suren Byna, Michael F. Wehner, Travis A. O'Brien, Prabhat, Chris Paciorek, and Daithi Stone, "Enabling End-to-End Climate Science Workflows in High Performance Computing Environments", The AMS (American Meteorological Society) 96th Annual Meeting, Jan 2016. Meeting Abstract.

8. âData Intensive Supercomputing at NERSCâ, Annette Greiner, Shreyas Cholia, Lisa Gerhardt, Wahid Bhimji, Debbie Bard, Quincey Koziol, Jialin Liu, Jeff Porter, Prabhat. 3rd BIDS Data Science Faire, 2016. Poster.

9. âMatrix factorization at scale: a comparison of scientific data analytics on Spark and MPI using three case studiesâ, Evan Racah, Alex Gittens, Aditya Devarakonda, Mike Ringenberg, Lisa Gerhardt, Jey Kottalam, Jialin Liu, Kristi Maschoff, Shane Canon, Jatin Chhugani, Pramod Sharma, Jiyan Yang, Jim Demmel, Jim Harrell, Venkat Krishnamurthy, Michael Mahoney, Prabhat, AMPLab Retreat, Santa Cruz, June 2016. Poster.

Prendergast David

1) Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI)2 in Diglyme: Implications for Multivalent Electrolytes. Baskin A. and Prendergast D. J. Phys. Chem. C, 120, 3583 (2016)

2) Building a fast lane for Mg diffusion in alpha-MoO3 by fluorine doping. L. F. Wan , J. Incorvati, K. Poeppelmeier and D. Prendergast. Just accepted in Chem. Mater. (2016)

3) Revealing electronic structure changes in Chevrel phase cathodes upon magnesiation using X-ray absorption spectroscopy. L. F. Wan , J. Wright, B. R. Perdue, T. T. Fister, S. Kim, C. A. Apblett and D. Prendergast. Phys. Chem. Chem. Phys. 18 , 17326 (2016)

4) Reversible Magnesium Intercalation into a Layered Oxyfluoride Cathode. J. Incorvati, L. F. Wan, K. Baris, D. Zhou, C. Liao, L. Fuoco, M. Holland, D. Prendergast, K. Poeppelmeier and J. Vaughey. Chem. Mater. 28 , 17 (2016)

5) Mg desolvation and intercalation mechanism at the Mo6S8 Chevrel phase surface. L. F. Wan, B. R. Perdue, C. A. Apblett, and D. Prendergast, Chem. Mater. 27, 5932 (2015). 6) Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective. F. Thoele, L. F. Wan and D. Prendergast, Phys. Chem. Chem. Phys. 17, 22548 (2015).

1) Mapping polaronic states and lithiation gradients in individual V2O5 nanowires. L. R. DeJesus, G. A. Horrocks, Y. Liang, A. Parija, C. Jaye, L. Wangoh, J. Wang, D. A. Fischer, L. F. J. Piper, D. Prendergast, S. Banerjee, Nature Communications, 7, 12022 (2016)

2) Topochemically De-Intercalated Phases of V2O5 as Cathode Materials for Multivalent Intercalation Batteries: A First-Principles Evaluation A. Parija, Y. Liang, J. Andrews, L. R. De Jesus, D. Prendergast, S. Banerjee, Chemistry of Materials, 28, 5611 (2016)

3) Selective gas capture via kinetic trapping. J. Kundu et al, Phys. Chem. Chem. Phys., 18, 21760 (2016)

4) A Polysulfide-Blocking Microporous Polymer Membrane Tailored for Hybrid Li-Sulfur Flow Batteries, C. Li et. al., Nano Letters, 15, 5724-5729 (2016)

5) Extreme ultraviolet transient absorption of solids from femtosecond to attosecond timescales. Lauren J. Borja, M. ZÃrch, C. D. Pemmaraju, M. Schultze, K. Ramasesha, A. Gandman, J. S. Prell, David Prendergast, D. M. Neumark, and S. R. Leone, Journal of the Optical Society of America B 33, C57 (2016).

6) Detecting the oxyl radical of photocatalytic water oxidation at an n-SrTiO3/aqueous interface through its subsurface vibration. D. M. Herlihy, M. M. Waegele, X. Chen, C. D. Pemmaraju, D. Prendergast, T. Cuk, Nature Chemistry (in press 2016).

7) Probing the mechanism of CO2 capture in diamine-appended metalâorganic frameworks using measured and simulated X-ray spectroscopy . W. S. Drisdell, R. Poloni, T. M. McDonald, Tod A. Pascal, L. F. Wan, C. D. Pemmaraju, B. Vlaisavljevich, S. O. Odoh, J. B. Neaton, J. R. Long, D. Prendergast and J. B. Kortright, Phys. Chem. Chem. Phys.,17, 21448 (2015)

8) Characterization of Polysulfide Radicals Present in an Ether-Based Electrolyte of a Lithiumâ Sulfur Battery During Initial Discharge Using In Situ X-Ray Absorption Spectroscopy Experiments and First-Principles Calculations. K. H. Wujcik, T. A. Pascal, C. D. Pemmaraju, D. Devaux, W. C. Stolte, N. P. Balsara, D. Prendergast, Adv. Ener. Mat. 5, 1500285 (2015).

9) Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks. T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, J. R. Long, Nature 519, 303 (2015).

10) X-ray Spectroscopy as a Probe for Lithium Polysulfide Radicals. T. A. Pascal, C. D. Pemmaraju, and D. Prendergast, Phys Chem Chem Phys 17, 7743 (2015).

Electronic structure study of the CdS buffer layer in CIGS solar cells by X-ray Absorption Spectroscopy: Experiment and Theory. C. Schwartz, D. Nordlund, T.-C. Weng, D. Sokaras, K. Ramanathan, K. Hurst, D. Prendergast, S. T. Christensen, Sol. Energy Mater. Sol. Cells 149, 275 (2016).

Oxygen-stabilized triangular defects in hexagonal boron nitride. S. P. Huber, E. Gullikson, R. W. E. van de Kruijs, F. Bijkerk, and D. Prendergast, Phys. Rev. B 92, 245310 (2015).

NEXAFS Spectroscopy Reveals the Molecular Orientation in Blade-Coated Pyridal[2,1,3]thiadiazole-Containing Conjugated Polymer Thin Films. S. N. Patel, G. M. Su, C. Luo, M. Wang, L. A. P., D. A. Fischer, D. Prendergast, G. C. Bazan, A. J. Heeger, M. L. Chabinyc, and E. J. Kramer, Macromolecules 48, 6606 (2015).

On the difficulty of reproducibly measuring PbCl2 X-ray absorption spectra. C. P. Schwartz and D. Prendergast, J. Chem. Phys. 143, 111102 (2015).

Theory and X ray Absorption Spectroscopy for Aluminum Coordination Complexes â Al K Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes. A. B. Altman, C. D. Pemmaraju, C. Camp, J. Arnold, S. G. Minasian, D. Prendergast, D. K. Shuh, and T. Tyliszczak, J. Am. Chem. Soc. 137, 10304 (2015).

Price Stephen

Asay-Davis, X.S., S.L. Cornford, G. Durand, B.K. Galton-Fenzi, R.M. Gladstone, G.H. Gud- mundsson, T. Hattermann, D.M. Holland, D. Holland, P.R. Holland, D.F. Martin, P. Math- iot, F. Pattyn, and H. Seroussi, 2016, Experimental design for three interrelated marine ice sheet and ocean model intercomparison projects: MISMIP v. 3 (MISMIP+), ISOMIP v. 2 (ISOMIP+) and MISOMIP v. 1 (MISOMIP1), Geoscientific Model Development, (9), doi:10.5194/gmd-9-2471-2016.

Cornford, S, D. Martin, V. Lee, A.J. Payne, and E.G. Ng, 2016: Adaptive mesh refinement versus sub-grid friction interpolation in simulations of Antarctic ice dynamics. Annals of Glaciology, 73. doi:10.1017/aog.2016.13. Zhang, T., S.F. Price, L. Ju, W. Leng, J. Brondex, G. Durand, and O. Gagliardini, 2016: A comparison of two Stokes ice sheet models applied to the Marine Ice Sheet Model Intercomparison Project for plan view models (MISMIP3d). The Cryosphere Discussions, doi:10.5194/tc-2016-49.

Proffen Thomas

1. D. Bansal, C.W. Li, A.H. Said, D.L. Abernathy, J. Yan, and O. Delaire, âElectron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7-xTexâ, Phys. Rev. B92, 214301 (2015) â DOI:10.1103/PhysRevB.92.214301

2. Dipanshu Bansal, Jiawang Hong, Chen W. Li, Andrew F. May, Wallace Porter, Michael Y. Hu, Douglas L. Abernathy, and Olivier Delaire, âPhonon anharmonicity and negative thermal expansion in SnSeâ, Phys. Rev. B94, 054307 (2016) â DOI:10.1103/PhysRevB.94.054307

3. J-M Carrillo, Z. Seibers, R. Kumar, M.A. Matheson, J.F. Ankner, M. Goswami, K. Bhaskaran-Nair, W.A. Shelton, B.G. Sumpter, and S.M. Kilbey, âPetascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctionsâ, ACS Nano, 10(7), 7008â7022 (2016) â DOI: 10.1021/acsnano.6b03009

4. G. K. Dhindsa, M. Goswami et al., ``Enhanced dynamics of hydrated tRNA mediated by nanodiamond surfaces", Accepted for publication, J. Phys. Chem. B, (2016)

Qiang Ji

1)J. Qiang, âEfficient Three-Dimensional Poisson Solvers in Open Rectangular Conducting Pipe,â Computer Phys. Communication, vol 203, p. 122 (2016).

Quiter Brian

Mark Bandstra, Timothy J Aucott, Erik Brubaker, Daniel H Chivers, Reynold J Cooper, Joseph C Curtis, John R Davis, Tenzing H Joshi, John Kua, Ross Meyer, Victor Negut, Michael Quinlan, Brian J Quiter, Shreyas Srinivasan, Avideh Zakhor, Richard Zhang, and Kai Vetter, ``RadMAP: The Radiological Multi-sensor Analysis Platform,'' Accepted for Publication, Nuclear Instruments and Methods, A 9/18/2016.

Weber, Gunther; Bandstra, Mark; Chivers, Daniel; Elgammal, Hamdy; Hendrix, Valerie; Kua, John; Maltz, Jonathan; Muriki, Krishna; Ong, Yeongshnn; Song, Kai; Quinlan, Michael; Ramakrishnan, Lavanya; Quiter, Brian, "Web-based Visual Data Exploration for Improved Radiological Source Detection," CG&ASI-2016-03-0023, to IEEE Computer Graphics and Applications. (submitted 3/4/16)

Rabani Eran

V. Vlcek, H. R. Eisenberg, G. Steinle-Neumann, D. Neuhauser, E. Rabani, and R. Baer, "Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems", Phys. Rev. Lett. 116, 186401 (2016).

Rai Neeraj

H. Goel, C.L. Butler, Z.W. Windom, and N. Rai, Vapor liquid equlibria of hydrofluorocarbons using dispersion corrected and non-local density functionals, J. Chemical theory and Computation, 12, 3295-3304 (2016)

Ram Abhay

J. Ruiz-Ruiz et al., ``Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment,'' Phys. Plasmas 22, 122501 (2015).

N. T. Howard et al., ``Multi-Scale Gyrokinetic Simulation: Enhanced Heat Transport in Tokamak Plasmas Due to Cross-Scale Coupling of Plasma Turbulence,'' Nuclear Fusion 56, 014004 (2016),

A. J. Creely et al., ``Perturbative thermal diffusivity from partial sawtooth crashes in Alcator C-Mod,'' Nuclear Fusion 56, 036003 (2016). C. Sung et al., ``Quantitative comparison of electron temperature fluctuations to nonlinear gyrokinetic simulations in C-Mod Ohmic L-mode discharges,'' Phys. Plasmas 23, 042303 (2016).

N. T. Howard et al., ``Multi-scale gyrokinetic simulations: Comparison with experiment and implications for predicting turbulence and transport,'' Phys. Plasmas 23, 056109 (2016).

G. M Staebler, J. Candy, N. T. Howard, and C. Holland, ``The role of zonal flows in the saturation of multi-scale gyrokinetic turbulence,'' Phys. Plasmas 23, 062518 (2016).

D. R. Ernst, K. H. Burrell, W. Guttenfelder, T. L. Rhodes, A. M. Dimits, R. Bravenec, B. A. Grierson, C. Holland, J. Lohr, A. Marinoni, G. R. McKee, C. C. Petty, J. C. Rost, L. Schmitz, G. Wang, S. Zemedkun, L. Zeng, and the DIII-D Team, ``Role of density gradient driven trapped electron mode turbulence in the H-mode inner core with electron heating,'' Phys. Plasmas 23, 056112 (2016).

R. I. Pinsker, M. E. Austin, D. R. Ernst, A. M. Garofalo, B. A. Grierson, J. C. Hosea, T. C. Luce, A. Marinoni, G. R. McKee, R. J. Perkins, C. C. Petty, M. Porkolab, J. C. Rost, L. Schmitz, W. M. Solomon, G. Taylor, and F. Turco, ``Application of ECH to the Study of Transport in ITER Baseline Scenario-like Discharges in DIII-D,'' EPJ Web of Conferences 87 02003 (2015)[http://dx.doi.org/10.1051/epjconf/20158702003].

P. Ennever, M. Porkolab, J. Candy, G. Staebler, M. L. Reinke, J. E. Rice, J. C. Rost, D. Ernst, C. Fiore, J. Hughes, J. Terry and Alcator C-Mod Team, ``The effects of dilution on turbulence and transport in C-Mod ohmic plasmas and comparisons with gyrokinetic simulations,'' Phys. Plasmas 22, 072507 (2015).

P. Ennever, M. Porkolab, J. Candy, G. Staebler, M. L Reinke, J. E. Rice, J. C. Rost, D. Ernst, J. Hughes, S. G. Baek and Alcator C-Mod Team, ``The effects of main-ion dilution on turbulence in low q95 C-Mod,'' Phys. Plasmas 23, 082509 (2016).

Ramachandran Bala

G. L. Gutsev, B. R. Ramachandran, L. G. Gutsev, and K. V. Bozhenko, âA comparative study of the 3d-metal oxide clusters (FeO)n, (CoO)n, and (NiO)n, (n = 1-10),â Physical Chemistry Chemical Physics, 2016 (to be published).

G. L. Gutsev, K. G Belay, L. G. Gutsev and B. R. Ramachandran, âStructure and Properties of Iron Oxide Clusters: from Fe6 to Fe6O20 and from Fe7 to Fe7O24,â Journal of Computational Chemistry, 37, 2527â2536, 2016. DOI: 10.1002/jcc.24478

S. B. Ranganath, A. S. Hassan, B. R. Ramachandran and Collin D. Wick, âRole of Metal-Lithium Oxide Interfaces in the Extra Lithium Capacity of Metal Oxide Lithium-Ion Battery Anode Materials,â Journal of the Electrochemical Society, 163, A2172-A2178 (2016). DOI: 10.1149/2.0281610jes

S. B. Ranganath, S. Hartman, A. S. Hassan, C. D. Wick, and B. Ramachandran, âInterfaces in Metal, Alloy, and Metal Oxide Anode Materials for Lithium Ion Batteries,â in Proceedings of the 3rd Annual Conference on Materials Science, Metals, and Manufactuding (M3), pp. 83-87, Global Science and Technology Forum, Singapore, 2016. DOI: 10.5176/2251-1857_M316.28.

A. S. Hassan, K. Moyer, B. R. Ramachandran, and C. D. Wick, âComparison of Storage Mechanisms in RuO2, SnO2, and SnS2 for Lithium-Ion Battery Anode Materials,â Journal of Physical Chemistry C 120, 2036-2046 (2016). DOI: 10.1021/acs.jpcc.5b09078

Ramakrishnan Parthasarathi

Ramakrishnan Parthasarathi, Jian Sun, Tanmoy Dutta, Ning Sun, Sivakumar Pattathil, Murthy Konda, Angelo Gabriel Peralta, Blake Simmons, and Seema Singh, Activation of Lignocellulosic Biomass for Higher Sugar Yields using Aqueous Ionic Liquid at Low Severity Process Conditions, Biotechnology for Biofuels, published online August 2016, 9:160. doi: 10.1186/s13068-016-0561-7.

Chuck, Singh et al. Biofuels for Aviation, Elsevier ISBN: 978-0-12-804568-8.

Jian Sun, N.V.S.N. Murthy Konda, Jian Shi, Ramakrishnan Parthasarathi, Tanmoy Dutta, Feng Xu, Corinne D. Scown, Blake A. Simmons, Seema Singh, CO2 enabled process consolidation for the production of cellulosic ethanol in bionic liquids, Energy & Environmental Science, published online July 2016, doi:10.1039/C6EE00913A.

Jian Shi, Sivakumar Pattathil, Parthasarathi Ramakrishnan, Nickolas A. Anderson, Jeong Im Kim, Sivasankari Venkatachalam, Michael G. Hahn, Clint Chapple, Blake A. Simmons, and Seema Singh, Impact of engineered lignin composition on biomass recalcitrance and ionic liquid pretreatment efficiency, Green Chemistry, published online June 2016, DOI: 10.1039/C6GC01193D.

R. Parthasarathi, K. Balamurugan, Jian Shi, V. Subramanian, Blake A. Simmons, and Seema Singh, Theoretical Insights into the Role of Water in the Dissolution of Cellulose Using IL/Water Mixed Solvent Systems, J. Phys. Chem B 119 (2015) 14339â14349 (Cover Article), doi:10.1021/acs.jpcb.5b02680.

Vitalie Stavila, Ramakrishnan Parthasarathi, Ryan Davis, Farid El Gabaly, Kenneth Sale, Blake A. Simmons, Seema Singh, Mark Allendorf, MOF-Based Catalysts for Selective Hydrogenolysis of Carbon-Oxygen Ether Bonds, ACS Catalysis, published online November 2015, doi:10.1021/acscatal.5b02061.

Ramasubramaniam Ashwin

1) Shi, H.; Auerbach, S.; Ramasubramaniam, A. First-Principles Predictions of Structure-Function Relationships of Graphene-Supported Platinum Nanoclusters, J. Phys. Chem. C 2016, 120, 11899-11909. DOI: 10.1021/acs.jpcc.6b01288.

2) Gasper, R. J.; Ramasubramaniam, A. Density Functional Theory Studies of Methanol Decomposition on Graphene-Supported Pt13 Nanoclusters, J. Phys. Chem. C 2016, 120, 17408-17417. DOI: 10.1021/acs.jpcc.6b04557.

Randall David

Burt, M. A., D. A. Randall, and M. D. Branson, 2016: Dark warming. J. Climate, 29, 705-719. Kooperman, G. J., M. S. Pritchard, M. A. Burt, M. D. Branson, and D. A. Randall, 2016: Robust effects of cloud super-parameterization on simulated daily rainfall intensity statistics across multiple versions of the Community Earth System Model. J. Adv. Modeling Earth Syst., 8, doi:10.1002/ 2015MS000574.

Randall, D. A., A. D. Del Genio, L. J. Donner, W. D. Collins, and W. A. Klein, 2016: The Impact of ARM on Climate Modeling. Chapter 26 of The Atmospheric Radiation Measurement (ARM) Program: The First 20 Years, D. D. Turner and R. Ellingson, Eds. Meteorological Monographs, 57, published by the American Meteorological Society. DOI: 10.1175/AMSMONOGRAPHS-D-15-0050.1

DeMott, C. A., J. J. Benedict, N. P. Klingaman, S. J. Woolnough, and D A. Randall, 2016: Diagnosing ocean feedbacks to the MJO: SST-modulated surface fluxes and the moist static energy budget. J. Geophys. Res. Atmos., 121, 8350â8373, doi:10.1002/2016JD025098.

Kooperman, G. J., M. S. Pritchard, M. A. Burt, M. D. Branson, and D. A. Randall, 2016: Impacts of cloud super-parameterization on projected daily rainfall intensity climate changes in multiple versions of the Community Earth System Model. J. Adv. Modeling Earth Syst. (in press).

Eldred, C., and D. A. Randall, 2016: Total energy and potential enstrophy conserving schemes for the shallow water equations using Hamiltonian methods: Derivation and Properties (Part 1). Submitted to Geoscientific Model Development.

Eldred, C., and D. A. Randall, 2016: Total energy and potential enstrophy conserving schemes for the shallow water equations using Hamiltonian methods: Results (Part 2). Submitted to Geoscientific Model Development.

Ranjbar Vahid

1. Analysis and modeling of proton beam loss and emittance growth in the Relativistic Heavy Ion Collider Y. Luo, W. Fischer, and S. White , Phys. Rev. Accel. Beams 19, 021001 (2016) - Published 4 February 2016

2. Polarization response of RHIC electron lens lattices by V. H. Ranjbar, F. M\'{e}ot, M. Bai, et al. Accepted for publication in Phys. Rev. Accel Beams

Rappe Andrew

[1] R. B. Wexler, J. Martirez, and A. M. Rappe, "Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides", Chem. Mater., 28, 5365-5372 (2016)

[2] F. Streller, Y. Qi, J. Yang, F. Mangolini, A. M. Rappe, and R. W. Carpick, "Valence Band Control of Metal Silicide Films via Stoichiometry", J. Phys. Chem. Lett., 7, 2573-2578 (2016)

[3] Y. Qi, J. Yang, and A. M. Rappe, "Theoretical Modeling of Tribochemical Reaction on Pt and Au Contacts: Mechanical Load and Catalysis", ACS Appl. Mater. Interfaces, 8, 7529-7535 (2016)

[4] F. Streller, G. E. Wabiszewski, D. B. Durham, F. Yang, J. Yang, Y. Qi, D. J. Srolovitz, A. M. Rappe, and R. W. Carpick, "Novel Materials Solutions and Simulations for Nanoelectromechanical Switches", IEEE Holm Conference on Electrical Contacts (Holm) 363-369 (2015)

[5] H. Kim, J. Yang ,Y. Qi, J. Yang and A. M. Rappe, " Adsorption of Benzene on the RuO2 (110) Surface ", J. Phys. Chem. C (accepted)

[1] F. Wang, S. M. Young, F. Zheng, I. Grinberg, and A. M. Rappe, "Substantial bulk photovoltaic effect enhancement via nanolayering", Nat. Commun. 7:10419(1-7) (2016)

[2] L. Z. Tan and A. M. Rappe, "Enhancement of the bulk photovoltaic effect in topological insulators", Phys. Rev. Lett., 116, 237402(1-5) (2016)

[3] S. Liu, Y. Kim, L. Z. Tan and A. M. Rappe, "Strain-Induced Ferroelectric Topological Insulator", Nano. Lett. 16, 1663-1668 (2016)

[4] S. Dastidar, D. A. Egger, L. Z. Tan, S. B. Cromer, A. D. Dillon, S. Liu, L. Kronik, A. M. Rappe, and A. T. Fafarman, "High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide", Nano. Lett. 16, 3563- 3570 (2016)

[5] F. Zheng, J. A. Brehm, S. M. Young, Y. Kim and A. M. Rappe, "Substantial optical dielectric enhancement by volume compression in LiAsSe2", Phys. Rev. B, 93, 195210(1-8) (2016)

[6] L. Z. Tan, F. Zheng, S. M. Young, F. Wang, S. Liu and A. M. Rappe, "Shift current bulk photovoltaic effect in polar materials--hybrid and oxide perovskites and beyond",npj Computational Materials 2, 16026(1-12) (2016)

Rasch Philip

⢠Yan, H., Y. Qian, C. Zhao, H. Wang, M. Wang, B. Yang, X. Liu, and Q. Fu. (2015). A new approach to modeling aerosol effects on East Asian climate: Parametric uncertainties associated with emissions, cloud microphysics, and their interactions.Journal of Geophysical Research â Atmosphere, 120. doi:10.1002/2015JD023442 â¢

Yoon, J.-H., Wang S.-Y., Kravitz B., Hipps L., Gillies R., and Rasch, P.J. (2015). Increasing water cycle extremes in California and relation to ENSO cycle under global warming. Nature Communications,8657, doi:10.1038/ncomms9657. â¢

Yoon, J.-H., Wang, S.-Y., Kravitz B., Hipps L., Gillies, R., and Rasch, P. J. (2015). Extreme fire season in California: a glimpse into the future?. Bulletin of the American Meteorological Society, doi:10.1175/BAMS-D-15-00114.1. ⨠â¢

Yoon, Jin-Ho, Philip J. Rasch, Hailong Wang, V. Vinoj, and Dilip Ganguly. âThe Role of Carbonaceous Aerosols on Short-Term Variations of Precipitation over North Africa: Carbonaceous Aerosols on Rainfall Change over North Africa.â Atmospheric Science Letters 17, no. 7 (July 2016): 407â14. doi:10.1002/asl.672.⨠â¢

Zhang R, H Wang, Y Qian, PJ Rasch, RC Easter, PL Ma, B Singh, J Huang, and Q Fu. 2015. Quantifying sources, transport, deposition, and radiative forcing of black carbon over the Himalayas and Tibetan Plateau. Atmospheric Chemistry and Physics, 15, 6205- 6223. doi:10.5194/acp-15-6205-2015 ⨠â¢

Zhang R, H Wang, DA Hegg, Y Qian, SJ Doherty, C Dang, PL Ma, PJ Rasch, and Q Fu. 2015. Quantifying sources of black carbon in Western North America using observationally based analysis and an emission tagging technique in the Community Atmosphere Model, Atmospheric Chemistry and Physics, 15, 12805-12822. doi:10.5194/acpd-15-12805-2015 â¨

Rashkeev Sergey

1. A.R. Head, R. Tsyshevsky, L. Trotochaud, B. Eichhorn, M. M. Kuklja, H. Bluhm, Electron Spectroscopy and Computational Studies of Dimethyl Methylphosphonate, J. Phys. Chem. A 120 (2016) 1985â1991.

2. R.V. Tsyshevsky, A. Zverev, A. Mitrofanov, S.N. Rashkeev, M.M. Kuklja, Photochemistry of the α-Al2O3-PETN Interface, Molecules 21 (2016) 289-1-13 (invited paper).

3. R.V. Tsyshevsky, O. Sharia, M.M. Kuklja, Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials, Molecules 21 (2016) 236-1-22 (invited paper).

4. Fedwa El-Mellouhi, El Tayeb Bentria, Sergey N. Rashkeev, Sabre Kais, and Fahhad H. Alharbi. Enhancing intrinsic stability of hybrid perovskite solar cell by strong, yet balanced, electronic coupling. Nature Publishing Group: Scientific Reports 6, 30305 (2016).

5. H. M. Iftekhar Jaim, R. A. Isaacs, Sergey N. Rashkeev, Maija Kuklja, Daniel P. Cole, M. LeMieux, I. Jasiuk, S. Nilufar, and L. G. Salamanca-Riba. Sp2 Carbon in Al-6061 and Al-7075 alloys in the form of Crystalline Graphene Nanoribbons. Carbon 107, 56-66 (2016); doi: 10.1016/j.carbon.2016.05.053.

6. Golibjon Berdiyorov, Fadwa Elmellouhi, Mohammed Madjet, Fahhad Al Harbi, and Sergey Rashkeev. Electronic transport in organometallic perovskite CH3NH3PbI3: The role of organic cation orientations. Applied Physics Letters 108, 053901 (2016); doi: 10.1063/1.4941296.

1. Fedwa El-Mellouhi, Asma Marzouk, El Tayeb Bentria, Sergey N. Rashkeev, Sabre Kais, and Fahhad H. Alharbi. Hydrogen bonding and stability of hybrid organic-inorganic perovskites. ChemSusChem (accepted 08/22/2016, published online: doi: 10.1002/cssc.201600864.

Rauchwerger Lawrence

Harshvardhan, Adam Fidel, Nancy M. Amato, Lawrence Rauchwerger, "An Algorithmic Approach to Communication Reduction in Parallel Graph Algorithms," In Proc. IEEE Int.Conf. on Parallel Architectures and Compilation Techniques (PACT), San Francisco, CA, Oct 2015.

Adam Fidel, Francisco Coral Sabido, Colton Riedel, Nancy M. Amato, Lawrence Rauchwerger, "Fast Approximate Distance Queries in Unweighted Graphs using Bounded Asynchrony", in the Proc. of the Workshop on Languages and Compilers for Parallel Computing (LCPC), Springer (LNCS), 2016 (to appear).

Rehr John

"Molecular Dynamics Simulations of Supported Pt Nanoparticles with a Hybrid Sutton-Chen Potential", F.D. Vila, S.T. Hayashi, J.M. Moore, J.J. Rehr, The Journal of Physical Chemistry C 120 (2016) 14883-14891.

"Warm dense crystallography", R.A. Valenza, G.T. Seidler, Phys. Rev. B 93 (2016) 115135.

"Relativistic Dirac-Fock atom properties for Z=121 to Z=138", Z. Zhou, J.J. Kas, J.J. Rehr, W.C. Ermler, Journal Atomic Data and Nuclear Data Tables (2016), in press.

âParticle-hole cumulant approach for inelastic losses in x-ray spectraâ, J.J. Kas, J.J. Rehr, and J.B. Curtis Phys. Rev. B 94 (2016) 035156.

"Real-space Multiple-scattering theory of X-ray Spectra", J.J. Kas, K. Jorissen, J.J. Rehr, in "X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications", (2016, John Wiley & Sons).

"Dynamical effects in electron spectroscopy", J.S. Zhou, J.J Kas, L. Sponza, I. Reshetnyak, M. Guzzo, C. Giorgetti, M. Gatti, F. Sottile, J.J. Rehr, L. Reining, The Journal of Chemical Physics 143 (2015) 184109.

"Intracluster Atomic and Electronic Structural Heterogeneities in Supported Nanoscale Metal Catalysts", A. Elsen, U. Jung, F.D. Vila, Y. Li, O. V. Safonova, R. Thomas, M. Tromp, J. J Rehr, R.G. Nuzzo, A.I. Frenkel, The Journal of Physical Chemistry C 119 (2015) 25615-25627.

Reichler Thomas

Reichler, T. (2016): Poleward Expansion of the Atmospheric Circulation, in: T. Letcher (Ed.), Climate Change: Observed Impacts on Planet Earth, Elsevier, 2016, pp. 79-104.

Zhao, B., T. Reichler, C. Strong, and C. Penland (2016): Normal modes in North Atlantic atmosphere-ocean system and predicting North Atlantic SST, Climate Dynamics, (submitted).

Garrett, T., P. W. Staten, and T. Reichler (2016): The equipartition principle in large-scale meridional circulations in planetary atmospheres, Nature (in review).

Reichler, T., and J. S. Fitzgerald (2016): Stratospheric impacts on Arctic sea ice, Geophys. Res. Lett., (submitted).

Ren Chuang

1. L. Hao, J. Li, W. D. Liu, R. Yan, and C. Ren, âSimulation of stimulated Brillouin scattering and stimulated Raman scattering in shock ignition,â Physics of Plasmas 23, 042702 (2016); doi: 10.1063/1.4945647

2. H. Wen, A. V. Maximov, R. W. Short, J. F. Myatt, R. Yan, and C. Ren, âTwo-plasmon decay and stimulated Raman scattering instability in inhomogeneous plasmas at oblique laser incidence,â accepted by Phys. Plasmas

Ritz Steven

Aldo Rodríguez-Puebla, Peter Behroozi, Joel R. Primack, Anatoly Klypin, Christoph Lee, Doug Hellinger 2016, Halo and subhalo demographics with Planck cosmological parameters: Bolshoi- Planck and MultiDark-Planck simulations, MNRAS, 462, 893

Daniel Ceverino, Santiago Arribas, Luis Colina, Bruno RodríguezÂDelÂPino, Avishai Dekel, Joel Primack 2016, Velocities of warm galactic outflows from synthetic Hα observations of star- forming galaxies, MNRAS, 460, 2731

G. Barro,ÂM. Kriek,ÂP. G. Pérez-González,ÂJ. R. Trump,ÂD. C. Koo,ÂS. M. Faber,A. Dekel,ÂJ. R. Primack,ÂY. Guo,ÂD. D. Kocevski,ÂJ. C. Muñoz-Mateos,W. Rujoparkarn, andÂK. Seth 2016, Sub- kiloparsec ALMA Imaging of Compact Star-forming Galaxies at z ~ 2.5: Revealing the Formation of Dense Galactic Cores in the Progenitors of Compact Quiescent Galaxies, ApJ, 827, L32

Ryan Brennan,ÂViraj Pandya,ÂRachel S. Somerville,ÂGuillermo Barro,ÂAsa F. L. Bluck,ÂEdward N. Taylor,ÂStijn Wuyts,ÂEric F. Bell,ÂAvishai Dekel,ÂSandra Faber, Henry C. Ferguson,ÂAnton M. Koekemoer,ÂPeter Kurczynski,ÂDaniel H. McIntosh, Jeffrey A. Newman,ÂJoel Primack 2016, The Relationship Between Star-formation Activity and Galaxy Structural Properties in CANDELS and a Semi-analytic Model, http://arxiv.org/abs/1607.06075

Matteo Tomassetti, Avishai Dekel, Nir Mandelker, Daniel Ceverino, Sharon Lapiner, Sandra Faber, Omer Kneller, Joel Primack, Tanmayi Sai 2016, Evolution of galaxy shapes from prolate to oblate through compaction events, MNRAS, 458, 4477

Sandro Tachella, Aviishai Dekel, Marcella Carollo, Daniel Ceverino, Colin DeGraf, Sharon Lapiner, Nir Mandelker, Joel R. Primack 2015, Evolution of Density Profiles in High-z Galaxies: Compaction and Quenching Inside-Out, MNRAS, 458, 242

Sandro Tachella, Aviishai Dekel, Marcella Carollo, Daniel Ceverino, Colin DeGraf, Sharon Lapiner, Nir Mandelker, Joel R. Primack 2015, The confinement of star-forming galaxies into a main sequence through episodes of gas compaction, depletion and replenishment, MNRAS, 457, 2790

Daniel Ceverino, Jorge Sanchez Almeida, Casiana MuñozÂTuñÃn, Avishai Dekel, Bruce G. Elmegreen, Debra M. Elmegreen, and Joel Primack 2016, Gas inflow and metallicity drops in star-forming galaxies, MNRAS, 457, 2605

Shigeki Inoue, Avishai Dekel, Nir Mandelker, Daniel Ceverino, Frédéric Bournaud, Joel Primack 2016, Non-linear violent disc instability with high Toomre Q in high-redshift clumpy disc galaxies, MNRAS, 456, 2052

Aldo Rodríguez-Puebla, Joel R. Primack, Peter Behroozi, S. M. Faber 2016, Is Main Sequence Galaxy Star Formation Controlled by Halo Mass Accretion? MNRAS, 455, 2592

Daniel Ceverino, Joel Primack, Avishai Dekel 2015, Formation of elongated galaxies with low masses at high redshift, MNRAS, 453, 408

Gregory F. Snyder, Jennifer Lotz, Christopher Moody, Michael Peth, Peter Freeman, Daniel Ceverino, Joel Primack, Avishai Dekel 2015, Diverse structural evolution at z > 1 in cosmologically simulated galaxies, MNRAS, 451, 4290

Adi Zolotov, Avishai Dekel, Nir Mandelker, Dylan Tweed, Inoue Shigeki, Colin DeGraf, Daniel Ceverino, Joel R. Primack, Buillermo Barro, Sandra M. Faber 2015, MNRAS, 450, 2327

Mark Danovich, Avishai Dekel, Oliver Hahn, Daniel Ceverino, Joel Primack 2015, Four phases of angular-momentum buildup in high-z galaxies: from cosmic-web streams through an extended ring to disc and bulge, MNRAS, 449, 2087

Daniel Ceverino, Avishai Dekel, Dylan Tweed, Joel Primack 2015, Early formation of massive, compact, spheroidal galaxies with classical profiles by violent disc instability or mergers, MNRAS, 447, 3291

Sebastian Trujillo-Gomez, Anatoly Klypin, Pedro Colin, Daniel Ceverino, Kenza S. Arraki, Joel Primack 2015, Low-mass galaxy assembly in simulations: regulation of early star formation by radiation from massive stars, MNRAS, 446, 1140

Rivera Jacquez Hector

From pink to blue and back to pink again: changing the Co(II) ligation in a two-dimensional coordination network upon desolvation Diana Chisca, Lilia Croitor, Eduard B. Coropceanu,Oleg Petuhov, Svetlana G. Baca, Karl Krämer, Shi-Xia Liu, Silvio Decurtins, Hector J. Rivera-Jacquez, Artëm E. Masunov andMarina S. Fonari CrystEngComm, 2016,18, 384-389 DOI: 10.1039/C5CE01581B

New Two-Photon Absorbing BODIPY-Based Fluorescent Probe: Linear Photophysics, Stimulated Emission, and Ultrafast Spectroscopy Binglin Sui, Mykhailo V. Bondar, Dane Anderson, Hector J. Rivera-Jacquez, Artëm E. Masunov, and Kevin D. Belfield J. Phys. Chem. C, 2016, 120 (26), pp 14317â 14329 DOI: 10.1021/acs.jpcc.6b04426

New Two-Photon Absorbing BODIPY-Based Fluorescent Probe: Linear Photophysics, Stimulated Emission, and Ultrafast Spectroscopy By: Sui, Binglin; Bondar, Mykhailo V.; Anderson, Dane; et al. JOURNAL OF PHYSICAL CHEMISTRY C Volume: 120 Issue: 26 Pages: 14317- 14329 Published: JUL 7 2016

From pink to blue and back to pink again: changing the Co(II) ligation in a two-dimensional coordination network upon desolvation By: Chisca, Diana; Croitor, Lilia; Coropceanu, Eduard B.; et al. CRYSTENGCOMM Volume: 18 Issue: 3 Pages: 384-389 Published: 2016

Two-Photon Absorbing Phosphorescent Metalloporphyrins: Effects of Ï-Extension and Peripheral Substitution Tatiana V. Esipovaâ, Héctor J. Rivera-Jacquez§, Bruno Weberâ¥, Artëm E. Masunov§â¥#7, and Sergei A. Vinogradov*ââ¡ J. Am. Chem. Soc., Article ASAP DOI: 10.1021/jacs.6b09157

Rokhsar Daniel

1. Miyauchi S, Navarro D, Grigoriev IV, Lipzen A, Riley R, Chevret D, Grisel S, Berrin JG, Henrissat B, Rosso MN. (2016) Visual comparative omics of fungi for plant biomass deconstruction. Front Microbiol. 7:1335.

2. Peter M, Kohler A, Ohm RA, Kuo A, KrÃtzmann J, Morin E, Arend M, Barry KW, Binder M, Choi C, Clum A, Copeland A, Grisel N, Haridas S, Kipfer T, LaButti K, Lindquist E, Lipzen A, Maire R, Meier B, Mihaltcheva S, Molinier V, Murat C, Pöggeler S, Quandt CA, Sperisen C, Tritt A, Tisserant E, Crous PW, Henrissat B, Nehls U, Egli S, Spatafora JW, Grigoriev IV, Martin FM. (2016) Ectomycorrhizal ecology is imprinted in the genome of the dominant symbiotic fungus Cenococcum geophilum. Nat Commun. 7:12662.

3. Riley R, Haridas S, Wolfe KH, Lopes MR, Hittinger CT, Göker M, Salamov AA, Wisecaver JH, Long TM, Calvey CH, Aerts AL, Barry KW, Choi C, Clum A, Coughlan AY, Deshpande S, Douglass AP, Hanson SJ, Klenk HP, LaButti KM, Lapidus A, Lindquist EA, Lipzen AM, Meier-Kolthoff JP, Ohm RA, Otillar RP, Pangilinan JL, Peng Y, Rokas A, Rosa CA, Scheuner C, Sibirny AA, Slot JC, Stielow JB, Sun H, Kurtzman CP, Blackwell M, Grigoriev IV, Jeffries TW. (2016) Comparative genomics of biotechnologically important yeasts. Proc Natl Acad Sci U S A. 113(35):9882-9887.

4. Miyauchi S, Navarro D, Grigoriev IV, Lipzen A, Riley R, Chevret D, Grisel S, Berrin JG, Henrissat B, Rosso MN (2016) Visual comparative omics of fungi for plant biomass deconstruction. Front Microbiol. 7:1335.

5. Goodwin SB, McCorison CB, Cavaletto JR, Culley DE, LaButti K, Baker SE, Grigoriev IV. (2016) The mitochondrial genome of the ethanol-metabolizing, wine cellar mold Zasmidium cellare is the smallest for a filamentous ascomycete. Fungal Biology 120(8):961-974.

6. Arango Isaza RE, Diaz-Trujillo C, Dhillon B, Aerts A, Carlier J, Crane CF, V de Jong T, de Vries I, Dietrich R, Farmer AD, Fortes Fereira C, Garcia S, Guzman M, Hamelin RC, Lindquist EA, Mehrabi R, Quiros O, Schmutz J, Shapiro H, Reynolds E, Scalliet G, Souza M Jr, Stergiopoulos I, Van der Lee TA, De Wit PJ, Zapater MF, Zwiers LH, Grigoriev IV, Goodwin SB, Kema GH. (2016) Combating a global threat to a clonal crop: banana black sigatoka pathogen Pseudocercospora fijiensis (synonym Mycosphaerella fijiensis) genomes reveal clues for disease control. PLoS Genet. 12(8):e1005876.

7. Zeiner CA, Purvine SO, Zink EM, PaÅ¡a-ToliÄ L, Chaput DL, Haridas S, Wu S, LaButti K, Grigoriev IV, Henrissat B, Santelli CM, Hansel CM. (2016) Comparative analysis of secretome profiles of manganese(II)-oxidizing ascomycete fungi. PLoS One. 11(7):e0157844.

8. Castanera R, Lopez-Varas L, Borgognone A, LaButti K, Lapidus A, Schmutz J, Grimwood J, Perez G, Pisabarro AG, Grigoriev IV, Stajich JE, Ramírez L (2016) Transposable elements versus the fungal genome: impact on whole-genome architecture and transcriptional profiles. PLoS Genet. 12(6):e1006108.

9. Corrochano LM, Kuo A, Marcet-Houben M, Polaino S, Salamov A, Villalobos-Escobedo JM, Grimwood J, Ãlvarez MI, Avalos J, Bauer D, Benito EP, Benoit I, Burger G, Camino LP, Cánovas D, Cerdá-Olmedo E, Cheng JF, Domínguez A, Eliáš M, Eslava AP, Glaser F, Gutiérrez G, Heitman J, Henrissat B, Iturriaga EA, Lang BF, Lavín JL, Lee SC, Li W, Lindquist E, LÃpez-García S, Luque EM, Marcos AT, Martin J, McCluskey K, Medina HR, Miralles-Durán A, Miyazaki A, Muñoz-Torres E, Oguiza JA, Ohm RA, Olmedo M, Orejas M, Ortiz-Castellanos L, Pisabarro AG, Rodríguez-Romero J, Ruiz-Herrera J, Ruiz-Vázquez R, Sanz C, Schackwitz W, Shahriari M, Shelest E, Silva-Franco F, Soanes D, Syed K, Tagua VG, Talbot NJ, Thon MR, Tice H, de Vries RP, Wiebenga A, Yadav JS, Braun EL, Baker SE, Garre V, Schmutz J, Horwitz BA, Torres-Martínez S, Idnurm A, Herrera-Estrella A, GabaldÃn T, Grigoriev IV. (2016) Expansion of signal transduction pathways in fungi by extensive genome duplication. Curr Biol. 26(12):1577-1584.

Rollett Anthony (Tony)

⢠Wynblatt P, Chatain D (2015) Importance of interfacial step alignment in hetero-epitaxy and orientation relationships: the case of Ag on Ni substrates. Part 1 Computer Simulations, J Mater Sci 50:5262-5275.

⢠Cunningham R., Narra S.P., Ozturk T. et al. (2016). âEvaluating the Effect of Processing Parameters on Porosity in Electron Beam Melted Ti-6Al-4V via Synchrotron X-Ray Microtomography.â JOM, 68(3):1-7.

⢠Rao S., Cunningham R., Ozturk T, Rollett A.D. (2016). âMeasurement and Analysis of Porosity in Al-10Si-1Mg Components Additively Manufactured by Selective Laser Melting.â Materials Performance and Characterization, in press.

Romanowicz Barbara

French, S. W. and B. Romanowicz (2015) Broad plumes Rooted At The Base Of The Earth's Mantle Beneath Major Hotspots, Nature, 525, 95-99. French, S. W., Y. Zheng, B. Romanowicz and K. Yelick (2015) Parallel Hessian assembly for Seismic Waveform inversion using Global updates, Proceedings of the 29th IEEE International Parallel and Distributed Processing Symposium (2015) doi:10.1109/IPDPS.2015.58.

Romps David

J.T. Seeley and D.M. Romps, "Why does tropical convective available potential energy (CAPE) increase with warming?," Geophysical Research Letters, vol. 42, no. 23, 10429-10437, 2016

J.T. Seeley and D.M. Romps, "Tropical cloud buoyancy is the same in a world with or without ice," Geophysical Research Letters, vol. 43, no. 7, 3572-3579, 2016

D.M. Romps and N. Jeevanjee, "On the sizes and lifetimes of cold pools," Quarterly Journal of the Royal Meteorological Society, vol. 142, no. 696, 1517-1527, 2016

N. Jeevanjee and D.M. Romps, "Effective buoyancy at the surface and aloft," Quarterly Journal of the Royal Meteorological Society, vol. 142, no. 695, 811-820, 2015

W. Langhans, D.M. Romps, "The origin of water-vapor rings in tropical oceanic cold pools," Geophysical Research Letters, vol. 42, no. 18, 7825-7834, 2015 W. Langhans, K. Yeo, and D.M. Romps, "Lagrangian investigation of the precipitation efficiency of convective clouds," Journal of the Atmospheric Sciences, vol. 72, no. 3, 1045-1062 2015

J.P. Edman, D.M. Romps, "Self-consistency tests of large-scale-dynamics parameterizations for single-column modeling," Journal of Advances in Modeling Earth Systems, vol. 7, no. 1, 320â 334, 2015

Rosenzweig James

1. G. G. Manahan, A. Deng, O. Karger, Y. Xi, A. Knetsch, M. Litos, G. Wittig, T. Heinemann, J. Smith, Z.M. Sheng, D.A. Jaroszynski, G. Andonian, D.L. Bruhwiler, J.B. Rosenzweig, B. Hidding et al., âHot spots and dark current in advanced plasma wakefield acceleratorsâ, PRAB 19, 011303 (2016).

2. G. Wittig, O. Karger, A. Knetsch, Y. Xi, A. Deng, J.B. Rosenzweig, D.L. Bruhwiler, J. Smith, G.G. Manahan, Z.-M. Sheng, D.A. Jaroszynski and B. Hidding et al., âOptical plasma torch electron bunch generation in plasma wakefield acceleratorsâ, PRSTAB 18, 081304 (2015).

3. Georg Wittig, Oliver S. Karger, Alexander Knetsch, Yunfeng Xi, Aihua Deng, James B. Rosenzweig, David L. Bruhwiler, Jonathan Smith, Zheng-Ming Sheng, Dino A. Jaroszynski, Grace G. Manahan, Bernhard Hidding, âElectron beam manipulation, injection and acceleration in plasma wakefield accelerators by optically generated plasma density spikesâ, EAAC proceedings (2015).

4. A. Aschikhin et al., The FLASHForward Facility at DESY, NIM A 806, p. 175 (2016).

Rosso Kevin

Kerisit, Sebastien; Bylaska, Eric; Massey, Michael; McBriarty, Martin; Ilton, Eugene (2016), "Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (α-FeOOH): Interpretation of X-Ray Absorption Spectroscopy of Trace Polyvalent Metals", Inorganic Chemistry, Accepted.

Y. Chen, E.J. Bylaska, and J.H. Weare (2016) "Chapter 4: 1St Principle Estimation of Geochemically Important Transition Metal Oxide Properties: Structure and Dynamics of the Bulk, Surface and Mineral/Aqueous Fluid Interface" in Molecular Modeling of Geochemical Reactions: An Introduction, Ed. J. Kubicki, Wiley (in press 2016).

Rubin Edward

1. Ai C et al. Complete Genome Sequences of Evolved Arsenate-Resistant Metallosphaera sedula Strains. Genome Announc. 2015 Oct 1;3(5). pii: e01142-15. doi: 10.1128/genomeA.01142-15.

2. Aizenberg-Gershtein Y et al. High quality permanent draft genome sequence of Phaseolibacter flectens ATCC 12775(T), a plant pathogen of French bean pods. Stand Genomic Sci. 2016 Jan 13;11:4. doi: 10.1186/s40793-015-0127-5. eCollection 2016.

3. Alfaro M et al. Comparative and transcriptional analysis of the predicted secretome in the lignocellulose-degrading basidiomycete fungus Pleurotus ostreatus. Environ Microbiol. 2016 Apr 26. doi: 10.1111/1462-2920.13360. [Epub ahead of print]

4. Alivisatos AP et al. MICROBIOME. A unified initiative to harness Earth's microbiomes. Science. 2015 Oct 30;350(6260):507-8. doi: 10.1126/science.aac8480.

5. Anderson IJ et al. Complete genome sequence of the Antarctic Halorubrum lacusprofundi type strain ACAM 34. Stand Genomic Sci. 2016 Sep 10;11(1):70. doi: 10.1186/s40793-016-0194-2. eCollection 2016.

6. Arango Isaza RE et al. Combating a Global Threat to a Clonal Crop: Banana Black Sigatoka Pathogen Pseudocercospora fijiensis (Synonym Mycosphaerella fijiensis) Genomes Reveal Clues for Disease Control. PLoS Genet. 2016 Aug 11;12(8):e1005876. doi: 10.1371/journal.pgen.1005876.

7. Ardley J et al. High-quality permanent draft genome sequence of Ensifer medicae strain WSM244, a microsymbiont isolated from Medicago polymorpha growing in alkaline soil. Stand Genomic Sci. 2015 Dec 10;10:126. doi: 10.1186/s40793-015-0119-5. eCollection 2015.

8. Bashir M et al. Functional Metagenomics of Spacecraft Assembly Clean rooms: Presence of Virulence Factors Associated with Human Pathogens. Front Microbiol. 2016 Sep 9;7:1321. doi: 10.3389/fmicb.2016.01321. eCollection 2016.

9. Beall BF et al. Ice cover extent drives phytoplankton and bacterial community structure in a large north-temperate lake: implications for a warming climate. Environ Microbiol. 2016 Jun;18(6):1704-19. doi: 10.1111/1462-2920.12819.

10. Beam JP et al. Assembly and Succession of Iron Oxide Microbial Mat Communities in Acidic Geothermal Springs. Front Microbiol. 2016 Feb 15;7:25. doi: 10.3389/fmicb.2016.00025. eCollection 2016.

11. Belmann P et al. Bioboxes: standardised containers for interchangeable bioinformatics software. Gigascience. 2015 Oct 15;4:47. doi: 10.1186/s13742-015-0087-0. eCollection 2015.

12. Bendall ML et al. Genome-wide selective sweeps and gene-specific sweeps in natural bacterial populations. ISME J. 2016 Jul;10(7):1589-601. doi: 10.1038/ismej.2015.241. Epub 2016 Jan 8.

13. Berben T et al. Complete genome sequence of Thioalkalivibrio paradoxus type strain ARh 1(T), an obligately chemolithoautotrophic haloalkaliphilic sulfur-oxidizing bacterium isolated from a Kenyan soda lake. Stand Genomic Sci. 2015 Nov 19;10:105. doi: 10.1186/s40793-015-0097-7. eCollection 2015.

14. Berben T et al. Partial genome sequence of the haloalkaliphilic soda lake bacterium Thioalkalivibrio thiocyanoxidans ARh 2(T). Stand Genomic Sci. 2015 Oct 26;10:85. doi: 10.1186/s40793-015-0078-x. eCollection 2015.

15. Berben T et al. Partial genome sequence of Thioalkalivibrio thiocyanodenitrificans ARhD 1(T), a chemolithoautotrophic haloalkaliphilic sulfur-oxidizing bacterium capable of complete denitrification. Stand Genomic Sci. 2015 Oct 26;10:84. doi: 10.1186/s40793-015-0080-3. eCollection 2015.

16. Bewick AJ et al. On the origin and evolutionary consequences of gene body DNA methylation. Proc Natl Acad Sci U S A. 2016 Aug 9;113(32):9111-6. doi: 10.1073/pnas.1604666113.

17. Billings AF et al. Genome sequence and description of the anaerobic lignin-degrading bacterium Tolumonas lignolytica sp. nov. Stand Genomic Sci. 2015 Nov 19;10:106. doi: 10.1186/s40793-015-0100-3. eCollection 2015.

18. Blow MJ et al. The Epigenomic Landscape of Prokaryotes. PLoS Genet. 2016 Feb 12;12(2):e1005854. doi: 10.1371/journal.pgen.1005854. eCollection 2016 Feb.

19. Boden R et al. Permanent draft genome of Thermithiobaclillus tepidarius DSM 3134T, a moderately thermophilic, obligately chemolithoautotrophic member of the Acidithiobacillia. Stand Genomic Sci. 2016 Sep 26;11:74.

20. Bowers RM et al. Impact of library preparation protocols and template quantity on the metagenomic reconstruction of a mock microbial community. BMC Genomics. 2015 Oct 24;16(1):856. doi: 10.1186/s12864-015-2063-6.

21. Bredeson JV et al. Sequencing wild and cultivated cassava and related species reveals extensive interspecific hybridization and genetic diversity. Nat Biotechnol. 2016 May;34(5):562-70. doi: 10.1038/nbt.3535. Epub 2016 Apr 18.

22. Bremges A et al. MeCorS: Metagenome-enabled error correction of single cell sequencing reads. Bioinformatics. 2016 Jul 15;32(14):2199-201. doi: 10.1093/bioinformatics/btw144.

23. Browne P et al. Genomic composition and dynamics among Methanomicrobiales predict adaptation to contrasting environments. ISME J. 2016 Aug 23. doi: 10.1038/ismej.2016.104. [Epub ahead of print]

24. Brumm PJ et al. Complete genome sequence of Geobacillus thermoglucosidasius C56-YS93, a novel biomass degrader isolated from obsidian hot spring in Yellowstone National Park. Stand Genomic Sci. 2015 Oct 5;10:73. doi: 10.1186/s40793-015-0031-z. eCollection 2015.

25. Brumm PJ et al. Complete genome sequences of Geobacillus sp. WCH70, a thermophilic strain isolated from wood compost. Stand Genomic Sci. 2016 Apr 27;11:33. doi: 10.1186/s40793-016-0153-y. eCollection 2016.

26. Buels R et al. JBrowse: a dynamic web platform for genome visualization and analysis. Genome Biol. 2016 Apr 12;17(1):66. doi: 10.1186/s13059-016-0924-1.

27. Cadillo-Quiroz H et al. Complete Genome Sequence of Methanosphaerula palustris E1-9CT, a Hydrogenotrophic Methanogen Isolated from a Minerotrophic Fen Peatland. Genome Announc. 2015 Nov 5;3(6). pii: e01280-15. doi: 10.1128/genomeA.01280-15.

28. Castanera R et al. Transposable Elements versus the Fungal Genome: Impact on Whole-Genome Architecture and Transcriptional Profiles. PLoS Genet. 2016 Jun 13;12(6):e1006108. doi: 10.1371/journal.pgen.1006108. eCollection 2016 Jun.

29. Chen IM et al. Supporting community annotation and user collaboration in the integrated microbial genomes (IMG) system. BMC Genomics. 2016 Apr 26;17(1):307. doi: 10.1186/s12864-016-2629-y.

30. Choi DH et al. High-quality draft genome sequence of Gracilimonas tropica CL-CB462(T) (DSM 19535(T)), isolated from a Synechococcus culture. Stand Genomic Sci. 2015 Nov 11;10:98. doi: 10.1186/s40793-015-0088-8. eCollection 2015.

31. Coleman-Derr D et al. Plant compartment and biogeography affect microbiome composition in cultivated and native Agave species. New Phytol. 2016 Jan;209(2):798-811. doi: 10.1111/nph.13697.

32. Collier R et al. Use of Agrobacterium rhizogenes Strain 18r12v and Paromomycin Selection for Transformation of Brachypodium distachyon and Brachypodium sylvaticum. Front Plant Sci. 2016 May 24;7:716. doi: 10.3389/fpls.2016.00716. eCollection 2016.

33. Corrochano LM et al. Expansion of Signal Transduction Pathways in Fungi by Extensive Genome Duplication. Curr Biol. 2016 Jun 20;26(12):1577-84. doi: 10.1016/j.cub.2016.04.038.

34. Couturier M et al. Enhanced degradation of softwood versus hardwood by the white-rot fungus Pycnoporus coccineus. Biotech Biofuels. 2015 Dec 18;8:216. doi: 10.1186/s13068-015-0407-8. eCollection 2015.

35. Daly RA et al. Microbial metabolisms in a 2.5-km-deep ecosystem created by hydraulic fracturing in shales. Nat Microbiol. 2016 Sep 5;1:16146. doi: 10.1038/nmicrobiol.2016.146.

36. David AS et al. Draft Genome Sequence of Microdochium bolleyi, a Dark Septate Fungal Endophyte of Beach Grass. Genome Announc. 2016 Apr 28;4(2). pii: e00270-16. doi: 10.1128/genomeA.00270-16.

37. De Meyer SE et al. Symbiotic Burkholderia Species Show Diverse Arrangements of nif/fix and nod Genes and Lack Typical High-Affinity Cytochrome cbb3 Oxidase Genes. Mol Plant Microbe Interact. 2016 Aug;29(8):609-619.

38. De Meyer SE et al. High-quality permanent draft genome sequence of the Mimosa asperata - nodulating Cupriavidus sp. strain AMP6. Stand Genomic Sci. 2015 Oct 16;10:80. doi: 10.1186/s40793-015-0074-1. eCollection 2015.

39. De Meyer SE et al. High-quality permanent draft genome sequence of the Lebeckia ambigua-nodulating Burkholderia sp. strain WSM4176. Stand Genomic Sci. 2015 Oct 16;10:79. doi: 10.1186/s40793-015-0072-3. eCollection 2015.

40. Denef VJ et al. Chloroflexi CL500-11 Populations That Predominate Deep-Lake Hypolimnion Bacterioplankton Rely on Nitrogen-Rich Dissolved Organic Matter Metabolism and C1 Compound Oxidation. Appl Environ Microbiol. 2016 March;82(5):1423-32. doi: 10.1128/AEM.03014-15.

41. Denef VJ et al. Seasonal Succession Leads to Habitat-Dependent Differentiation in Ribosomal RNA:DNA Ratios among Freshwater Lake Bacteria. Front Microbiol. 2016 Apr 29;7:606. doi: 10.3389/fmicb.2016.00606. eCollection 2016.

42. Deng K et al. Development of a High Throughput Platform for Screening Glycoside Hydrolases Based on Oxime-NIMS. Front Bioeng Biotechnol. 2015 Oct 13;3:153. doi: 10.3389/fbioe.2015.00153. eCollection 2015.

43. Duncan DS et al. Detection of short-term cropping system-induced changes to soil bacterial communities differs among four molecular characterization methods. Soil Biol Biochem. 2016 May. 96, 160-168. doi:10.1016/j.soilbio.2016.02.002

44. Eiler A et al. Tuning fresh: radiation through rewiring of central metabolism in streamlined bacteria. ISME J. 2016 Aug;10(8):1902-14. doi: 10.1038/ismej.2015.260.

45. Eloe-Fadrosh EA et al. Global metagenomic survey reveals a new bacterial candidate phylum in geothermal springs. Nat Commun. 2016 Jan 27;7:10476. doi: 10.1038/ncomms10476.

46. Eloe-Fadrosh EA et al. Metagenomics uncovers gaps in amplicon-based detection of microbial diversity. Nat Microbiol. 1 Feb 2016;1:15032. doi:10.1038/nmicrobiol.2015.32

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164. Yang Y et al. Genome-wide analysis of lectin receptor-like kinases in Populus. BMC Genomics. 2016 Sep 1;17:699. doi: 10.1186/s12864-016-3026-2.

165. Zargar K et al. In vitro Characterization of Phenylacetate Decarboxylase, a Novel Enzyme Catalyzing Toluene Biosynthesis in an Anaerobic Microbial Community. Sci Rep. 2016 Aug 10;6:31362. doi: 10.1038/srep31362.

166. Zeiner CA et al. Comparative Analysis of Secretome Profiles of Manganese(II)-Oxidizing Ascomycete Fungi. PLoS One. 2016 Jul 19;11(7):e0157844. doi: 10.1371/journal.pone.0157844. eCollection 2016.

167. Zhou EM et al. High-quality draft genome sequence of the Thermus amyloliquefaciens type strain YIM 77409(T) with an incomplete denitrification pathway. Stand Genomic Sci. 2016 Feb 27;11:20. doi: 10.1186/s40793-016-0140-3. eCollection 2016.

Rubin Yoram

C.H. Wang, B. Harken, C.A. Osorio-Murillo, H.H. Zhu, and Y. Rubin. "Bayesian approach for probabilistic site characterization assimilating borehole experiments and Cone Penetration Tests." Engineering Geology.

Ruebel Oliver

- O. RÃbel, B. Loring, J.-L. Vay, D. P. Grote, R. Lehe, S. Bulanov, H. Vincenti, and E. W. Bethel, "WarpIV: In Situ Visualization and Analysis of Ion Accelerator Simulations," IEEE Computer Graphics & Applications, Scientific Visualization, 26(3), pp. 22-35, May/June, 2016. LBNL-1005718

- A.V. P. Grosset, A. Knoll, C.D. Hansen. âDynamically Scheduled Region-Based Image Compositing,â In Eurographics Symposium on Parallel Graphics and Visualization, June, 2016.

- A. V. P. Grosset, M. Prasad, C. Christensen, A. Knoll, C. Hansen. âTOD-Tree: Task-Overlapped Direct send Tree Image Compositing for Hybrid MPI Parallelism and GPUs,â In IEEE Transactions on Visualization and Computer Graphics, IEEE, pp. 1--1. 2016. DOI: 10.1109/tvcg.2016.2542069

- Bauer A., Abbasi H., Ahrens J., Childs H., Geveci B., Klasky S., Moreland K., O'Leary P., Vishwanath V., Whitlock B., Bethel E.W. In Situ Methods, Infrastructures, and Applications on High Performance Computing Platforms. Computer Graphics Forum, The Eurographics Association and John Wiley & Sons Ltd., Jan-2016.,

- Annie Preston, Ramyar Ghods, Jinrong Xie, Franz Sauer, Nick Leaf, Kwan-Liu Ma, Esteban Rangel, Eve Kovacs, Katrin Heitmann, Salman Habib, An Integrated Visualization System for Interactive Analysis of Large, Heterogeneous Cosmology Data, IEEE Pacific Visualization Symposium - (Apr. 2016)

- Dharshi Devendran, Suren Byna, Bin Dong, Brian van Straalen, Hans Johansen, Noel Keen, Nagiza Samatova. âCollective I/O Optimizations for Adaptive Mesh Refinement Data Writes on Lustre File System,â In Cray User Group (CUG) , May, 2016.

- Kenneth Moreland, Christopher Sewell, William Usher, Li-ta Lo, Jeremy Meredith, David Pugmire, James Kress, Hendrik Schroots, Kwan-Liu Ma, Hank Childs, Matthew Larsen, Chun-Ming Chen, Robert Maynard, Berk Geveci. âVTK-m: Accelerating the Visualization Toolkit for Massively Threaded Architectures,â In IEEE Computer Graphics and Applications, Vol. 36, No. 3, pp. 48--58. May/June, 2016. DOI: 10.1109/MCG.2016.48

- Xiaocheng Zou, David Boyuka, Dhara Desai, Daniel Martin, Suren Byna, Kesheng Wu, Kushal Bansal, Bin Dong, Wenzhao Zhang, Houjun Tang, Dharshi Devendran, David Trebotich, Scott Klasky, Hans Johansen, Nagiza Samatova. âAMR-aware In Situ Indexing and Scalable Querying,â In The 24th High Performance Computing Symposium (HPC), April, 2016.

- Houjun Tang, Suren Byna, Steven Harenberg, Xiaocheng Zou, Wenzhao Zhang, Kesheng Wu, Bin Dong, Oliver Rubel, Kristofer Bouchard, Scott Klasky, Nagiza Samatova. âUsage Pattern-Driven Dynamic Data Layout Reorganization,â In 16th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGrid), May, 2016. Among many other publications by the SDAV teams.

Ruzsinszky Adrienn

Bates, J.E., Laricchia, S. and Ruzsinszky, A. A Non-Local, Energy-Optimized Kernel: Recovering Second-Order Exchange in the Homogeneous Electron Gas, Physical Review B, 2016, 93, 045119

Ryne Robert

1)J. Qiang, âEfficient Three-Dimensional Poisson Solvers in Open Rectangular Conducting Pipe,â Computer Phys. Communication, vol 203, p. 122 (2016).

2) R. Huang, C. Mitchell, C. Papadopoulos, H. Qian, M. Venturini, J. Qiang, D. Filippetto, J. Staples, Q. Jia, and F. Sannibale, âOff-Axis Beam Dynamics in RF-Gun-Based Electron Photoinjectors,â submitted to Phys. Rev. ST Accel. Beams, in review.

3) M. W. Guetg, P. Emma, E. M. Lacoma, M. Leitner, J. Welch, F. Zhou, C. Mitchell, J. Qiang, âCollimation studies for LCLS-II,â submitted to Phys. Rev. ST Accel. Beams, in review.

4) G. Bassi, A. Blednykh and V. Smaluk. "Self-consistent Simulations and Analysis of the Coupled-Bunch Instability for Arbitrary Multi-bunch Configurations", Phys. Rev. Accel. Beams 19, 024401 (2016), Paper highlighted as Editorâs Suggestion.

5)G. Bassi, A. Blednykh, W. Cheng, F. Gao, J. Rose and D. Teytelman. "Analysis of Coupled-bunched Instabilities for the NSLS-II Storage Ring with a 500 MHz 7-cell PETRA-III Cavity", Nucl. Instr. Meth. Phys. Res. Sect. A, Volume 810, (2016).

Conceptual design and modeling of a six-dimensional bunch merging scheme for a muon collider, Y. Bao, G. Hanson, R. B. Palmer, and D. Stratakis, Phys. Rev. ST - Accel. Beams 19, 031001 (2016).

A. Liu et al., "Optimization of the magnetic horn for the nuSTORM non-conventional neutrino beam using the genetic algorithm", Volume 794, 11 September 2015, Pages 200â205, Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment

Saharay Moumita

1.Loganathan, N.; Yazaydin, A. O.; Bowers, G. M.; Kalinichev, A. G.; Kirkpatrick, R. J., Structure, Energetics and Dynamics of Cs+ and H2O in Hectorite : Molecular Dynamics Simulations with an Unconstrained Substrate Surface. J. Phys. Chem. C 2016, 120, 10298-10310.

2.Loganathan, N.; Yazaydin, A. O.; Bowers, G. M.; Kalinichev, A. G.; Kirkpatrick, R. J., Cation and Water Structure, Dynamics and Energetics in Smectite Clays : A Molecular Dynamics Study of Ca-Hectorite. J. Phys. Chem. C 2016, 120, 121429-12439.

3.Reddy, U. V.; Bowers, G. M.; Loganathan, N.; Bowden, M.; Yazaydin, A. O.; Kirkpatrick, R. J., Water Structure and Dynamics in Smectites : X-ray Diffraction and 2H NMR Spectroscopy of Mg-, Ca-, Sr-, Na-, Cs- and Pb- Hectorite J. Phys. Chem. C 2016, 120, 8863-8876.

4.Yazaydin, A. O.; Bowers, G. M.; Kirkpatrick, R. J., Molecular Dynamics Modeling of Carbon dioxide, Water and Natural Organic Matter in Na- Hectorite. Phys. Chem. Chem. Phys. 2015, 17, 23356-23367.

5.Bowers, G. M.; Argersinger, H. E. ; Reddy, U. V. ; Johnson, T. A. ; Arey, B. ; Bowden, M. ; Kirkpatrick, R. J., Integrated Molecular and Microscopic Scale Insight into Morphology and Ion Dynamics in Ca2+ Mediated Natural Organic Matter Floccs. J. Phys. Chem. C 2015, 119, 17773-17783.

6.Greathouse, J. A.; Hart, D. B.; Bowers, G. M.; Kirkpatrick, R. J.; Cygan, R. T., Molecular Simulation of Structure and Diffusion at Smectite-Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores. J. Phys. Chem. C 2015, 119, 17126-17136.

7.Kirkpatrick, R.J.; Kalinichev, A.G.; Bowers, G. M.; Yazaydin, A.O.; Krishnan, M.; Saharay M.; Morrow, C.P., NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries, American Mineralogist (invited for 100th anniversary volume), 2015, 100, 1341-1354.

Sakidja Ridwan

1. "Synergistic strain engineering effect of hybrid plasmonic, catalytic and magnetic core-shell nanocrystals", Maogang Gong, Xin Jin, Ridwan Sakidja, and Shenqiang Ren, Nano Letters, Vol. 12[15], Pages 8347-8353, (2015)

2. "Approximate lattice thermal conductivity of MAX phases at high temperature", Chandra Dhakal, Sitaram Aryal, Ridwan Sakidja, Wai-Yim Ching, Journal of the European Ceramic Society, Vol. 35[12], Pages 3203-3212 (2015)

3."In search of zero thermal expansion anisotropy in Mo5Si3 by strategic alloying", C. C. Dharmawardhana, Ridwan Sakidja, Sitaram Aryal, Wai-Yim Ching, J. Alloys and Compounds , Vol. 620, Pages 427-433 (2015)

4. "Charge-Transfer Magnets: Multiferroicity of Carbon-Based Charge-Transfer Magnets", W. Qin, M. Gong, X. Chen, T. A. Shastry, R. Sakidja, G. Yuan, M. C. Hersam, M. Wuttig and S. Ren, Advanced Materials, Vol. 27, Pages 734-739 (2015)

5. "Composition and oxidation controlled magnetism in ternary FeCoNi nanocrystals", Maogang Gong, Ridwan Sakidja, and Shenqiang Ren, Nano Research, Vol. 9 [3], Pages 831-836, (2016)

Sako Masao

"The Difference Imaging Pipeline for the Transient Search in the Dark Energy Survey", Kessler, R. et al., 2015, The Astronomical Journal, v150, 172 "OzDES multifibre spectroscopy for the Dark Energy Survey: first-year operation and results", Yuan, F. et al., 2015, Monthly Notices of the Royal Astronomical Society, 452, 3047

"Automated Transient Identification in the Dark Energy Survey", Goldstein, D. A. et al., 2015, The Astronomical Journal, 150, 82 "DES13S2cmm: the first superluminous supernova from the Dark Energy Survey", Papadopoulos, A. et al., 2015, Monthly Notices of the Royal Astronomical Society, 449, 1215

Sankaranarayanan Subramanian

1. Sanket A Deshmukh, Lee A Solomon, Ganesh Kamath, H Christopher Fry, Subramanian KRS Sankaranarayanan Nature Communications 7, 12367 (2016)

2. A. Erdemir, G. Ramirez, O. L. Eryilmaz, B. Narayanan, Y. Liao, G. Kamath, S.K.R.S. Sankaranarayanan Nature 536, 67â71 (2016).

3. D. Berman, S. A. Deshmukh, S.K.R.S. Sankaranarayanan et al. Science, 348, 1262024/1 (2015)

4. Z. Jiang et al. Nature Materials 14, 912 (2015) [DOI: 10.1038/nmat4321, 2015]

5. A. Ulvestad et al. Journal of Physical Chemistry Letters, 7 (15), 3008â3013 (2016)

6. B Narayanan et al. J. Phys. Chem C 120 (31), 17475-17483 (2016).

7. B. Narayanan et al. J. Phys. Chem. C, 2016, 120 (25), pp 13787â13800

8. M. Cherukara et al. Journal of Physical Chemistry Letters In Press (2016) DOI: 10.1021/acs.jpclett.6b01562

9. B. Narayanan et al. Applied Physics Letters 109 041901 (2016) 10. Berman et al. Nature Communications, 7, 12099(2016)

Sankaranarayanan Subramanian

1. A. Erdemir, G. Ramirez, O. L. Eryilmaz, B. Narayanan, Y. Liao, G. Kamath, S.K.R.S. Sankaranarayanan Nature 536, 67â71 (2016).

2. D. Berman, S. A. Deshmukh, S.K.R.S. Sankaranarayanan et al. Science, 348, 1262024/1 (2015)

3. Z. Jiang et al. Nature Materials 14, 912 (2015) [DOI: 10.1038/nmat4321, 2015]

4. A. Ulvestad et al. Journal of Physical Chemistry Letters, 7 (15), 3008â3013 (2016)

5. B Narayanan et al. J. Phys. Chem C 120 (31), 17475-17483 (2016).

6. B. Narayanan et al. J. Phys. Chem. C, 2016, 120 (25), pp 13787â13800

7. M. Cherukara et al. Journal of Physical Chemistry Letters In Press (2016) DOI: 10.1021/acs.jpclett.6b01562

8. B. Narayanan et al. Applied Physics Letters 109 041901 (2016)

9. Berman et al. Nature Communications, 7, 12099(2016)

10. Sanket A Deshmukh, Lee A Solomon, Ganesh Kamath, H Christopher Fry, Subramanian KRS Sankaranarayanan Nature Communications 7, 12367 (2016)

Sankaranarayanan Subramanian

1. A. Erdemir, G. Ramirez, O. L. Eryilmaz, B. Narayanan, Y. Liao, G. Kamath, S.K.R.S. Sankaranarayanan Nature 536, 67â71 (2016).

2. D. Berman, S. A. Deshmukh, S.K.R.S. Sankaranarayanan et al. Science, 348, 1262024/1 (2015)

3. Z. Jiang et al. Nature Materials 14, 912 (2015) [DOI: 10.1038/nmat4321, 2015]

4. A. Ulvestad et al. Journal of Physical Chemistry Letters, 7 (15), 3008â3013 (2016)

5. B Narayanan et al. J. Phys. Chem C 120 (31), 17475-17483 (2016).

6. B. Narayanan et al. J. Phys. Chem. C, 2016, 120 (25), pp 13787â13800

7. M. Cherukara et al. Journal of Physical Chemistry Letters In Press (2016) DOI: 10.1021/acs.jpclett.6b01562

8. B. Narayanan et al. Applied Physics Letters 109 041901 (2016)

9. Berman et al. Nature Communications, 7, 12099(2016)

10. Sanket A Deshmukh, Lee A Solomon, Ganesh Kamath, H Christopher Fry, Subramanian KRS Sankaranarayanan Nature Communications 7, 12367 (2016)

Sansoz Frederic

Aaron Porter, Chan Tran, Frederic Sansoz, "Intrinsic Nanotwin Effect on Thermal Boundary Conductance in Bulk and Single-Nanowire Twinning Superlattices", Physical Review B, 93, 195431 (2016)

Santra Biswajit

[1]R. Car, Nat. Chem. 8, 820 (2016). [2]J. Sun, B. K. Clark, S. Torquato, and R. Car, Nat. Commun. 6, 8156 (2015).

Sasikumar Kiran

1) Andrew Ulvestad, Kiran Sasikumar et. al., "In-situ 3D Imaging of Catalysis Induced Strain in Gold Nanoparticles", Journal of Physical Chemistry Letters 7 , 3008-3013 (2016).

2) Badri Narayanan, Kiran Sasikumar et. al., "Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization", The Journal of Physical Chemistry C 120 (31), 17475-17483 (2016).

3) Mathew J Cherukara, Badri Narayanan, Alper Kinaci, Kiran Sasikumar, Stephen K Gray, Maria KY Chan, Subramanian KRS Sankaranarayanan, "Ab-initio Based Bond Order Potential To Investigate Low Thermal Conductivity Of Stanene Nanostructures", The Journal of Physical Chemistry Letters 7, 3752-3759 (2016).

Savage Martin

1/ Magnetic structure of light nuclei from lattice QCD NPLQCD Collaboration (Emmanuel Chang (Washington U., Seattle) et al.). Published in Phys.Rev. D92 (2015) no.11, 114502 DOI: 10.1103/PhysRevD.92.114502 e-Print: arXiv:1506.05518 [hep-lat]

2/ Unitary Limit of Two-Nucleon Interactions in Strong Magnetic Fields William Detmold (MIT), Kostas Orginos (Jefferson Lab & William-Mary Coll.), Assumpta Parreno (Barcelona U., ECM & ICC, Barcelona U.), Martin J. Savage (Washington U., Seattle), Brian C. Tiburzi (City Coll., N.Y. & CUNY, Graduate School - U. Ctr. & RIKEN BNL), Silas R. Beane, Emmanuel Chang (Washington U., Seattle). Published in Phys.Rev.Lett. 116 (2016) no.11, 112301 DOI: 10.1103/PhysRevLett.116.112301 e-Print: arXiv:1508.05884 [hep-lat]

3/ Two nucleon systems at mÏâ450 MeV from lattice QCD Kostas Orginos (Jefferson Lab & William-Mary Coll.), Assumpta Parreno (Barcelona U., ECM & ICC, Barcelona U.), Martin J. Savage, Silas R. Beane, Emmanuel Chang (Washington U., Seattle), William Detmold (MIT, Cambridge, CTP). Aug 30, 2015. 22 pp. Published in Phys.Rev. D92 (2015) no.11, 114512 DOI: 10.1103/PhysRevD.92.114512 e-Print: arXiv:1508.07583 [hep-lat]

Saye Robert

R. I. Saye, Interfacial gauge methods for incompressible fluid dynamics, Science Advances

Saykally Richard

Smith, J. W.; Lam, R. K.; Shih, O.; Rizzuto, A. M.; Prendergast, D.; Saykally, R. J. Properties of Aqueous Nitrate and Nitrite from X-Ray Absorption Spectroscopy. J. Chem. Phys. 2015, 143.

Lam, R. K.; England, A. H.; Smith, J. W.; Rizzuto, A. M.; Shih, O.; Prendergast, D.; Saykally, R. J. The Hydration Structure of Dissolved Carbon Dioxide from X-Ray Absorption Spectroscopy. Chem. Phys. Lett. 2015, 633, 214â217.

Schaefer Henry

"Characterizing a Nonclassical Carbene with Coupled Cluster Methods: Cyclobutylidene" Wang, X.; Agarwal, J.; and Schaefer, H. F.* Phys. Chem. Chem. Phys. 2016, 18, 24560-24568

Scheibe Timothy

Scheibe, T. D., W. A. Perkins, M. C. Richmond, M. I. McKinley, P. D. J. Romero-Gomez, M. Oostrom, T. W. Wietsma, J. A. Serkowski, and J. M. Zachara, âPore-scale and multiscale numerical simulation of flow and transport in a laboratory-scale column,â Water Resources Research 51(2): 1023-1035, 10.1002/2014wr015959, 2015

Scheibe, T. D., K. Schuchardt, K. Agarwal, J. Chase, X. Yang, B. J. Palmer, A. M. Tartakovsky, T. Elsethagen, and G. Redden, âHybrid multiscale simulation of a mixing-controlled reaction,â Advances in Water Resources, 83: 228-239, doi:10.1016/j.advwatres.2015.06.006, 2015.

Scheibe, T. D., X. Yang, X. Chen and G. E. Hammond, âA hybrid multiscale framework for subsurface flow and transport simulations,â Procedia Computer Science 51: 1098-1107, doi:10.1016/j.procs.2015.05.276, 2015.

Yang, X., Y. Mehmani, W. A. Perkins, A. Pasquali, M. Schoenherr, K. Kim, M. Perego, M. L. Parks, N. Trask, M. T. Balhoff, M. C. Richmond, M. Geier, M. Krafczyk, L.-S. Luo, A. M. Tartakovsky, and T. D. Scheibe, âIntercomparison of 3D pore-scale flow and solute transport simulation methods,â Advances in Water Resources, doi:10.106/j.advwatres.2015.09.015, 2016.

Schenke Bjoern

1) T. Lappi, B. Schenke, S. Schlichting, R. Venugopalan, JHEP 1601 (2016) 061

2) W. van der Schee, B. Schenke, Phys.Rev.C92 (2015), 064907

3) A. Monnai, B. Schenke, Phys.Lett.B752 (2016) 317-321

4) J.-F. Paquet, C. Shen, G. S. Denicol, M. Luzum, B. Schenke, S. Jeon, C. Gale, Phys.Rev.C93 (2016), 044906

5) G. S. Denicol, A. Monnai, B. Schenke, Phys. Rev. Lett. 116, 212301 (2016)

6) H. Mantysaari, B. Schenke, Phys. Rev. Lett. 117, 052301 (2016) 7) H. Mantysaari, B. Schenke, Phys. Rev. D94, 034042 (2016)

Schiavilla Rocco

"Quantum Monte Carlo Methods for Nuclear Physics", J.Carlson, S.Gandolfi, F.Pederiva, S.C.Pieper, R.Schiavilla, K.E.Schmidt, and R.B.Wiringa, Rev. Mod. Phys. 87, 1067 (2015)

"Electromagnetic Structure of Few-Nucleon Ground States", L.E.Marcucci, F.Gross, M.T.Pena, M.Piarulli, R.Schiavilla, I.Sick, A.Stadler, J.W.Van Orden, and M.Viviani, topical review, J. Phys. G: Nucl. Part. Phys. 43, 023002 (2016)

"Nuclear Axial Currents in Chiral Effective Field Theory", A.Baroni, L.Girlanda, S.Pastore, R.Schiavilla, and M.Viviani, Phys. Rev. C 93, 015501 (2016); Phys. Rev. C 93, 049902(E) (2016)

"Chiral Electroweak Currents in Nuclei", D.O.Riska and R.Schiavilla, chapter to be published in "Quarks, Nuclei and Stars", World Scientific

"Tritium $\beta$-Decay in Chiral Effective Field Theory", A.Baroni, L.Girlanda, A.Kievsky, L.E.Marcucci, R.Schiavilla, and M.Viviani, Phys. Rev. C {94, 024003 (2016)

"Electromagnetic Response of 12C: A First-Principles Calculation", A.Lovato, S.Gandolfi, J.Carlson, S.C.Pieper, and R.Schiavilla, Phys. Rev. Lett. 117, 082501 (2016)

"Local Chiral Potentials and the Structure of Light Nuclei", M.Piarulli, L.Girlanda, R.Schiavilla, A.Kievsky, A.Lovato, L.E.Marcucci, S.C.Pieper, M.Viviani, R.B.Wiringa, submitted to Phys. Rev. C (arXiv:1606.06335)

Schlegel David

Raichoor et al. 2016 (https://arxiv.org/pdf/1505.01797.pdf)

Schlichting Soeren

M. Mace, S. Schlichting and R. Venugopalan, ``Off-equilibrium sphaleron transitions in the Glasma,'' Phys. Rev. D 93, no. 7, 074036 (2016)

Schmittfull Marcel

Near optimal bispectrum estimators for large-scale structure Marcel Schmittfull, Tobias Baldauf, Uroš Seljak Phys. Rev. D 91, 043530 (2015)

Eulerian BAO Reconstructions and N-Point Statistics Marcel Schmittfull, Yu Feng, Florian Beutler, Blake Sherwin, Man Yat Chu Phys. Rev. D 92, 123522 (2015)

Matter bispectrum of large-scale structure: Three-dimensional comparison between theoretical models and numerical simulations Andrei Lazanu, Tommaso Giannantonio, Marcel Schmittfull, E.P.S. Shellard Phys. Rev. D 93, 083517 (2016)

Schrier Joshua

A. Nourmahnad*, M. B. Wenny*, M. Zeller, J. Schrier, A. J. Norquist, âThe role of inorganic acidity on templated vanadate composition and dimensionalityâ J. Solid State Chem 236, 215- 221 (2016) doi:10.1016/j.jssc.2015.08.007

S. D. Pineda Flores*, G. C. Martin-Noble*, R. L. Phillips*, J. Schrier, âBio-inspired Electroactive Organic Molecules for Aqueous Redox Flow Batteries: 1. Thiophenoquinonesâ, J. Phys. Chem. C. 119, 21800-21809 (2015) doi: 10.1021/acs.jpcc.5b05346

Schwierz Nadine

N. Schwierz, C. V. Frost, P. L. Geissler and M. Zacharias. Dynamics of Seeded AÎ40-Fibril Growth from Atomistic Molecular Dynamics Simulations: Kinetic Trapping and Reduced Water Mobility in the Locking Step. J. Am. Chem. Soc., 138(2), 527-539, 2016

N. Schwierz, R. K. Lam, Z. Gamlieli, J. J. Tills, P. L. Geissler and R. J. Saykally. Hydrogen and electric power generation from liquid microjets: Design principles for optimizing conversion effciency. J. Phys. Chem. C, 120(27), 14513-14521, 2016

Selloni Annabella

[1] Selcuk, Sencer, and Annabella Selloni. "Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces." Nature Materials, in press (2016).

[2] Setvin, Martin, et al. "Following the Reduction of Oxygen on TiO2 Anatase (101) Step by Step." Journal of the American Chemical Society 138.30 (2016): 9565-9571.

[3] Li, Ye-Fei, and Annabella Selloni. "Pathway of Photocatalytic Oxygen Evolution on Aqueous TiO2 Anatase and Insights into the Different Activities of Anatase and Rutile." ACS Catalysis 6.7 (2016): 4769-4774.

[4] Xiao Shi, S. L. Bernasek, A. Selloni, âFormation, Electronic Structure, and Defects of Ni Substituted Spinel Cobalt Oxide: a DFT+U Studyâ, J. Phys. Chem. C, 2016, 120 (27)

Sembroski Glenn

A. U. Abeysekara et al, VERITAS and multiwavelength observations of the BL Lacertae object 1ES 1741+196, MNRAS (July 01, 2016) 459 (3): 2550-2557.

A. Archer et al., 2016 TeV Gamma-ray Observations of The Galactic Center Ridge By VERITAS, Astrophys. J. 821 129 [1602.08522]

A. U. Abeysekara1 et al. A SEARCH FOR BRIEF OPTICAL FLASHES ASSOCIATED WITH THE SETI TARGET KIC 8462852, The Astrophysical Journal Letters, 818:L33 (6pp), 2016 February 20

S. Archambault et al., Upper limits from five years of blazar observations with the VERITAS Cherenkov telescopes, Astron.J. 151 (2016) 142 S. Archambault, et al., Discovery of Very High Energy Gamma Rays from 1ES 1440+122, MNRAS 461 (1): 202-208 (June 2016) doi: 10.1093/mnras/stw1319.

Shalf John

* C.S. Daley, L. Ramakrishnan, S. Dosanjh, N.J. Wright , "Analyses of Scientific Workflows for Effective Use of Future Architectures", The 6th International Workshop on Big Data Analytics: Challenges, and Opportunities (BDAC-15), 2015,

* Wahid Bhimji, Debbie Bard, Melissa Romanus, David Paul, Andrey Ovsyannikov, Brian Friesen, Matt Bryson, Joaquin Correa, Glenn K. Lockwood, Vakho Tsulaia, Suren Byna, Steve Farrell, Doga Gursoy,Chris Daley,Vince Beckner, Brian Van Straalen, Nicholas J. Wright , Katie Antypas, Prabhat, "Accelerating Science with the NERSC Burst Buffer Early User Program", Cray User Group, May 11, 2016,

- George Michelogiannakis, Xiaoye S. Li, David H. Bailey, John Shalf, "Extending Summation Precision for Network Reduction Operations", Springer International Journal of Parallel Programming, December 2015, 43:6:1218-1243, doi: 10.1007/s10766-014-0326-5

- Didem Unat, Tan Nguyen, Weiqun Zhang, Muhammed Nufail Farooqi, Burak⦠more authors » "TiDA: High-Level Programming Abstractions for Data Locality Management", ISC 2016: International Supercomputing conference,June 2016,

- Farzad Fatollahi-Fard, David Donofrio, George Michelogiannakis, John Shalf, "OpenSoC Fabric: On-Chip Network Generator", ISPASS 2016: International Symposium on Performance Analysis of Systems and Software,IEEE, April 2016,

* Antypas, Bard, Bhimji, Declerck, He, Jacobsen, Cholia, Prabhat, N. J. Wright . â Cori - A System to Support Data-Intensive Computing.â Cray User Group, May 11, 2016.

* Douglas Doerfler, Jack Deslippe, Samuel Williams, Leonid Oliker, Brandon Cook, Thorsten Kurth, Mathieu Lobet, Tareq Malas, Jean-Luc Vay and Henri Vincenti, âApplying the Roofline Performance Model to the Intel Xeon Phi Knights Landing Processorâ, Conference Paper, ISC 2016 IXPUG Workshop, Frankfurt, DE, June 2016.

Shams Hengameh

Jahed Z, Soheilypour M, Peyro M, Mofrad MRK., Journal of Cell Science, J Cell Sci 129.17, 3219-3229 (2016) Soheilypour M, Peyro M, Jahed Z, Mofrad MRK., Cellular and Molecular Bioengineering, DOI:10.1007/s12195-016-0443-x

Shang Shunli

1. G. Lindwall, S. L. Shang, N. R. Kelly, T. Anderson, Z. K. Liu, âThermodynamics of the S-Sn system: Implication for synthesis of earth abundant photovoltaic absorber materialsâ, Solar Energy 125 (2016) 314-323. http://dx.doi.org/10.1016/j.solener.2015.12.013

2. Z. Q. Liu, M. D. Biegalski, S. L. Hsu, S. L. Shang, C. Marker, J. Liu, L. Li, L. S. Fan, T. L. Meyer, A. T. Wong, J. A. Nichols, D. Y. Chen, L. You, Z. H. Chen, Kai Wang, Kevin Wang, T. Z. Ward, Z. Gai, H. N. Lee, A. S. Sefat, V. Lauter, Z. K. Liu, and H. M. Christen, âEpitaxial growth of intermetallic MnPt films on oxides and large exchange biasâ, Advanced Materials 28 (2016) 118-123. http://dx.doi.org/10.1002/adma.201502606

3. S. L. Shang, B. C. Zhou, W. Y. Wang, A. J. Ross, X. L. Liu, Y. J. Hu, H. Z. Fang, Y. Wang, and Z. K. Liu, "A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients", Acta Materialia 109 (2016) 128-141. http://dx.doi.org/10.1016/j.actamat.2016.02.031

4. S. L. Shang, G. Lindwall, Y. Wang, J. M. Redwing, T. Anderson, and Z. K. Liu, "Lateral versus vertical growth of two-dimensional layered transition- metal dichalcogenides: Thermodynamic insight into MoS2", Nano Letters 16 (2016) 5742-5750. http://dx.doi.org/10.1021/acs.nanolett.6b02443

5. W. W. Xu, S. L. Shang, B. C. Zhou, Y. Wang, L. J. Chen, C. P. Wang, X. J. Liu, and Z. K. Liu, âA first-principles study of diffusion coefficients of alloying elements in dilute α-Ti alloysâ, Physical Chemistry Chemical Physics 18 (2016) 16870-16881. http://dx.doi.org/10.1039/C6CP01899H

6. B. C. Zhou, S. L. Shang, Y. Wang, and Z. K. Liu, âA first-principles study of diffusion coefficients of non-rare earth alloying elements in dilute Mg alloysâ, Acta Materialia 103 (2016) 573-586. http://dx.doi.org/10.1016/j.actamat.2015.10.010

Sharifzadeh Sahar

1. T. Rangel, K. Berland, S. Sharifzadeh, F. Brown-Altvatar, K. Lee, P. Hyldgaard, L. Kronik, and J.B. Neaton, âStructural and Excited-State Properties of Oligoacene Crystals from First Principles,â Physical Review B 93, 115206 (2016).

2. A.G. Wardrip, A. Mazaheripour, N. Husken, J.-M. Jocson, A. Bartlett, R. Lopez, N. Frey, C. B. Markegard, G. Kladnik, A. Cossaro, L. Floreano, A. Verdini, A. M. Burke, M.N. Dickson, I. Kymissis, D. Cvetko, A. Morgante, S. Sharifzadeh, H. Nguyen, and A. A. Gorodetsky, âLength-Independent Charge Transport in Chimeric Molecular Wires,â Angewandte Chemie, in press (2016).

Shay Michael

1) Shay, M. A., T. D. Phan, C. C. Haggerty, M. Fujimoto, J. F. Drake, K. Malakit, P. A. Cassak, and M. Swisdak, Kinetic signatures of the region surrounding the X-line in asymmetric (magnetopause) reconnection, Geophysical Research Letters, Vol. 43, p. 4145, 2016, doi 10.1002/2016GL069034.

2) Haggerty, C. C., M. A. Shay, J. F. Drake, T. D. Phan, and C. T. McHugh, The competition of electron and ion heating during magnetic reconnection, Geophysical Research Letters, Vol. 42, p. 9657, 2015. doi:10.1002/2015GL065961

3) Eastwood, J. P., T. D. Phan, P. A. Cassak, D. J. Gershman, C. Haggerty, K. Malakit, M. A. Shay, R. Mistry et al., Ion-scale secondary flux-ropes generated by magnetopause reconnection as resolved by MMS, Geophysical Research Letters, Vol. 43, p. 4716, 2016, doi:10.1002/2016GL068747.

4) Øieroset, M., T. D. Phan, C. Haggerty, M. A. Shay, J. P. Eastwood, D. J. Gershman, J. F. Drake, M. Fujimoto, R. E. Ergun, F. S. Mozer, M. Oka, R. B. Torbert, J. L. Burch, S. Wang, L. J. Chen, M. Swisdak, C. Pollock, J. C. Dorelli, S. A. Fuselier, B. Lavraud, B. L. Giles, Y. Saito, L. A. Avanov, W. paterson, R. J. Strangeway, C. T. Russell, Y. Khotyaintsev, P. A. Lindqvist, and K. Malakit, MMS observations of large guide field symmetric reconnection between colliding reconnection jets at the center of a magnetic flux rope at the magnetopause, Geophysical Research Letters, 43, 5536, 2016, doi:10.1002/2016GL069166.

Shields George

The Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters B. Temelso, C. R. Renner, G. C. Shields J. Chem. Theory and Comp 11(4), 1439â1448 (2015) (DOI: 10.1021/ct500944v)

Siefert Christopher

G. Ballard, C. Siefert, and J. Hu. Reducing Communication Costs for Sparse Matrix Multiplication within Algebraic Multigrid. SIAM Journal on Scientific Computing, Volume 38(3), pp. C203-C231, 2016.

Sinclair Donald

1) The chiral phase transition for lattice QCD with 2 color-sextet quarks By J.B. Kogut, D.K. Sinclair. arXiv:1507.00375 [hep-lat]. 10.1103/PhysRevD.92.054508. Phys.Rev. D92 (2015) no.5, 054508.

Smit Berend

D. Banerjee, A.M. Plonka, C.M. Simon, R.K. Motkuri, J. Liu, X. Chen, B. Smit, J.B. Parise, M. Haranczyk, P.K. Thallapally - Metal-Organic Framework with Optimal Adsorption, Separation, and Selectivity towards Xenon â Nature Communications 7 (2016) 11831

R. Mercado, B. Vlaisavljevich, L.C. Lin, K. Lee, Y. Lee, J. A. Mason, D. Xiao, M. Gonzalez, M. Kapelewski, J. Neaton, and B. Smit. Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using MetalâOrganic Frameworks. J. Chem. Phys. C, 2016, 120 (23), 12590-12604.

Katira, Shachi, et al. "Pre-transition effects mediate forces of assembly between transmembrane proteins." Elife 5 (2016): e13150.

Smith Jeremy

1. Hu X, Hong L, Smith MD, Neusius T, Cheng X and Smith JC. The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time. Nature Phys., 2016, 12, 171-174

2. Johnston, R.C., Zhou, J., Smith, J.C. and Parks, J.M. Toward Quantitatively Accurate Calculation of the Redox-Associated Acid-Base and Ligand-Binding Equilibria of Aquacobalamin. J. Phys. Chem. B 2016, 120, 7307-7318

3. Petridis, L.; Smith, J. C., Conformations of Low-Molecular-Weight Lignin Polymers in Water. ChemSusChem 2016, 9 (3), 289-295.

4. Smith MD, Petridis L, Cheng X, Mostofian B, Smith JC: Enhanced Sampling Simulation Analysis of the Structure of Lignin in the THF-Water Miscibility Gap. Phys Chem Chem Phys 2016; 18(9):6394-8

5. Smith MD, Mostofian B, Petridis L, Cheng X, Smith JC: Molecular Driving Forces Behind the Tetrahydrofuran-Water Miscibility Gap. J Phy Chem B 2016;120(4):740-7

6. Sangha A, Petridis L, Cheng X, Smith JC: Relative Binding Affinities of Monolignols to Horseradish Peroxidase. J Phy Chem B 2016, 120(31):7635-40

7. Smith MD, Mostofian B, Cheng X, Petridis L, Cai CM, Wyman CE and Smith JC. Cosolvent pretreatment in cellulosic biofuel production: effect of tetrahydrofuran-water on lignin structure and dynamics. Green Chem. 2016, 18, 1268-1277

8. Harris BJ, Cheng X, Frymier P: The Structure and Function of Photosystem I - [FeFe] Hydrogenase Protein Fusions: An All-Atom Molecular Dynamics Study. J Phys Chem B. 2016;120(4):599-609

Snurr Randall

P. Deria, S. Li, H. Zhang, R.Q. Snurr, J.T. Hupp, O.K. Farha, âA MOF platform for incorporation of complementary organic motifs for CO2 binding,â Chem. Commun. 51, 12478-12481 (2015).

D.A. Gomez-Gualdron, S.T. Dix, R.B. Getman, R.Q. Snurr, âA modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation,â Phys. Chem. Chem. Phys. 17, 27596 â 27608 (2015).

P. Deria, D.A. GÃmez-GualdrÃn, W. Bury, H.T. Schaef, T.C. Wang, P.K. Thallapally, A.A. Sarjeant, R.Q. Snurr, J.T. Hupp, O.K. Farha, âUltraporous, water stable, and breathing zirconium-based metal-organic frameworks with ftw topology,â J. Am. Chem. Soc. 137, 13183-13190 (2015).

D.A. GÃmez-GualdrÃn, P.Z. Moghadam, J.T. Hupp, O.K. Farha, R.Q. Snurr, âApplication of consistency criteria to calculate BET areas of micro- and mesoporous metal-organic frameworks,â J. Am. Chem. Soc. 138, 215-224 (2016).

Y.G. Chung, D.A. GÃmez-GualdrÃn, P. Li, K.T. Leperi, P. Deria, H. Zhang, N.A. Vermuleen, J.F. Stoddart, F. You, J.T. Hupp, O.K. Farha, R.Q. Snurr, âIn silico discovery of metal-organic frameworks for pre-combustion CO2 capture using a genetic algorithm,â Sci. Adv., in press.

S. Li, Y.G. Chung, R.Q. Snurr, âHigh-throughput screening of metal-organic frameworks for CO2 capture in the presence of water,â Langmuir, in press.

D.A. GÃmez-GualdrÃn, C. M. Simon, W. Lassman, D. Chen, R. L. Martin, M. Haranczyk, O. K. Farha, B. Smit, and R. Q. Snurr. "Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials."Chemical Engineering Science, in press.

D.A. Gomez-Gualdron, Y. J. ColÃn, X. Zhang, T. C. Wang, Y. S. Chen, J. T. Hupp, T. Yildirim, O. K. Farha, J. Zhang, and R. Q. Snurr. "Evaluating topologically diverse metal-organic frameworks for cryo-adsorbed hydrogen storage." Energy & Environmental Science, in press.

Sosonkina Masha

1. Authors: A.M. Shirokov, I.J. Shin, Y. Kim, M. Sosonkina, P. Maris, J.P. Vary Article title: N3LO NN interaction adjusted to light nuclei in ab exitu approach Article reference: PLB32194 Journal title: Physics Letters B Final version published online: 18-AUG-2016 Full bibliographic details: Physics Letters B (2016), pp. 87-91 DOI information: 10.1016/j.physletb.2016.08.006 http://dx.doi.org/10.1016/j.physletb.2016.08.006

2. Authors: T. Dytrych, P. Maris, K. D. Launey, J. P. Draayer, J. P. Vary, D. Langr, E. Saule, M. A. Caprio, U. Catalyurek, M. Sosonkina. Article title: Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei Journal title: Computer Physics Communications Vol. 207, October 2016, Pages 202â210 http://www.sciencedirect.com/science/article/pii/S0010465516301680

3. Authors: E. Coleman, M. Sosonkina Article title: Evaluating a Persistent Soft Fault Model on Preconditioned Iterative Methods Conference: In Proc. of Parallel and Distributed Processing Techniques and Applications, July 2017, Las Vegas, NV.

Sovinec Carl

J. P. Sauppe and C. R. Sovinec, "Two-fluid and finite Larmor radius effects on helicity evolution in a plasma pinch," Physics of Plasmas 23, 032303 (2016).

C. R. Sovinec, "Stabilization of numerical interchange in spectral-element magneto-hydrodynamics," Journal of Computational Physics 319, 61 (2016).

N. A. Roberds, L. Guazzotto, J. D. Hanson, J. L. Herfindal, E. C. Howell, D. A. Maurer and C. R. Sovinec, "Simulations of sawtoothing in a current carrying stellarator," accepted for publication in Physics of Plasmas.

Spera Frank

Ryan T. Neilson, Frank J. Spera, Mark S. Ghiorso (2016) Thermodynamics, self-diffusion, and structure of liquid NaAlSi3O8 to 30 GPa by classical molecular dynamics simulations, American Mineralogist, v. 101, i. 9, p. 2029-2040, doi:10.2138/am-2016-5486

Frank J. Spera, Jason S. Schmidt, Wendy A. Bohrson, Guy A. Brown (2016) Dynamics and thermodynamics of magma mixing: Insights from a simple exploratory model, American Mineralogist, v.101,i. 3. p. 627-643, doi: 10.2138/am-2016-5305

Spong Don

M.A. Van Zeeland, W.W. Heidbrink, S.E. Sharapov, D. Spong, A. Cappa, Xi Chen, C. Collins, M. García- Muñoz, N.N. Gorelenkov, G.J. Kramer, P. Lauber, Z. Lin and C. Petty, âElectron cyclotron heating can drastically alter reversed shear Alfvén eigenmode activity in DIII-D through finite pressure effects,â Nuclear Fusion 56 (2016) 112007.

C. R. Cook, C. C. Hegna, J. K. Anderson, K. J. McCollam, J. Boguski, R. Feng, J. J. Koliner, D. A. Spong and S. P. Hirshman, âIdentification of island-induced Alfvén eigenmodes in a reversed field pinch,â Plasma Physics and Control. Fusion 58 (2016) 054004.

G J Kramer, A Bortolon, N M Ferraro, D A Spong, N A Crocker, D S Darrow, E D Fredrickson, S Kubota, J-K Park, M PodestÃ, W W Heidbrink and the NSTX Team, âMitigation of Alfvénic activity by 3D magnetic perturbations on NSTX,â Plasma Phys. Control. Fusion 58 (2016) 085003.

Sarff, J.S. ; Almagri, A.F.; Anderson, J.K.; Borchardt, M.; Cappechi, W.; Carmody, D.; Caspary, K.; Chapman, B.E.; Den Hartog, D.J.; Duff, J.; Eilerman, S.; Falkowski, A.; Forest, C.B.; Galante, M.; Goetz, J.A.; Holly, D.J.; Koliner, J.; Kumar, S.; Lee, J.D.; Liu, D.; McCollam, K.J.; McGarry, M.; Mirnov, V.V.; Morton, L.; Munaretto, S.; Nornberg, M.D.; Nonn, P.D.; Oliva, S.P.; Parke, E.; Pueschel, M.J.; Reusch, J.A.; Sauppe, J.; Seltzman, A.; Sovinec, C.R.; Stone, D.; Theucks, D.; Thomas, M.; Triana, J.; Terry, P.W.; Waksman, J.; Whelan, G.C.; Brower, D.L.; Ding, W.X.; Lin, L.; Demers, D.R.; Fimognari, P.; Titus, J.; Auriemma, F.; Cappello, S.; Franz, P.; Innocente, P.; Lorenzini, R.; Martines, E.; Momo, B.; Piovesan, P.; Puiatti, M.; Spolaore, M.; Terranova, D.; Zanca, P.; Davydenko, V.I.; Deichuli, P.; Ivanov, A.A.; Polosatkin, S.; Stupishin, N.V.; Spong, D.; Craig, D.; Stephens, H.; Harvey, R.W.; Cianciosa, M.; Hanson, J.D.; Breizman, B.N.; Li, M.; Zheng, "Overview of results from the MST reversed field pinch experiment," L.J., Nuclear Fusion, v 55, n 10, p 104006 (8 pp.), Oct. 2015.

Steefel Carl

Dwivedi, D., C.I. Steefel, B. Arora, G. Bisht (2016), Impact of intra-meander hyporheic flow on nitrogen cycling, Accepted, Procedia Earth and Planetary Science.

Arora, B., D. Dwivedi, N. F. Spycher, and C. I. Steefel (2016), On modeling CO2 dynamics in a floodplain aquifer, Accepted, Procedia Earth and Planetary Science.

Stetcu Ionel

Aurel Bulgac, Piotr Magierski, Kenneth J. Roche, and Ionel Stetcu, Induced Fission of Pu240 within a Real- Time Microscopic Framework, Phys. Rev. Lett. 116, 122504 (2016). Featured in APS News: http://physics.aps.org/synopsis-for/10.1103/PhysRevLett.116.122504

Stocks G. Malcolm

Kh. Odbadrakh, G. Samolyuk, D. Nicholson, Y. Osetsky, R.E. Stoller, G.M. Stocks, âDecisive role of magnetism in the interaction of chromium and nickel solute atoms with Â-screw dislocation core in body-centered cubic iron.â Acta Materialia 121 (2016) 137â143

G. D. Samolyuk, Y. N. Osetsky and R. E. Stoller, âPROPERTIES OF VACANCY COMPLEXES WITH HYDROGEN AND HELIUM ATOMS IN TUNGSTEN FROM FIRST PRINCIPLESâ, Fusion Science and Technology, accepted for publication.

G D Samolyuk, L K Béland, G M Stocks and R E Stoller, âElectronâphonon coupling in Ni-based binary alloys with application to displacement cascade modelingâ, J. Phys.: Condens. Matter 28 (2016) 175501

Interplay between intercalated oxygen superstructures and monolayer h-BN on Cu(100), Chuanzu Ma, Jewook Park, Lei Lium Yong-Sung Kim, Mina Yoon, Arthur P. Baddorf, Gong Gu, An-Ping Li, ÂPhys. Rev. BÂ94, 064106 (2016)

Tailoring Vacancies Far Beyond Intrinsic Levels Changes the Carrier Type in Monolayer MoSe2-x CrystalsVacancy induced anomalies in optical and electric properties of se-deficient MoSe2 monolayers beyond intrinsic levels,ÂMahjouri-Samani, Masoud; Liang, Liangbo; Oyedele, Akinola; Kim, Yong-Sung; tian, mengkun; Cross, Nicholas; Wang, Kai; Lin, Ming-Wei; Boulesbaa, Abdelaziz; Rouleau, Christopher; Puretzky, Alexander; Xiao, Kai; Yoon, Mina; Eres, Gyula; Duscher, Gerd; Sumpter, Bobby; Geohegan, DavidÂ(Nano Lett. 16, 5213 (2016)):Â

Kai Wang, Bing Huang, Mengkun Tian, Frank Ceballos, Ming-Wei Lin, Masoud Mahjouri-Samani,ÂAbdelaziz Boulesbaa,ÂAlexander A. Puretzky, Christopher M. Rouleau, Mina Yoon, Hui Zhao, Kai Xiao, Gerd Duscher, David B. Geohegan, Interlayer Coupling in Twisted WSe2/WS2ÂBilayer Heterostructures Revealed by Optical SpectroscopyÂACS NanoÂ10, 6612-6622 (2016)

Zhequan Yan, Liang Chen, Mina Yoon, and Satish Kumar, Phonon Transport at the Interfaces of Vertically Stacked Graphene and Hexagonal Boron Nitride Heterostructures,ÂNanoscaleÂ8, 4037 (2016)

Wenmei Ming, Zhengfei Wang, Miao Zhou, Mina Yoon, and Feng Liu, Formation of Ideal Rashba States on Layered Semiconductor Surfaces Steered by Strain Engineering,ÂNano Lett.Â16, 404 (2016)

Striolo Alberto

F. Sicard, A. Striolo, Numerical Analysis of Pickering Emulsion Stability: Insights from ABMD Simulations, Faraday Discussions (2016) in press.

M. Suttipong, B.P. Grady, A. Striolo, Surfactants Adsorption on Crossing Stripes and Steps, Soft Matter (2016) submitted.

T. Bui, A. Phan, D. Monteiro, Q. Lan, M. Ceglio, E. Acosta, P. Krishnamurthy, A. Striolo, Evidence of Structure- Performance Relation for Surfactants used as Anti-Agglomerants for Hydrates Management, Langmuir (2016) submitted.

A. Phan, D.R. Cole, A. Striolo, Factors Governing the Behaviour of Aqueous Methane in Narrow Pores, Philosophical Transactions of the Royal Society A â Mathematical Physical and Engineering Sciences 374 (2016) 50019.

T. Le, S. Ogbe, A. Striolo, D.R. Cole, N-Octane Diffusivity Enhancement via Carbon Dioxide in Silica Slit- Shaped Nanopores â A Molecular Dynamics Simulation, Mol. Simul. 42 (2016) 745-752.

A. Striolo, A. Michaelides, L. Joly, The Carbon-Water Interface: Perspectives on the Water-Energy Nexus, Annual Review of Chemical and Biomolecular Engineering, 7 (2016) 533-556. Invited article.

A. Striolo, Interfacial Water Studies and their Relevance for the Energy Sector, Molecular Physics, (2016) In Press. Invited article.

A. Phan, D.E. Cole, G. Weiss, J. Dzubiella, A. Striolo, Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores, ACS Nano (2016) in press.

Surendran Assary Rajeev

1. Mono- and Tri-Ester Hydrogenolysis using Tandem Catalysis. Scope and Mechanism, Tracy L Lohr, Zhi Li, Rajeev S. Assary, Larry A. Curtiss, Tobin J. Marks. Energy Environmental Science 2016, 9, 550-564.

2. A Combined experimental and Computational study of the mechanism of fructose dehydration to 5-hydroxymethyl furfural in dimethyl sulfoxides using Amberlyst 70, PO43-/Niobic acid or sulfuric acid as catalysts, J. Zhang, Anirbhan Das, Rajeev S. Assary, Larry Curtiss, Eric Weitz. Applied Catalysis B, 2016, 181, 874-889

3. Thermodynamically Leveraged Tandem Catalysis for Ester RC(O) O-Râ Bind Hydrogenolysis. Scope and Mechanism, Tracy L Lohr, Zhi Li, Rajeev S. Assary, Larry A. Curtiss, Tobin J. Marks. ACS Catalysis, 2015, 5, 3675-3679.

4. Catalytic upgrading of biomass-derived compounds via C-C coupling reactions: Computational and experimental studies of furan and acetaldehyde reactions in HZSM-5, Cong Liu, Tabatha Evans, Lei Cheng, Mark Nimlos, Calvin Mukarakate, David Robiachaud, Rajeev S. Assaryâ, and Larry A. Curtiss, Journal of Physical Chemistry C, 2015, 119, 24025-24035

Tchekhovskoy Alexander

Tchekhovskoy, Fernandez, Quataert, Kasen, 2016, "Effects of magnetic field on the evolution of binary merger debris disks", MNRAS, in preparation

Tchekhovskoy, Fernandez, Quataert, Kasen, 2016, "Development of dynamically-magnetic flux in compact binary mergers", MNRAS, in preparation

Thornton Katsuyo

H-C Yu, M-J Choe, G G Amatucci, Y-M Chiang, K Thornton, Smoothed boundary method for simulating bulk and grain boundary transport in complex polycrystalline microstructures, Computational Materials Science, 12 (2016) 14-22

Toussaint Doug

1. A. Bazavov, C. Bernard, N. Brown, C. DeTar, J. Foley, Steven Gottlieb, U.M. Heller, J. Komijani, J. Laiho, L. Levkova, R.L. Sugar, D. Toussaint, R.S. Van de Water, [The MILC Collaboration] "Gradient Flow and Scale Setting on MILC HISQ Ensembles," Phys. Rev. D93, 094510 (2016) [arXiv:1503.02769].

2. A. Bazavov, C. Bernard, C.M. Bouchard, C.C. Chang, C. DeTar, Daping Du, A.X. El-Khadra, E.D. Freeland, E. Gámiz, Steven Gottlieb, U.M. Heller, A.S. Kronfeld, J. Laiho, P.B. Mackenzie, E.T. Neil, J. Simone, R. Sugar, D. Toussaint, R.S. Van de Water, Ran Zhou [Fermilab Lattice and MILC Collaborations], "B0_(s)-mixing matrix elements from lattice QCD for the Standard Model and beyond," Phys. Rev. D 93, no. 11, 113016 (2016) doi:10.1103/PhysRevD.93.113016 [arXiv:1602.03560 [hep-lat]].

3. A. Bazavov, C. Bernard, C. M. Bouchard, C.C. Chang, C. DeTar, Daping Du, A. X. El-Khadra, E. D. Freeland, E, Gámiz, Steven Gottlieb, U. M. Heller, A. S. Kronfeld, J. Laiho, P. B. Mackenzie, E. T. Neil, J. N. Simone, R. Sugar, D. Toussaint, R. S. Van de Water, Ran Zhou "B -> K l+l- decay form factors from three-flavor lattice QCD," Phys. Rev. D 93, no. 2, 025026 (2016) doi:10.1103/PhysRevD.93.025026 [arXiv:1509.06235 [hep-lat]].

Trebotich David

A. Ovsyannikov, M. Romanus, B. Van Straalen, G. H. Weber, D. Trebotich, âEnabling Asynchronous Workflows in Chombo-Crunch Using Burst Burst Buffer Technologyâ, submitted SC16.

Bhimji et al., "Accelerating Science with the NERSC Burst Buffer Early User Program" (pap162s2), 2016 Cray User Group Best Paper. "Collective I/O Optimizations for Adaptive Mesh Refinement Data Writes on Lustre File System" (pap148s2), 2016 Cray User Group

G. H. Miller and D. Trebotich, "A sharp interface method for two-phase incompressible Navier-Stokes problems with surface tensionâ, under editorial revision, submitted to CAMCoS, 2016

Trickey Samuel

Importance of Finite-temperature Exchange-correlation for Warm Dense Matter Calculations Valentin V. Karasiev, Lázaro Calderín, and S.B. Trickey, Phys. Rev. E 93, 063207 (2016)

Trinkle Dallas

"Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes." M. R. Fellinger, L. G. Hector, Jr., and D. R. Trinkle. Database: hdl.handle.net/11256/671 (2016)

Truhlar Donald

Shuping Huang, Yuan Fang, Bo Wang, Benjamin E. Wilson, Nam Tran, Donald G. Truhlar, and Andreas Stein âConduction and Surface Effects in Cathode Materials: Li8ZrO6 and Doped Li8ZrO6â J. Phys. Chem. C, 2016, 120 (18), pp 9637â9649 DOI: 10.1021/acs.jpcc.6b02077

Shuping Huang, Benjamin E. Wilson, William H. Smyrl, Donald G. Truhlar, and Andreas Stein âTransition-Metal-Doped M-Li8ZrO6 (M = Mn, Fe, Co, Ni, Cu, Ce) as High-Specific-Capacity Li-Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterizationâ Chem. Mater., 2016, 28 (3), pp 746â755 DOI: 10.1021/acs.chemmater.5b03554

Shuping Huang, Benjamin E. Wilson, Bo Wang, Yuan Fang, Keegan Buffington, Andreas Stein, and Donald G. Truhlar âY-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High Capacityâ J. Am. Chem. Soc., 2015, 137 (34), pp 10992â11003 DOI: 10.1021/jacs.5b04690

Tull Craig

Taylor, Will. "DD Neutron Generator Calibrations and Hardware in the LUX-ZEPLIN Dark Matter Search Experiment." Bulletin of the American Physical Society (2016).

Akerib, D. S., et al. "LUX-ZEPLIN (LZ) conceptual design report." arXiv preprint arXiv:1509.02910 (2015).

Mock, Jeremy. "The LUX-Zeplin Dark Matter Detector." Bulletin of the American Physical Society (2016).

Manalaysay, Aaron. "Liquid-purity monitor for the LUX-ZEPLIN dark matter search." Bulletin of the American Physical Society (2016).

McKinsey, D. N., and LZ Collaboration. "The LZ dark matter experiment." Journal of Physics: Conference Series. Vol. 718. No. 4. IOP Publishing, 2016.

Tyson Trevor

1. T. Wu, T. A. Tyson, H. Chen, P. Gao, T. Yu, Z. Chen, Z. Liu, K. H. Ahn, X. Wang and S.-W. Cheong, âPressure Dependent Structural Changes and Predicted Electrical Polarization in Perovskite RMnO3â, J. Phys. Cond. Matt 28, 056005 (2016).

2. H. Zhang, T. Yu, Z. Chen, C. S. Nelson, L. N. Bezmaternykh, A. M. M. Abeykoon and T. A. Tyson, âProbing magnetostructural correlations in multiferroic HoA l3(B O3)4â, Phys. Rev. B Condens. Matter Mater. Phys. 92 (10) , 104108 (2015).2

6. T. A. Tyson, T. Wu, H. Y. Chen, J. Bai, K. H. Ahn, K. I. Pandya, S. B. Kim and S. W. Cheong, "Measurements and ab initio molecular dynamics simulations of the high temperature ferroelectric transition in hexagonal RMnO3", J. Appl. Phys. 110 , 084116 (2011).

7. P. Gao, Z. Chen, T. A. Tyson, T. Wu, K. H. Ahn, Z. Liu, R. Tappero, S. B. Kim, and S.-W. Cheongâ, âHigh-pressure structural stability of multiferroic hexagonal RMnO3 (R=Y, Ho, Lu) (2011)â, Phys. Rev. B 83, 224113 (2011).

Um Junshik

Um, J. and G. M. McFarquhar, 2015: Formation of atmospheric halos and applicability of geometric optics for calculating single-scattering properties of hexagonal ice crystals: Impacts of aspect ratio and ice crystal size. J. Quant. Spectrosc. Radiat. Transfer, 165, 134-152.

Baumgardner, D., S. Abel, D. Axisa, R. Cotton, J. Crosier, P. Field, C. Gurganus, A. Heymsfield, A. Korolev, M. Kramer, P. Lawson, G. McFarquhar, J. Z. Ulanowski, and J. Um, 2016: In situ measurement challenges. AMS Meteorological Monographs, in review.

Umansky Maxim

"Comment on âIn-depth Plasma-Wave Heating of Dense Plasma Irradiated by Short Laser Pulsesâ, Phys Rev Lett 116 159501 (2016).

D. R. Ernst, K. H. Burrell, W. Guttenfelder, T. L. Rhodes, A. M. Dimits, R. Bravenec, B. A. Grierson, C. Holland, J. Lohr, A. Marinoni, G. R. McKee, C. C. Petty, J. C. Rost, L. Schmitz, G. Wang, S. Zemedkun, L. Zeng, and the DIII-D Team, "Role of density gradient driven trapped electron mode turbulence in the H- mode inner core with electron heating, Physics of Plasmas 23, 056112 (2016); doi: 10.1063/1.4948723, http://dx.doi.org/10.1063/1.4948723

Wonjae Lee, J. R. Angus, Sergei I. Krasheninnikov, âElectromagnetic drift waves dispersion for arbitrarily collisional plasmasâ, Physics of Plasmas 22, 072113 (2015) Wonjae Lee, Maxim V. Umansky, J. R. Angus, Sergei I. Krasheninnikov, âElectromagnetic effects on dynamics of high-beta filamentary structuresâ, Physics of Plasmas 22, 012505 (2015)

M. Dorf et al, "Continuum Kinetic Modeling of the Tokamak Plasma Edge" , Phys. Plasmas 23, 056102 (2016). ⢠X. Q. Xu, T. Y. Xia, N. Yan, Z. X. Liu, D. F. Kong, A. Diallo, R. J. Groebner, A. E. Hubbard and J. W. Hughes, Toward integrated multi-scale pedestal simulations including edge-localized-mode dynamics, evolution of edge-localized-mode cycles, and continuous fluctuations, Physics of Plasmas 23, 055901 (2016) doi: 10.1063/1.4948283 â¢

G.Y. Zheng, X.Q. Xu, D.D. Ryutov, T.Y. Xia, X.R. Duan, H.D. He, Y.D. Pan, Advanced divertor concept design and analysis for HL-2M, Fusion Eng. Des. (2016) http://dx.doi.org/10.1016/j.fusengdes.2016.06.026 â¢

H.Ren and X. Q. Xu, Analytical collisionless damping rate of geodesic acoustic mode, Nucl. Fusion 56, 106008 (2016) doi: http://iopscience.iop.org/article/10.1088/0029-5515/56/10/106008 â¢

J. B. Lui, H. Y. Guo, L. Wang, G. S. Xu, T. Y. Xia, S. C. Liu, X. Q. Xu, Jie Li, L. Chen, N. Yan, H. Q. Wang, J. C. Xu, W. Feng, L. M. Shao, G. Z. Deng, H. Liu and EAST Probe Team, Inâout asymmetry of divertor particle flux in H-mode with edge localized modes on EAST, Nucl. Fusion 56, 066006 (2016) doi: 10.1088/0029-5515/56/6/066006 â¢

J. C. Li, P. H. Diamond, X. Q. Xu, and G. R. Tynan, Dynamics of intrinsic axial flows in unsheared, uniform magnetic fields, Physics of Plasmas 23, 052311 (2016) doi: 10.1063/1.4950830. â¢

T. F. Tang, X. Q. Xu, C. H. Ma, E. M. Bass, C. Holland and J. Candy, Benchmark studies of the gyro- Landau-fluid code and gyro-kinetic codes on kinetic ballooning modes, Phys. Plasmas 23, 032119 (2016). â¢

H.Y. Guo, T.Y. Xia, S.C. Liu, H.Q. Wang, L. Wang, X.Q. Xu, Effects of magnetic configuration on divertor power and particle deposition for long pulse operation in EAST, Journal of Nuclear Materials 463 (2015) 528â532. â¢

T. Y. Xia and X. Q. Xu, Nonlinear fluid simulation of particle and heat fluxes during burst of ELMs on DIII-D with BOUT++ code, Nucl. Fusion 55 (2015) â¢

C. H. Ma, X. Q. Xu, P. W. Xi, T. Y. Xia, P. B. Snyder and S. S. Kim, Impact of inward turbulence spreading on energy loss of edge-localized modes, Phys. Plasmas 22, 055903 (2015); http://dx.doi.org/10.1063/1.4920963 â¢

G. Y. Park, S. S. Kim, Hogun Jhang, P. H. Diamond, T. Rhee and X. Q. Xu, Flux-driven simulations of turbulence collapse, Phys. Plasmas 22, 032505 (2015); http://dx.doi.org/10.1063/1.4914841 â¢

T. Rhee, S.S. Kim, Hogun Jhang, G.Y. Park and R. Singh, A mechanism for magnetic field stochastization and energy release during an edge pedestal collapse, Nucl. Fusion 55 032004 doi: 10.1088/0029-5515/55/3/032004 â¢

Wonjae Lee et al 2015 Electromagnetic effects on dynamics of high-beta filamentary structures, Maxim V. Umansky, J. R. Angus and Sergei I. Krasheninnikov Phys. Plasmas 22, 012505 (2015); doi: http://dx.doi.org/10.1063/1.4905639 â¢

C. H. Ma et al 2015 Impact of relative phase shift on inward turbulent spreading, X. Q. Xu, P. W. Xi and T. Y. Xia Phys. Plasmas 22, 010702 (2015); doi: http://dx.doi.org/10.1063/1.4905644

R.V. Bravenec, J. Citrin, J. Candy, P. Mantica, T. Görler, and JET contributors, "Benchmarking the GENE and GYRO Codes through the Relative Roles of Electromagnetic and EÃB Stabilization in JET High- Performance Discharges,â submitted to Plasma Phys. Contr. Fusion, April, 2016.

X. Q. Xu, T. Y. Xia, N. Yan, Z. X. Liu, D. F. Kong, A. Diallo, R. J. Groebner, A. E. Hubbard and J. W. Hughes, Toward integrated multi-scale pedestal simulations including edge-localized-mode dynamics, evolution of edge-localized-mode cycles, and continuous fluctuations, Physics of Plasmas 23, 055901 (2016) doi: 10.1063/1.4948283 â¢

G.Y. Zheng, X.Q. Xu, D.D. Ryutov, T.Y. Xia, X.R. Duan, H.D. He, Y.D. Pan, Advanced divertor concept design and analysis for HL-2M, Fusion Eng. Des. (2016) http://dx.doi.org/10.1016/j.fusengdes.2016.06.026 â¢

H.Ren and X. Q. Xu, Analytical collisionless damping rate of geodesic acoustic mode, Nucl. Fusion 56, 106008 (2016) doi: http://iopscience.iop.org/article/10.1088/0029-5515/56/10/106008 â¢

J. B. Lui, H. Y. Guo, L. Wang, G. S. Xu, T. Y. Xia, S. C. Liu, X. Q. Xu, Jie Li, L. Chen, N. Yan, H. Q. Wang, J. C. Xu, W. Feng, L. M. Shao, G. Z. Deng, H. Liu and EAST Probe Team, Inâout asymmetry of divertor particle flux in H-mode with edge localized modes on EAST, Nucl. Fusion 56, 066006 (2016) doi: 10.1088/0029-5515/56/6/066006 â¢

J. C. Li, P. H. Diamond, X. Q. Xu, and G. R. Tynan, Dynamics of intrinsic axial flows in unsheared, uniform magnetic fields, Physics of Plasmas 23, 052311 (2016) doi: 10.1063/1.4950830. â¢

T. F. Tang, X. Q. Xu, C. H. Ma, E. M. Bass, C. Holland and J. Candy, Benchmark studies of the gyro- Landau-fluid code and gyro-kinetic codes on kinetic ballooning modes, Phys. Plasmas 23, 032119 (2016). 2015 â¢

H.Y. Guo, T.Y. Xia, S.C. Liu, H.Q. Wang, L. Wang, X.Q. Xu, Effects of magnetic configuration on divertor power and particle deposition for long pulse operation in EAST, Journal of Nuclear Materials 463 (2015) 528â532. â¢

T. Y. Xia and X. Q. Xu, Nonlinear fluid simulation of particle and heat fluxes during burst of ELMs on DIII-D with BOUT++ code, Nucl. Fusion 55 (2015) â¢

C. H. Ma, X. Q. Xu, P. W. Xi, T. Y. Xia, P. B. Snyder and S. S. Kim, Impact of inward turbulence spreading on energy loss of edge-localized modes, Phys. Plasmas 22, 055903 (2015); http://dx.doi.org/10.1063/1.4920963 â¢

G. Y. Park, S. S. Kim, Hogun Jhang, P. H. Diamond, T. Rhee and X. Q. Xu, Flux-driven simulations of turbulence collapse, Phys. Plasmas 22, 032505 (2015); http://dx.doi.org/10.1063/1.4914841 â¢

T. Rhee, S.S. Kim, Hogun Jhang, G.Y. Park and R. Singh, A mechanism for magnetic field stochastization and energy release during an edge pedestal collapse, Nucl. Fusion 55 032004 doi: 10.1088/0029-5515/55/3/032004 â¢

Wonjae Lee et al 2015 Electromagnetic effects on dynamics of high-beta filamentary structures, Maxim V. Umansky, J. R. Angus and Sergei I. Krasheninnikov Phys. Plasmas 22, 012505 (2015); doi: http://dx.doi.org/10.1063/1.4905639 â¢

C. H. Ma et al 2015 Impact of relative phase shift on inward turbulent spreading, X. Q. Xu, P. W. Xi and T. Y. Xia Phys. Plasmas 22, 010702 (2015); doi: http://dx.doi.org/10.1063/1.4905644

Van Der Ven Anton

J. Goiri, A. Van der Ven, âPhase and structural stability in Ni-Al systems from first principles,â Physical Review B, in press (2016). M. H. Chen, J. C. Thomas, A. R. Natarajan, A. Van der Ven, âEffects of Strain on the Stability of Tetragonal ZrO2,â Physical Review B 94, 054108 (2016).

J. S. Bechtel, R. Seshadri, A. Van der Ven, âEnergy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First Principles,â Journal of Physical Chemistry C, 120 (23), 12403-12410 (2016). DOI: 10.1021/acs.jpcc.6b03570

A. R. Natarajan, E. L. S. Solomon, B. P. Puchala, E. Marquis, A. Van der Ven, âOn the precipitation sequence in dilute Mg-Nd alloys,â Acta Materialia, 108, 367-379 (2016).

M. H. Chen, B. Puchala, A. Van der Ven, âHigh temperature stability of δâ-ZrO,â CALPHAD, 51, 292-298 (2015) D. H. Chang, M. H. Chen, A. Van der Ven, âFactors Contributing to Path Hysteresis of Displacement and Conversion Reactions in Li Ion Batteriesâ Chemistry of Materials, 27, 7593-7600 (2015).

D. H. Chang, H. Huo, K. E. Johnston, M. Menetrier, L. Monconduit, Clare Grey, A. Van der Ven, âElucidating the origins of path hysteresis during electrochemical cycling of Li-Sb electrodes,â Journal of Materials Chemistry A, 3, 18928 (2015).

M. H. Chen, A. Emly, A. Van der Ven, âPhase Stability and anharmonicity of antiperovskite Li3OClâ, Physical Review B 91, 214306 (2015).

A. A. Belak, A. Van der Ven, âThe effect of disorder on the dilute equilibrium vacancy concentrations of multi-component crystalline solidsâ Physical Review B, 91, 224109 (2015).

A. Emly, A. Van der Ven, âMg intercalation in layered and spinel host crystal structures for Mg batteries,â Journal of Inorganic Chemistry, 54, 4394-4402 (2015).

Van Veenendaal Michel

Cheng-Chien Chen, Lukas Muechler, Roberto Car, Titus Neupert, and Joseph Maciejko, "Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model", Phys. Rev. Lett. 117, 096405 (Published 25 August 2016)

Van de Walle Chris

1. C. E. Dreyer, A. Alkauskas, J .L. Lyons, J. S. Speck, C. G. Van de Walle, âGallium vacancy complexes as a cause of Shockley-Read-Hall recombination in III-nitride light emittersâ, Appl. Phys. Lett. 108, 141101, (2016). [Cover Article]

2. A. Alkauskas, C. E. Dreyer, J. L. Lyons, C. G. Van de Walle, âRole of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductorsâ, Phys. Rev. B 93, 201304, (2016). [Editorâs Suggestion]

3. C. E. Dreyer, A. Janotti, C. G. Van de Walle, D. Vanderbilt, âCorrect implementation of polarization constants in wurtzite materials and impact on III-nitridesâ, Phys. Rev. X 6 021038, (2016).

4. H. D.Tailor, J. L. Lyons, C. E. Dreyer, A. Janotti, C. G. Van de Walle, âImpact of nitrogen and carbon on defect equilibrium in ZrO2â, Acta Materialia 117, 286-292, (2016).

5. H. Peelaers, E. Kioupakis, and C. G. Van de Walle, "Free-carrier absorption in transparent conducting oxides: Phonon and impurity scattering in SnO2", Phys. Rev. B 92, 235201, (2015). [Editorâs Suggestion]

Z. Zhu, H. Peelaers, and C. G. Van de Walle, âHydrogen intercalation in MoS2â, Phys. Rev. B 94, 085426 (2016).

W. Wang, A. Janotti, and C.G. Van de Walle. âRole of oxygen vacancies in crystalline WO3â, J. Mat Chem. C 4, 6641 (2016).

M. Swift, A. Janotti, and C. G. Van de Walle, âSmall polarons and point defects in barium cerateâ, Phys. Rev. B 92, 214114 (2015).

M. Swift and C. G. Van de Walle, âImpact of Point Defects on Proton Conduction in Strontium Cerateâ, J. Phys. Chem. C 120, 9562 (2016). J. L. Lyons and C.G. Van de Walle, âSurprising stability of neutral interstitial hydrogen in diamond and cubic BNâ J. Phys. Condens. Matter 28, 06LT01(2016).

Varga Kalman

Shenglai He, Yonghui Li, A.Russakoï¬,and Kálmán Varga. Time-dependent simulation of local currents in pristine and single-defect zigzag graphene nanoribbons J. Appl. Phys., in press, 2016.

Daniel W. Kidd, David K. Zhang, and Kálmán Varga. Binding energies and structures of two-dimensional excitonic complexes in transition metal dichalcogenides. Phys. Rev. B, 93:125423, Mar 2016. DOI: 10.1103/PhysRevB.93.125423. URL http://link.aps.org/doi/10. 1103/PhysRevB.93.125423.

Jia-An Yan, Mack A. Dela Cruz, Brandon Cook, and Kalman Varga. Structural,electronic and vibrational properties of few-layer 2h- and 1T- TaSe2. Scientiï¬c Reports, 5:16646, November 2015. DOI:10.1038/srep16646.

Vary James

Y. Li, V.A. Karmanov, P. Maris and J.P. Vary, âAb Initio Approach to the Non- Perturbative Scalar Yukawa Model,â Phys. Letts. B. 748, 278 (2015); arXiv: 1504.05233

P. Maris, S. Binder, A. Calci, E. Epelbaum, R.J. Furnstahl, J. Golak, K. Hebeler, H. Kamada, H. Krebs, J. Langhammer, S. Liebig, U-G. Meissner, D. Minossi, A. Nogga, H. Potter, R. Roth, R. Skibinski, K. Topolnicki, J.P. Vary and H. Witala, âProperties of 4He and 6Li with improved chiral EFT interactions,â Eur. Phys. J. Web of Conf. 113, 04015 (2016).

R. Navarro Perez, J.E. Amaro, E. Ruiz Arriola, P. Maris and J.P. Vary, âStatistical error propogation in ab initio no-core full configuration calculations of light nuclei,â Phys. Rev. C 92, 064003 (2015); arXiv: 1510.02544

S. Binder, A. Calci, E. Epelbaum, R.J. Furnstahl, J. Golak, K. Hebeler, H. Kamada, H. Krebs, J. Langhammer, S. Liebig, P. Maris, U-G. Meissner, D. Minossi, A. Nogga, H. Potter, R. Roth, R. Skibinski, K. Topolnicki, J.P. Vary and H. Witala, âFew-nucleon systems with state-of-the-art chiral nucleon-nucleon forces,â Phys. Rev. C 93 (2016) 044002; arXiv:1505.07218

Lekha Adhikari, Yang Li, Xingbo Zhao, Pieter Maris, James P. Vary and Alaa Abd El-Hady, â Form Factors and Generalized Parton Distributions in Basis Light Front Quantization,â Phys. Rev. C 93, 055202 (2016); arXiv: 1602.06027

Yang Li, Pieter Maris, Xingbo Zhao and James P. Vary, âHeavy quarkonium in a holographic basis,â Phys. Letts. B 758, 118 (2016); arXiv:1509.07212

James P. Vary, Lekha Adhikari, Guangyao Chen, Yang Li, Pieter Maris and Xingbo Zhao, âBasis Light-Front Quantization - Recent Progress and Future Prospectsâ, Few-Body Systems 57, 695 (2016)

T. Dytrych, P. Maris, K.D. Launey, J.P. Draayer, J.P. Vary, D. Langr, E. Saule, M.A. Caprio, U. Catalyurek and M. Sosonkina, âEfficacy of the SU(3) basis for ab initio large-scale calculations beyond the lightest nuclei,â accepted for publication in Computer Physics Communications 6/14/16; arXiv: 1602.02965

A.M. Shirokov, I.J. Shin, Y. Kim, M. Sosonkina, P. Maris and J.P. Vary, âN3LO NN interaction adjusted to light nuclei in ab exitu approach,â Phys. Letts. B 761, 87 (2016); arXiv: 1605.00413

A. Calci, R. Roth "Sensitivities and correlations of nuclear structure observables emerging from chiral interactions," Phys. Rev. C 94, 014322 (2016)

S. Quaglioni, G. Hupin, A. Calci, P. Navrátil, R. Roth "Ab initio calculations of reactions with light nuclei," EPJ Web Conf., 113 (2016) 01005, 21st International Conference on Few-Body Problems in Physics

P. Navratil, S. Quaglioni, G. Hupin, C. Romero-Redondo, A. Calci "Unified ab initio approaches to nuclear structure and reactions," Physica Scripta 91 (2016) 053002

A. Tichai, J. Langhammer, S. Binder, R. Roth "HartreeâFock many-body perturbation theory for nuclear ground-states," Phys. Lett. B 756 (2016) 283

Vay Jean-Luc

[1] S. Steinke, J. van Tilborg, C. Benedetti, C. G. R. Geddes, C. B. Schroeder, J. Daniels, K. K. Swanson, A. J. Gonsalves, K. Nakamura, N. H. Matlis, B. H. Shaw, E. Esarey, W. P. Leemans, Multistage coupling of independent laser-plasma accelerators, Nature 530, 190 (2016)

[2] S. Steinke, J. van Tilborg, C. Benedetti, C. G. R. Geddes, C. B. Schroeder, J. Daniels, K. K. Swanson, A. J. Gonsalves, K. Nakamura, B. H. Shaw, E. Esarey, W. P. Leemans, Staging of laser- plasma accelerators, Phys. Plasmas 23 , 056705 (2016)

[3] D.âE. Mittelberger, K. Nakamura, R. Lehe, A. J. Gonsalves, C. Benedetti, H.-S. Mao, J. Daniels, N. Dale, S. V. Venkatakrishnan, K. K. Swanson, E. Esarey, and W. P. Leemans, Characterization of the Spectral Phase of an Intense Laser at Focus via Ionization Blueshift, J. Opt. Soc. Am. B 33 (9), 1978 (2016)

[4] Rubel, O., Loring, B., Vay, J.-L., Grote, D., lehe, R., Bulanov, S., Vincenti, H., Bethel, E. W., In situ Visualization and Analysis of Ion Accelerator Simulations using Warp and VisIt, IEEE Comput. Graph. Appl. 36, 22â35 (2016) http://doi.ieeecomputersociety.org/10.1109/MCG.2016.62.

[5] Vay J.-L., Lehe R., Vincenti H., Godfrey B. B., Haber I., Lee P., Recent advances in high- performance modeling of plasma-based acceleration using the full PIC method, Nuclear Instruments and Methods in Physics Research Section A, 829, 33 (2016)

[6] Vincenti, H., Lehe, R., Sasanka, R., & Vay, J. L. (2016). An efficient and portable SIMD algorithm for charge/current deposition in Particle-In-Cell codes, Computer Physics Communications (in press)

Venugopalan Raju

Kevin Dusling, Prithwish Tribedy, Raju Venugopalan, Energy dependence of the ridge in high multiplicity proton-proton collisions, Phys.Rev. D93 (2016) no.1, 014034

Vlachos Dionisios

1) A.V. Mironenko, D.G. Vlachos, "Conjugation-Driven 'Reverse Mars-Van Krevelen'-Type Radical Mechanism for Low Temperature Co Bond Activation", J. Am. Chem. Soc. 138, 8104 (2016).

2) J. Luo, H. Yun, A.V. Mironenko, K.A. Goulas, J.D. Lee, M. Monai, C. Wang, V. Vorotnikov, C.B. Murray, D.G. Vlachos, "Mechanisms for High Selectivity in Hydrodeoxygenation of 5-Hydroxymethylfurfural over Ptco Nanocrystals", ACS Catal. 6, 4095 (2016).

3) G.R. Jenness, W. Wan, J.G. Chen, D.G. Vlachos, "Reaction Pathways and Intermediates in Selective Ring Opening of Biomass-Derived Heterocyclic Compounds by Iridium", ACS Catal. (accepted).

Vlachos Dionisios

1) C.L. Williams, K.P. Vinter, R.E. Patet, C.-C. Chang, N. Nikbin, S. Feng, M.R. Wiatrowski, S. Caratzoulas, W. Fan, D.G. Vlachos, P.J. Dauenhauer, "Inhibition of Xylene Isomerization in the Production of Renewable Aromatic Chemicals from Biomass-Derived Furans", ACS Catal. 6, 2076 (2016).

2) S.K. Green, R.E. Patet, N. Nikbin, C.L. Williams, C.C. Chang, J.Y. Yu, R.J. Gorte, S. Caratzoulas, W. Fan, D.G. Vlachos, P.J. Dauenhauer, "Diels-Alder cycloaddition of 2-methylfuran and ethylene for renewable toluene", Appl. Catal. B-Environ. 180, 487 (2016).

3) S.S.M. Konda, S. Caratzoulas, D. G. Vlachos, "Computational Insights into the Role of Metal and Acid Sites in Bifunctional Metal/Zeolite Catalysts: A Case Study of Acetone Hydrogenation to 2-Propanol and Subsequent Dehydration to Propene", ACS Catal. 6, 123 (2016).

4) R.E. Patet, S. Caratzoulas, D.G. Vlachos, "Adsorption in zeolites using mechanically embedded ONIOM clusters", Phys. Chem. Chem. Phys. (accepted).

5) E. Miliordos, S. Caratzoulas, D.G. Vlachos, "Periodic-DFT Study of Retro-Aldol Fragmentation of Fructose on MoO3", Appl. Catal. A: General (accepted).

Vlachos Dionisios

1) Z.B. Zhuang, S.A. Giles, J.Zheng, G.R. Jenness, S. Caratzoulas, D.G. Vlachos and Y.S. Yan, "Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte", Nat. Commun. 7 (2016).

2) J.E. Sutton, W. Guo, M.A. Katsoulakis and D.G. Vlachos, "Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling", Nat. Chem. 8, 331 (2016).

3) G.H. Gu, C.A. Mullen, A.A. Boateng and D.G. Vlachos, "Mechanism of Dehydration of Phenols on Noble Metals via First-Principles Microkinetic Modeling", ACS Catal. 6, 3047 (2016).

4) K. Lee, G.H. Gu, C.A. Mullen, A.A. Boateng and D.G. Vlachos, "Guaiacol Hydrodeoxygenation Mechanism on Pt(111): Insights from Density Functional Theory and Linear Free Energy Relations", Chemsuschem 8, 315 (2015).

Vojvodic Aleksandra

1. Plessow, P. N.; Bajdich, M.; Greene, J.; Abild-Pedersen, F. âTrends Modynamic Stability of Ultrathin Supported Oxide Filmsâ. J. Phys. Chem. C, 2016, 120, 10351-10360.

2. Fester, J.; Bajdich, M.; Walton, A. S.; Sun, Z.; Plessow, P. N.; Vojvodic A; Lauritsen, J. V. âComparative Analysis of Cobalt Oxide Nanoisland Stability on Three Related Noble Metal Surfaces: Au(111), Pt(111) and Ag(111)â. Top. Catal., 2016. DOI:10.1007/s11244-016-0708-6.

3. Zhao, W.; Bajdich, M.; Carey, S.; Vojvodic, A.; Nørskov, J. K; Campbell, C. T. âEnergetics of Water Dissociative Adsorption on NiO(111)-2x2â. ACS Catal., 2016, Accepted.

4. Fester, J.; García-Melchor, M.; Walton, A. S.; Bajdich, M.; Li, Z.; Lammich, L.; Vojvodic, A.; Lauritsen, J. V. âEdge Reactivity and Water-Assisted Dissociation on Cobalt Oxide Nanoislandsâ. Nature Mater. Under review.

5. Gopal, C. B.; García-Melchor, M.; Lee, S. C.; Shi, Y.; Shavorskiy, A.; Monti, M.; Guan, Z.; Sinclair, R.; Bluhm, H.; Vojvodic, A.; Chueh, W. C. âEquilibrium Oxygen Redox Capacity of Ultrathin CeO2-δ Depends Non-Monotonically on Large Biaxial Strainâ.ÂNature Mater. Under review.

Voros Marton

Nicholas Brawand, Márton Vörös, Marco Govoni, and Giulia Galli Generalization of dielectric dependent hybrid functionals to finite systems Phys. Rev. X (2016). accepted

Stefan Wippermann, Yuping He, Márton Vörös, and Giulia Galli Novel Silicon phases and nanostructures for solar energy conversion Applied Physics Reviews 3, 040807 (2016)

Adam Gali, Tamás Demján, Márton Vörös, GergŠThiering, Elena Cannuccia, Andrea Marini Electron-vibration coupling induced renormalization in the photoemission spectrum of diamondoids Nature Communications 7, 11327 (2016)

Vuduc Rich

* Jiajia Li, Casey Battaglino, Ioakeim Perros, Jimeng Sun, Richard Vuduc. "An Input-Adaptive and In-Place Approach to Dense Tensor-Times-Matrix Multiply." The International Conference for High Performance Computing, Networking, Storage and Analysis (SC). 2015. [PDF] (http://fruitfly1026.github.io/static/files/sc15-li.pdf) [Code] (https://github.com/hpcgarage/InTensLi)

* Stefan Henneking. HPGMG-FE-SR: An implementation of segmen- tal refinement for the HPGMG finite-element solver, April 2016. URL https://bitbucket.org/shenneking/hpgmg-fe-sr

* Piyush Sao, Xing Liu, Richard Vuduc, and Xiaoye Li. A sparse direct solver for distributed memory Xeon Phi-accelerated systems. In Proceedings of the International Parallel and Distributed Processing Symposium (IPDPS), Hyderabad, India, May 2015.

* Ioakeim Perros, Robert Chen, Richard Vuduc, Jimeng Sun. Sparse Hierarchical Tucker Factorization and Its Application to Healthcare. In Proceedings of the IEEE Conference on Data Mining (ICDM), November 2015. [www](http://ieeexplore.ieee.org/document/7373416/) [software](http://www.cc.gatech.edu/~iperros3/src/sp_htucker.zip)

Walker-Loud Andre

Two-Nucleon Higher Partial-Wave Scattering from Lattice QCD Evan Berkowitz, Thorsten Kurth, Amy Nicholson, Balint Joo, Enrico Rinaldi, Mark Strother, Pavlos M. Vranas, Andre Walker-Loud [in the referee process] https://arxiv.org/abs/1508.00886

Nuclear Parity Violation from Lattice QCD Evan Berkowitz, Thorsten Kurth, Amy Nicholson, Balint Joo, Enrico Rinaldi, Mark Strother, Pavlos M. Vranas, Andre Walker-Loud Proceedings of Science Lattice 2015 https://arxiv.org/abs/1511.02260

Waltz Ronald

N.T. Howard, C. Holland, A.E. White, M. Greenwald and J. Candy, "Multi-scale Gyro-kinetic Simulation of Tokamak Plasmas: Enhanced Heat Loss due to Cross-Scale Coupling of Plasma Turbulence, "Nucl. Fusion 56 , 014004 (2016).

DM Orlov, RA Moyer, TE Evans, C Paz-Soldan, NM Ferraro, R Nazikian, BA Grierson, D Eldon, ME Fenstermacher,JD King, NC Logan, MJ Lanctot, R Maingi, PB Snyder, EJ Strait, A Wingen, âSuppression of type-I ELMs with reduced RMP coil set on DIII-D,â Nucl. Fusion 56 036020 (2016).

He Sheng1 and R.E. Waltz, Kinetic transport simulation of energetic particles",Nucl. Fusion 56 (2016) 056004

N.T. Howard, C. Holland, A.E. White, M. Greenwald and J. Candy, âFidelity of Reduced and Realistic Electron Mass Ratio Multi-Scale Gyrokinetic Simulations of Tokamak Discharges,â Plasma Phys. Control. Fusion 57, 065009 (2015).

E.A. Belli and J. Candy, "Neoclassical transport in toroidal plasmas with nonaxisymmetric flux surfaces," Plasma Phys. Conrol. Fusion 57 054012 (2015).

J. Candy and E.A. Belli, "Non-Axisymmetric LocalMagnetostatic Equilibrium," Journal of Plasma Physics 81 , 905810323 (2015).

J. Lee,M. Barnes, F.I. Parra, E.A. Belli, and J. Candy, "TurbulentMomentum Transport due to Neoclassical Flows" Plasma Phys. Control. Fusion 57 , 125006 (2015).

V.A. Izzo, P.B. Parks,N.W. Eidietis,D. Shiraki, E.M.Hollmann, N.Commaux, R.S.Granetz,D.A.Humphreys, C.J. Lasnier, R.A.Moyer, C. Paz-Soldan, R. Raman, and E.J. Strait, âThe role ofMHD in 3D Aspects ofMassive Gas Injection,â Nucl. Fusion 55 , 073032 (2015).

J.E. Kinsey, G.M. Staebler, J. Candy, C.C. Petty, T.L. Rhodes, and R. E. Waltz, âPredictions of the Near Edge Transport Shortfall inDIII-DL-Mode PlasmasUsing the Trapped Gyro-Landau- FluidModel ,â Phys. Plasmas 22 , 012507 (2015).

O. Meneghini, S.P. Smith, L.L. Lao, O. Izacard, Q. Ren, J.M. Park, J. Candy, Z. Wang, C.J. Luna, V.A. Izzo, B.A. Grierson, P.B. Snyder, C. Holland, J. Penna, G. Lu, P. Raum, A. McCubbin, D.M. Orlov, E.A. Belli, N.M. Ferraro, R. Prater, T.H. Osborne, A.D. Turnbull and G.M. Staebler and the AToM Team, âIntegrated Modeling Applications for Tokamak Experiments with OMFIT,â Nucl. Fusion 55, 083008 (2015)

D.R. Mikkelsen, M. Bitter, L. Delgado-Aparicio, K.W. Hill, M. Greenwald, N.T. Howard, J.W. Hughes,J.E. Rice, M.L. Reinke, Y. Podpaly, Y. Ma, J. Candy and R.E. Waltz, âMultispecies Density Peaking in Gyrokinetic Turbulence Simulations of Low Collisionality Alcator C-Mod Plasmas,â Phys. Plasmas 22 , 062301 (2015).

G.M. Staebler and R.J. Groebner, âH-Mode Transitions and Limit Cycle Oscillations from Mean Field Transport Equations,â Plasma Phys. Control. Fusion 57 , 014025 (2015).

G.M. Staebler and R.J. Groebner,"Limit cycle oscillations and L/H transitions from two dimensional mean field momentumtransport equations", Nuclear Fusion, 55 073008 (2015).

R.E.Waltz and N. M. Ferraro, "Theory and Simulation of Quasi-linear Transport from ExternalMagnetic Field Perturbations in a DIII-D Plasma,â Phys. Plasmas 22 , 042507 (2015).

R.E. Waltz, E.M.Bass, W.W. Heidbrink, and M.A. VanZeeland, âDevelopment and Validation of a Critical Gradient Energetic Particle Driven Alfven Eigenmode Transport Model for DIII-D Tilted Neutral Beam Experiments,â Nucl. Fusion 55 , 123002 (2015)

ZHAO Deng and R.E. Waltz, "Testing the High Turbulence Level Breakdown of Low Frequency Gyrokinetics against High Frequency Cyclokinetic Simulations," Phys. Plasmas 22 , 056101 (2015).

ZHAO Deng and R.E.Waltz, "NumericalMethods forNonlinear Simulations ofCyclo-Kinetics Illustrating the Breakdown of Gyro-Kinetics at High Turbulence Levels," Computer Physics Communication 195 , 23 (2015).

Wang Bin

Confining Sulfur Species in Cathodes of LithiumâSulfur Batteries: Insight into Nonpolar and Polar Matrix Surfaces S.-Q. Li, Tong Mou, G.-F. Ren, J. Warzywoda, Bin Wang, Z.-Y. Fan ACS Energy Letters, 1, 481-489 (2016)

Wang Cai-Zhuang

C. Liu, J. Liu, Y. X. Yao, P. Wu, C. Z. Wang, and K. M. Ho, âCorrelation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rulesâ, J. Chem. Theory Comput. In press, M. C. Nguyen, K. Hoang, C. Z. Wang, and K. M. Ho, "Stabilities and Defect-Mediated Lithium-Ion Conduction in a Ground State Cubic Li3N Structure," Physical Chemistry Chemical Physics, 18, 4185-4190 (2016).

M. C. Nguyen, X. Zhao, C. Z. Wang, and K. M. Ho, "First-Principles Study of Direct and Narrow Band Gap Semiconducting ï¢-CuGaO2," Materials Research Express, 2, 045902 (2015).

Zhuo Ye, Xin Zhao, Shouding Li, Shunqing Wu, Ping Wu, Manh Cuong Nguyen, Jianghuai Guo, Jinxiao Mi, Zhengliang Gong, Zi-Zhong Zhu, Yong Yang, Cai-Zhuang Wang, Kai-Ming Ho, âRobust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 Cathodeâ, Electrochimica Acta, 212, 934-940(2016).

X. J. Liu and C. Z. Wang, "Growth Mode and Structures of Magnetic Mn Clusters on Graphene," RSC Advances, 6, 64595-64604 (2016).

X. J. Liu, C. Z. Wang, M. Hupalo, H. Q. Lin, K. M. Ho, P. A. Thiel, and M. C. Tringides, "Metal Intercalation-Induced Selective Adatom Mass Transport on Graphene," Nano Research, 9, 1434-1441 (2016).

W. H. Yang, W. C. Lu, C. Z. Wang, and K. M. Ho, "How Big Does a Si Nanocluster Favor Bulk Bonding Geometry?," Journal of Physical Chemistry C, 120, 1966-1970 (2016).

X. Zhao, S. Q. Wu, X. B. Lv, M. C. Nguyen, C. Z. Wang, Z. J. Lin, Z. Z. Zhu, and K. M. Ho, "Exploration of Tetrahedral Structures in Silicate Cathodes Using a Motif-Network Scheme," Scientific Reports, 5, 15555 (2015).

W. Zhang, W. C. Lu, H. X. Zhang, K. M. Ho, C. Z. Wang, âTight-binding calculation studies of vacancy and adatom defects in grapheneâ, J Phys. Condensed Matt. 28, 115001 (2016).

S. D. Li, J. H. Guo, Z. Ye, X. Zhao, S. Q. Wu, J. X. Mi, C. Z. Wang, Z. L. Gong, M. J. McDonald, Z. Z. Zhu, K. M. Ho, and Y. Yang, "Zero-Strain Na2FeSiO4 as Novel Cathode Material for Sodium-Ion Batteries," ACS Applied Materials & Interfaces, 8, 17233-17238 (2016).

L. Z. Zhao, W. C. Lu, W. S. Su, W. Qin, C. Z. Wang, and K. M. Ho, "Si-78 Double Cage Structure and Special Optical Properties," Physical Chemistry Chemical Physics, 17, 27734-27741 (2015).

P. Wu, S. Q. Wu, X. Lv, X. Zhao, Z. Ye, Z. Lin, C. Z. Wang, and K. M. Ho, âFe-Si networks in Na2FeSiO4 cathode materialsâ, Phys, Chem. Chem. Phys. 18, 23916-23922 (2016).

Z. Y. Wang, F. Dong, B. Shen, R. J. Zhang, Y. X. Zheng, L. Y. Chen, S. Y. Wang, C. Z. Wang, K. M. Ho, Y. J. Fan, B. Y. Jin, W. S. Su, âElectronic and optical properties of novel carbon allotropesâ, Carbon 101, 77 (2016).

Y. Sun, F. Zhang, Z. Ye, Y. Zhang, X. W. Fang, Z. J. Ding, C. Z. Wang, M. I. Mendelev, R. T. Ott, M. J. Kramer, and K. M. Ho, "'Crystal Genes' in Metallic Liquids and Glasses," Scientific Reports, 6, 23734 (2016).

Y. Sun, F. Zhang, Z. Ye, Z. Ding, M. I. Mendelev, M. J. Kramer, C. Z. Wang, and K. M. Ho, "Structural Ordering at Solid-Liquid Interfaces in Al-Sm System: a Molecular-Dynamics Study," Materials Letters, http://www.sciencedirect.com/science/article/pii/S0167577X16311399

Wei Zhang, Wen-Cai Lu, Hong-Xing Zhang, K. M. Ho, and C. Z. Wang, âLattice distortion and electron charge redistribution induced by defects in grapheneâ, Carbon, accepted.

V. Taufour, U. S. Kaluarachchi, R. Khasanov, M. C. Nguyen, Z. Guguchia, P. K. Biswas, P. Bonfa, R. De Renzi, X. Lin, S. K. Kim, E. D. Mun, H. Kim, Y. Furukawa, C. Z. Wang, K. M. Ho, S. L. Bud'ko, and P. C. Canfield, "Ferromagnetic Quantum Critical Point Avoided by the Appearance of Another Magnetic Phase in LaCrGe3 Under Pressure," Physical Review Letters, 117, 037207 (2016).

N. LanatÃ, Y.-X. Yao, X. Deng, C.-Z. Wang, K.-M. Ho, and G. Kotliar, "Gutzwiller Renormalization Group," Physical Review B, 93, 045103 (2016).

Y. X. Huang, L. Huang, C. Z. Wang, M. J. Kramer, and K. M. Ho, "Ab Initio Molecular Dynamics Simulations of Short-Range Order in Zr50Cu45Al5 and Cu50Zr45Al5 Metallic Glasses," Journal of Physics-Condensed Matter, 28, 085102 (2016).

Y. X. Huang, L. Huang, C. Z. Wang, M. J. Kramer, and K. M. Ho, "Comparative Study of Local Atomic Structures in Zr2CuxNi1-x (x=0, 0.5, 1) Metallic Glasses," Journal of Applied Physics, 118, 195902 (2015).

Y. Sun, Y. Zhang, F. Zhang, Z. Ye, Z. J. Ding, C. Z. Wang, and K. M. Ho, "Cooling Rate Dependence of Structural Order in Al90Sm10 Metallic Glass," Journal of Applied Physics, 120, 015901 (2016).

Y. Sun, F. Zhang, Z. Ye, Y. Zhang, X. W. Fang, Z. J. Ding, C. Z. Wang, M. I. Mendelev, R. T. Ott, M. J. Kramer, and K. M. Ho, "'Crystal Genes' in Metallic Liquids and Glasses," Scientific Reports, 6, 23734 (2016).

Y. Sun, F. Zhang, Z. Ye, Z. Ding, M. I. Mendelev, M. J. Kramer, C. Z. Wang, and K. M. Ho, "Structural Ordering at Solid-Liquid Interfaces in Al-Sm System: a Molecular-Dynamics Study," Materials Letters, http://www.sciencedirect.com/science/article/pii/S0167577X16311399

B. Shen, Z. Y. Wang, F. Dong, Y. R. Guo, R. J. Zhang, Y. X. Zheng, S. Y. Wang, C. Z. Wang, K. M. Ho, and L. Y. Chen, "Dynamics and Diffusion Mechanism of Low-Density Liquid Silicon," Journal of Physical Chemistry B, 119, 14945-14951 (2015).

Zhanyu Wang, Li Huang, G. Q. Yue, B. Shen, F. Dong, R. J. Zhang, Y. X. Zheng, S. Y. Wang, C. Z. Wang, M. J. Kramer, K. M, Ho, and L. Y. Chen, âEffects of Oxygen Impurity on Glass-Formation Ability in Zr2Cu Alloyâ, J Phys. Chem. B, 120, 9223-9229 (2016).

Wang Haobin

1. E. Y. Wilner, H. Wang, M. Thoss, and E. Rabani, "Sub-Ohmic to super-Ohmic crossover behavior in molecular tunneling junctions with electron-phonon interactions", Phys. Rev. B, 92, 195143 (2015)

2. Z. Tang, X. Ouyang, Z. Gong, H. Wang, and J. Wu, "Generalized Hierarchy Equation of Motion For the Spin-Boson Model", J. Chem. Phys., 143, 224112 (2015).

3. J. Nguyen, Y.K. Dzowo, C. Wolfbrandt, J. Townsend, S. Kukatin, H. Wang, and M.J.E. Resendiz, "Synthesis, Thermal Stability, Biophysical Properties, and Molecular Modeling of Oligonucleotides of RNA Containing 2â-O-2- Thiophenylmethyl Groups", J. Org. Chem., in press.

4. H. Wang and M. Thoss, "On the Accuracy of the Noninteracting Electron Approximation for Vibrationally Coupled Electron Transport", Chem. Phys., in press.

Wang Jianwei

1. Ge Yao, Mary Berry, P. Stanley May, Jianwei Wang, Dmitri S. Kilin (2016) Relationship Between Site Symmetry, Spin State, and Doping Concentration for Co(II) or Co(III) in Î-NaYF4. The Journal of Physical Chemistry C (on web) DOI: 10.1021/acs.jpcc.5b11496

2. J.W. Wang (2015) Incorporation of iodine into apatite structure: a crystal chemistry approach using Artificial Neural Network. Frontiers in Earth Science, 03, 20. doi: 10.3389/feart.2015.00020.

Wang Lin-Wang

ï1ï L. Dou, A.B. Wong, Y. Yu, M. Lai, N. Kernienko, S.W. Eaton, A. Fu, C.G. Bischak, J. Ma, T. Ding, N. So. Ginsberg, L.W. Wang, A.P. Alivisatos, P. Yang, "Atomically thin two-dimensional organic-inorganic hybrid perovskites", Science 349, 6255 (2015).

ï2ï H.H. Pham, L.W. Wang, "DFT+U studies of Cu doping and p-type compensation in crystalline and amorphous ZnS", Phys. Chem. Chem. Phys. 17, 26270 (2015).

ï3ï J. Ma, L.W. Wang, "Interplay between plasmon and single-particle excitations in a metal nanocluster", Nature Comm. 6, 10107 (2015)

ï4ï D. Zherebetskyy, Y. Zhang, M. Salmerson, L.W. Wang, "Tolerance of intrinsic defects in PbS quantum dots", J. Phys. Chem. Lett. 6, 4711 (2015) .

ï5ï Y. Zhang, D. Zherebetskyy, N.D. Bronstein, S. Barja, L. Lichtenstein, A.P. Alivisatos, L.W. Wang, M. Salmeron, "Molecular oxygen induced in-gap states in PbS quantum dots", ACS Nano. 9, 10445 (2015).

(6) A. Andre, D. Zherebetskyy, D. Haifi, B. He, M.S. Khoshkhoo, M. Jankowski, T. Chassee, L.W. Wang, F. Schreiber, A. Salleo, Y. Liu, M. Scheele, "Toward conductive mesoscrystalline assemblies: PbS nanocrystals cross-linked with tetrathiafulavalene Dicarboxylate", Chem. Mater. 27, 8105 (2015).

(7) J.H. Yang, L. Shi, L.W. Wang, S.H. Wei, "Non-radiative carrier recombination enhanced by two-level process: a first-principle study", Scientific Report, 6, 21712 (2016).

(8) B. Eren, D. Zherebetskyy, L.L. Patera, C.H. Wu, L.W. Wang, G.A. Somorjai, M. Salmeron, "Activation of Cu(111) surface by decomposition into nanoclusters driven by CO absorption", Science 351, 475 (2016).

(9) C. Barrett, L.W. Wang, "A systematic fitting procedure for accurate force field models to reproduce ab initio phonon spectra of nanostructures". Comp. Phys. Comm. 200, 27 (2016).

(10) B. He, D. Zherebetskyy, H. Wang, M.A. Kolaczkowski, L.M. Klivansky, T. Tan, L.W. Wang, Y. Liu, "Rational tuning of high-energy visible light absorption for panchromatic small molecules by a two-dimensional conjugated approach", Chem. Sci. 7, 3857 (2016).

(11) J. Ma, L.W. Wang, "Using Wannier functions to improve solid band gap predictions in density functional theory", Sci. Report, 6, 24924 (2016).

(12) B. Eren, D. Zherebetskyy, Y. Hao, L.L. Patera, L.W. Wang, G.A. Somorjai, M. Salmeron, "One-dimensional nanoclustering of the Cu(100) surface under CO gas in the mbar pressure range", Surf. Sci. 651, 210 (2016).

(13) J. Kang, L.W. Wang, "Robust band gap of TiS3 nanofilms", Phys. Chem. Chem. Phys. 18, 14805 (2016).

(14) J. Ma, Z.F. Liu, J.B. Neaton, L.W. Wang, "The energy level alignment at metal-molecule interfaces using Wannier-Koopmans method", Appl. Phys. Lett. 108, 262104 (2016).

(15) H.H. Pham, M.-J. Chen, H. Frei, L.W. Wang, "Surface proton hopping and fast-kinetics pathway of water oxidation on Co3O4 (001) surface", ACS Catal. 6, 5610 (2016).

(16) S.N. Raja, D. Zherebetskyy, S. Wu, P. Ercius, A. Powers, A.C.K. Olson, D.X. Du, L. Lin, S. Covindjee, L.W. Wang, T. Xu, A.Pl Alivisatos, R.O. Richie, "Mechanism of local stress sensing in multifunctional polymer films using flurescent tetrapod nanocrystls", Nano Lett. 16, 5060 (2016).

Wang Sanwu

1. Sanwu Wang, Yingdi Liu, Michael R. Halfmoon, Hongli Dang, Christine A. Rittenhouse, Xin Liu, Darwin Shields, and Wenhua Xue, âModeling and simulations of interface properties with first-principles electronic structure computationsâ, Mathematical Methods in the Applied Sciences 38, 4495-4501 (2015).

Wang Shaoheng

Shaoheng Wang, J. Guo, R. Rimmer, H. Wang âJLEIC SRF Cavity RF Designâ, Proceedings of the 7th International Particle Accelerator Conference, 2016, Busan, Korea

Wang Yi

S. L. Shang, G. Lindwall, Y. Wang, J. M. Redwing, T. Anderson, and Z. K. Liu, âLateral versus vertical growth of two-dimensional layered transition-metal dichalcogenides: Thermodynamic insight into MoS2â, Nano Lett. (2016) http://dx.doi.org/10.1021/acs.nanolett.6b02443 (Accepted, August 2016)

Y. Wang, S. L. Shang, H. Z. Fang, Z. K. Liu, and L. Q. Chen, âFirst-principles calculations of lattice dynamics and thermal properties of polar solidsâ, npj Comput. Mater. 2, 16006 (2016).

S. L. Shang, B. C. Zhou, W. Y. Wang, A. J. Ross, X. L. Liu, Y. J. Hu, H. Z. Fang, Y. Wang, and Z. K. Liu, âA comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficientsâ, Acta Mater. 109 (2016) 128-141.

Bi-Cheng Zhou, Shun-Li Shang, Yi Wang, Zi-Kui Liu, âDiffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles studyâ, Acta Mater., 103 (2016) 573-586.

Weber Thorsten

B. Gaire, I. Bocharova, F.P. Sturm, N. Gehrken, J. Rist, H. Sann, M. Kunitski, J. Williams, M.S. Schoeffler, T. Jahnke, B. Berry, M. Zohrabi, M. Keiling, A. Moradmand, A.L. Landers, A. Belkacem,, I. Ben-Itzhak, R. Doerner, and Th. Weber, âAuger decay and subsequent fragmentation pathways of ethylene following K-shell ionizationâ, Phys. Rev. A, 92, 013408 (2015)

A.J. Menssen, C.S. Trevisan, M.S. Schoeffler, A. Gatton, J. Sartor, M. Zohrabi, B. Berry, B. Gaire, F. Trinter, A. Belkacem, T. Jahnke, R. Doerner, A.L. Landers, C.W. McCurdy, T.N. Rescigno, Th. Weber, J. B. Williams, âMolecular frame photoelectron angular distributions for core ionization of ethane, carbon tetrafluoride and 1,1-diuoroethyleneâ, J. Phys. B: At. Mol. Opt. Phys., 49, 055203 (2016)

D. Reedy, B. Gairey, J. Williams, M. Wellery A. Gatton, T. Bauer, K. Henrichs, P. Burzynski, J. Sartor, B. Berry, R. Doerner, Th. Weber, A.L. Landers, âDissociation Dynamics of Doubly Ionized Water Using 57 eV Photonsâ, Journal of Physics: Conference Series, 635, 112141 (2015)

B. Gaire, A. Gatton, F. Wiegandt, J. Neff, C. Janke, S. Zeller, D. Reedy, J. Rajput, I. Ben-Itzhak, A. L. Landers, A. Belkacem, and Th. Weber, âBond-rearrangement and ionization mechanisms in the photo-double-ionization of simple hydrocarbons (C2H4, C2H3F, and 1,1-C2H2F2) near and above thresholdâ, accepted for publication in Phys. Rev. A, August 2016

C.W. McCurdy, T.N. Rescigno, C. Trevisan, R.R. Lucchese, B. Gaire, A. Menssen, M.S. Schoeffler, A. Gatton, J. Neff, P. Stammer, J. Rist, S. Eckart, B. Berry, T. Severt, J. Sartor, A. Moradmand, A. Landers, J. Williams, I. Ben-Itzak, R. Doerner, A. Belkacem, , and Th. Weber, âUnambiguous observation of F atom core-hole localization in CF4 through body-frame photoelectron angular distributionâ, submitted to Phys. Rev. Lett., July 2016

Weber William

1. B. Liu, F. Yuan, K. Jin, Y. Zhang, and W. J. Weber, "Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo," J. Physics: Condensed Matter 27 [43]: 435006 (2015).

2. D. S. Aidhy, C. Lu, K. Jin, H. Bei, Y. Zhang, L. Wang, and W. J. Weber, "Formation and Growth of Stacking Fault Tetrahedra in Ni via Vacancy Aggregation Mechanism," Scripta Materialia 114: 137-141 (2016).

3. F. Granberg, K. Nordlund, M. W. Ullah, K. Jin, C. Lu, H. Bei, L. M. Wang, F. Djurabekova, W. J. Weber, and Y. Zhang, "Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys," Physical Review Letters 116 [13]: 135504 (2016).

4. M. W. Ullah, D. S. Aidhy, Y. Zhang, and W. J. Weber, "Damage accumulation in ion-irradiated Ni-based concentrated solid-solution alloys," Acta Materialia 109: 17-22 (2016).

5. E. Zarkadoula, G. Samolyuk, H. Xue, H. Bei, and W. J. Weber, "Effects of two-temperature model on cascade evolution in Ni and NiFe," Scripta Materialia 124: 6-10 (2016).

6. Y. Zhang, K. Jin, H. Xue, C. Lu, R. Olsen, L. Beland, M. W. Ullah, S. Zhao, H. Bei, D. S. Aidhy, G. D. Samolyuk, L. Wang, M. Caro, A. Caro, G. M. Stocks, B. C. Larson, I. M. Robertson, A. A. Correa, and W. J. Weber, "Influence of Chemical Disorder on Energy Dissipation and Defect Evolution in Advanced Alloys," J. Materials Research 31 [16]: 2363-2375 (2016).

1. E. Zarkadoula, M. Toulemonde, and W. J. Weber, "Additive effects of electronic and nuclear energy losses in irradiation-induced amorphization of zircon," Applied Physics Letters 107 [26]: 261902 (2015).

2. D. S. Aidhy, R. Sachan, E. Zarkadoula, O. H. Pakarinen, M. F. Chisholm, Y. Zhang, and W. J. Weber, 'Fast ion conductivity in strained defect- fluorite structure created by ion tracks in Gd2Ti2O7," Scientific Reports 5: 16297 (2015).

3. E. Zarkadoula, H. Xue, Y. Zhang, and W. J. Weber, "Synergy of inelastic and elastic energy loss: Temperature effects and electronic stopping power dependence," Scripta Materialia 110: 2-5 (2016).

4. D. S. Aidhy and W. J. Weber, "Microstructure design for fast oxygen conduction," J. Materials Research 31 [1]: 2-16 (2016).

5. R. Sachan, E. Zarkadoula, M. Lang, C. Trautmann, Y. Zhang, M. F. Chisholm, and W. J. Weber, "Insights on dramatic radial fluctuations in track formation by energetic ions," Scientific Reports 6: 27196 (2016).

6. B. Liu, B. Petersen, Y. Zhang, J. Wang, and W. J. Weber, "Layered Structure Induced Anisotropic Low-Energy Recoils in Ti3SiC2," J. American Ceramic Society 99 [8] 2693-2698 (2016).

Weinstein Harel

1. "Computational approaches to detect allosteric pathways in transmembrane molecular machines". Stolzenberg S, Michino M, LeVine MV, Weinstein H, Shi L. Biochim Biophys Acta. 2016 Jul;1858(7 Pt B):1652-62.

2. "Allosteric Mechanisms of Molecular Machines at the Membrane: Transport by Sodium-Coupled Symporters". LeVine MV, Cuendet MA, Khelashvili G, Weinstein H. Chem Rev. 2016 Jun 8;116(11):6552-87.

3. "Role of Annular Lipids in the Functional Properties of Leucine Transporter LeuT Proteomicelles". LeVine MV, Khelashvili G, Shi L, Quick M, Javitch JA, Weinstein H. Biochemistry. 2016 Feb 16;55(6):850-9.

Werthimer Dan

Park, G., Koo, B.-C., Kang, J.-h., Gibson, S. J., Peek, J. E. G., Douglas, K. A., Korpela, E. J., and Heiles, C. E., âA High-Velocity Cloud Impact Forming a Supershell in the Milky Way,â Astrophys. J. (July 2016).

Chennamangalam, Jayanth, et al. "ALFABURST: A realtime fast radio burst monitor for the Arecibo telescope." arXiv preprint arXiv:1511.04132 (2015). accepted to Astrophysical Journal

Chennamangalam, Jayanth, et al. "Jumping the energetics queue: Modulation of pulsar signals by extraterrestrial civilizations." New Astronomy 34 (2015): 245-249.

Whangbo Myung

(1) K. Caslin, R. K. Kremer, F. S. Razavi, M. Hanfland, K. Syassen, E. E. Gordon, M.-H. Whangbo, âCompeting Jahn-Teller distortions and hydrostatic pressure effects in the quasi-one-dimensional quantum ferromagnet CuAs2O4â, Phys. Rev. B 93, 022301 (2016).

(2) Elijah E. Gordon, Ke Xu, Hongjun Xiang, Annette Bussmann-Holder, Reinhard K. Kremer, Arndt Simon, JÃrgen Köhler and Myung-Hwan Whangbo, âStructure and composition of the 200 K-superconducting phase of H2S under ultrahigh pressure: the perovskite (SH-)(SH3+)â, Angew. Chem. Int. Ed. 128, 3746 (2016).

(3) Changhoon Lee, Jisook Hong, Won-joon Son, Ji Hoon Shim, and Myung- Hwan Whangbo, âMagnetic structure of (C5H12N)CuBr3: Origin of the uniform Heisenberg chain behavior and the magnetic anisotropy of the Cu2+ (S = 1/2) ionsâ, RSC Adv. 6, 22722 (2016).

(4) E. E. Gordon, H. J. Xiang, J. Köhler and M.-H. Whangbo, âSpin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analysesâ, J. Chem. Phys. 144, 114706 (2016).

(5) M.-H. Whangbo and H. J. Xiang, âMagnetic Properties from the Perspectives of Electronic Hamiltonian: Spin Exchange Parameters, Spin Orientation and Spin-Half Misconceptionâ, in Handbook in Solid State Chemistry, Volume 5: Theoretical Descriptions, Wiley, in press.

(6) E. E. Gordon, J. Köhler and M.-H. Whangbo, âEmpirical equation of states accurate for all condensed matter in the entire pressure rangeâ, Sci. Rep. (under review).

(7) H. Barroux, T. Jiang, C. Paul, F. Massuyeau, E. E. Gordon, M.-H. Whangbo, S. Jobic and R. Gautier, âFine-Tuning the Properties of Doped Multifunctional Materials by Controlled Reduction of Dopantsâ, Chem. Commun., submitted for publication.

White Martin

Schmittfull M., White M., Improving photometric redshifts with LyA tomography, MNRAS in press, arXiv:1606.03399 Stark C., et al, Finding high-redshift voids using Lyman α forest tomography 2015MNRAS.453.4311

Stark C., et al., PROTOCLUSTER DISCOVERY IN TOMOGRAPHIC LYα FOREST FLUX MAPS, 2015MNRAS.453..311

Vlah Z., et al., A Lagrangian effective field theory 2015JCAP...09..014

White M, Reconstruction within the Zeldovich approximation 2015MNRAS.450.3822 White M., et al., Tests of redshift-space distortions models in configuration space for the analysis of the BOSS final data release 2015MNRAS.447..234

Whitelam Stephen

Implicit-Solvent Coarse-Grained Simulation with a Fluctuating Interface Reveals a Molecular Mechanism for Peptoid Monolayer Buckling, T.K. Haxton*, R.N. Zuckermann, S. Whitelam*, J. Chem. Theory Comput, 12, 1, 345 (2016)

Peptoid nanosheets exhibit a new secondary-structure motif, R.V. Mannige*, T.K. Haxton, C. Proulx, E.J. Robertson, A. Battigelli, G.L. Butterfoss, R.N. Zuckermann, S. Whitelam*, Nature (2015) (not published at this point last year)

Willard Adam

Lee, Chee Kong, Liang Shi, and Adam P. Willard. "A Model of Charge Transfer Excitons: Diffusion, Spin Dynamics, and Magnetic Field Effects." The journal of physical chemistry letters (2016).

Deotare, P. B., et al. "Nanoscale transport of charge-transfer states in organic donor-acceptor blends." Nature materials 14.11 (2015): 1130-1134.

Wippermann Stefan

S. Wippermann, Y. He, M. Vörös, G. Galli, "Novel silicon phases and nanostructures for solar energy conversion", Appl. Phys. Rev. 3, 040807 (2016)

Wirth Brian

M. Backman, K.D. Hammond, F. Sefta, and B.D. Wirth, âAtomistic simulations of tungsten surface evolution under low-energy neon implantationâ, Nuclear Fusion 56 (2016) 046008

D. Maroudas, S. Blondel, L. Hu, K.D. Hammond, and B.D. Wirth, âHelium segregation on surfaces of plasma-exposed tungstenâ, Journal of Physics: Condensed Matter 28 (2016) 064004

Wolverton Christopher

J. He, M. Amsler, Y. Xia, S. S. Naghavi, V. I. Hegde, S. Hao, S. Goedecker, V. Ozolins, and C. Wolverton, "Ultralow Thermal Conductivity in Full Heusler Semiconductors", Phys. Rev. Lett. 117, 046602 (2016), DOI: 10.1103/PhysRevLett.117.046602 (Featured on the cover)

A. A. Emery, J. E. Saal, S. Kirklin, V. I. Hegde, and C. Wolverton, "High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications", Chem. Mater. 28, 5621â5634 (2016), DOI: 10.1021/acs.chemmater.6b01182 (Featured on the cover)

S. Kim, J. -K. Noh, M. Aykol, Z. Lu, H. Kim, W. Choi, C. Kim, K. Y. Chung, C. Wolverton, and B. W. Cho, "Layered-Layered-Spinel Cathode Materials Prepared by a High-Energy Ball-Milling Process for Li-ion Batteries", ACS Appl. Mater. Interfaces, 8, 363â370 (2016), DOI: 10.1021/acsami.5b08906

Y. S. Gim, Y. Lee, S. Kim, S. Hao, M. S. Kang, C. Wolverton, and J. H. Cho, "Organic Dye-Graphene Hybrid Structures with Spectral Color Selectivity", Adv. Funct. Mater. (2016), DOI: 10.1002/adfm.201601200

L. Zhu, M. Amsler, T. Fuhrer, B. Schaefer, S. Faraji, S. Rostami, S. A. Ghasemi, A. Sadeghi, M. Grauzinyte, C. Wolverton, and S. Goedecker, "A fingerprint based metric for measuring similarities of crystalline structures", J. Chem. Phys. 144, 034203 (2016), DOI: 10.1063/1.4940026

M. Amsler, S. Goedecker, W. G. Zeier, G. J. Snyder, C. Wolverton, and L. Chaput, "ZnSb Polymorphs with Improved Thermoelectric Properties", Chem. Mater., 28, 2912â2920 (2016), DOI: 10.1021/acs.chemmater.5b03856

J. A. Flores-Livas, M. Amsler, C. Heil, A. Sanna, L. Boeri, G. Profeta, C. Wolverton, S. Goedecker, and E. K. U. Gross, "Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure", Phys. Rev. B 93, 020508(R) (2016), DOI: 10.1103/PhysRevB.93.020508

S. Kirklin, J. E. Saal, V. I. Hegde, and C. Wolverton, "High-throughput computational search for strengthening precipitates in alloys", Acta Mater. 102, 125-135 (2016), DOI: 10.1016/j.actamat.2015.09.016

N. Naghibolashrafi, S. Keshavarz, V. I. Hegde, A. Gupta, W. H. Butler, J. Romero, K. Munira, P. LeClair, D. Mazumdar, J. Ma, A. W. Ghosh, and C. Wolverton, "Synthesis and characterization of Fe-Ti-Sb intermetallic compounds: Discovery of a new Slater-Pauling phase", Phys. Rev. B 93, 104424 (2016), DOI: 10.1103/PhysRevB.93.104424

Q. Li, H. Liu, Z. Yao, J. Cheng, T. Li, Y. Li, C. Wolverton, J. Wu, and V. P. Dravid, "Electrochemistry of Selenium with Sodium and Lithium: Kinetics and Reaction Mechanism", ACS Nano, Article ASAP (2016), DOI: 10.1021/acsnano.6b04519

J. E. Saal, and C. Wolverton, "Energetics of antiphase boundaries in gamma' Co3(Al,W)-based superalloys", Acta Mater. 103, 57-62 (2016), DOI: 10.1016/j.actamat.2015.10.007

Wu Jianzhong

1. âQuantum Effects on the Capacitance of Graphene-Based Electrodesâ, C. Zhan, J. Neal, J. Wu, and D. Jiang, Journal of Physical Chemistry C, 119 (10), 5374-5385, 2015.

2. Molecular Models for Hepatitis B Virus Capsid Formation, Maturation and Envelopment, Kim, J. and J. Wu, in Self-Assembling Systems: Theory and Simulation, L.-T. Yan, Editor, John Wiley & Sons: Oxford, UK (2016).

3. âToward high-throughput predictions of the hydration free energies of small organic molecules from first principlesâ, J. Fu and J. Wu, Fluid Phase Equilibria, 407, 304â313, 2016.

4. âA Generic Model for Electric Double Layers in Porous Electrodesâ, C. Lian, D. Jiang, H. L. Liu and J. Wu, Journal of Physical Chemistry C, 120 (16), 8704â8710, 2016.

5. âDirect Correlation Functions for Three-site and Four-site Water Modelsâ, S. J. Sheng and J. Wu, Molecular Physics, 114(16-17), 2351-2363, 2016.

6. âOn the hydrophilicity of electrodes for capacitive energy extractionâ, C. Lian, X. Kong, H. L. Liu, J. Wu, Journal of Physics: Condensed Matter, accepted, 2016.

7. âA Life Dedicated to the Theory of Simple Fluids â In Memory of Yiping Tangâ, J. Wu, D. Henderson, and K.Y. Chan, Molecular Physics, 114 (16-17), 2325-2327, 2016.

8. âSpreading of a Unilamellar Liposome on Charged Substrates: A Coarse-Grained Molecular Simulationâ, X. Kong, D. N. Lu, J. Wu, and Z. Liu, Langmuir, 32 (15), 3785â3793, 2016.

9. âEnhancing the Capacitive Performance of Electric-Double-Layer Capacitors with Ionic-Liquid Mixtures", C. Lian, K. Liu, K. L. Van Aken, Y. Gogotsi, D. J. Wesolowski, H.L. Liu, D.E. Jiang, and J. Wu, ACS Energy Letters, 1, 21â26, 2016.

10. âPotential of mean force and transient states in polyelectrolyte pair complexation", X. Xu, M. KanduÄ, J. Wu, and J. Dzubiella, Journal of Chemical Physics, 145, 034901 2016.

11. âCan an ionophobic nanopore enhance the energy storage of nonaqueous-electrolytes based supercapacitors?â, C. Lian, H. L. Liu, D. Henderson, and J. Wu, Journal of Physics: Condensed Matter, 28, 414005, 2016.

12. âPredicting hydration-free energies of amphetamine-type stimulants with customized molecular models", J. P. Li, J. Fu, X. Huang, D. N. Lu and J. Wu, Journal of Physics: Condensed Matter, 28, 344001, 2016.

Wu John (Kesheng)

1. Behzad, B., et al. Dynamic Model-driven Parallel I/O Performance Tuning. in 2015 Cluster Computing. 2015. IEEE.

2. Byna, S., et al. TECA: Petascale Pattern Recognition for Climate Science. in International Conference on Computer Analysis of Images and Patterns. 2015. Springer.

3. Chiu, H.-T., et al. In-memory Query System for Scientific Dataseis. in ICPADS 2015. IEEE.

4. Choudhary, A., et al., Scalable and Power Efficient Data Analytics for Hybrid Exascale Systems. 2015, Northwestern University, Evanston, IL (United States).

5. Dong, B., S. Byna, and K. Wu. Heavy-tailed distribution of parallel I/O system response time. in Proceedings of the 10th Parallel Data Storage Workshop. 2015. ACM.

6. Dong, B., S. Byna, and K. Wu. Spatially clustered join on heterogeneous scientific data sets. in Big Data 2015. 2015. IEEE.

7. Dong, B., S. Byna, and K. Wu. SDS-Sort: Scalable Dynamic Skew-aware Parallel Sorting. in HPDC 2016. ACM.

8. Jeon, S., et al., Characterization of extreme precipitation within atmospheric river events over California. Advances in Statistical Climatology, Meteorology and Oceanography, 2015. 1(1): p. 45.

9. Kim, J., et al. Security for the scientific data services framework. in Big Data 2015. IEEE.

10. Kim, T., et al. Extracting Baseline Electricity Usage Using Gradient Tree Boosting. in 2015 SmartCity. 2015. IEEE.

11. Lee, D., et al. Novel Data Reduction Based on Statistical Similarity. in SSDBM 2016. ACM.

12. Liu, J., Y. Chen, and S. Byna. Collective Computing for Scientific Big Data Analysis. in ICPPW 2015. IEEE.

13. O'Brien, T.A., et al., Resolution dependence of precipitation statistical fidelity in hindcast simulations. Journal of Advances in Modeling Earth Systems, 2016.

14. Patwary, M.M.A., et al. BD-CATS: big data clustering at trillion particle scale. in Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis. 2015. ACM.

15. Pugmire, D., et al. Visualization and Analysis for Near-Real-Time Decision Making in Distributed Workflows. in IPDPSW. 2016. IEEE.

16. Snyder, S., et al. Techniques for modeling large-scale HPC I/O workloads. in Proceedings of the 6th International Workshop on Performance Modeling, Benchmarking, and Simulation of High Performance Computing Systems. 2015. ACM.

17. Tang, H., et al. Usage Pattern-Driven Dynamic Data Layout Reorganization. in CCGrid. 2016. IEEE.

18. Wu, K., et al. MPO: A System to Document and Analyze Distributed Heterogeneous Workflows. in International Provenance and Annotation Workshop. 2016. Springer.

19. Wu, L., et al., Towards Real-Time Detection and Tracking of Blob-Filaments in Fusion Plasma Big Data. arXiv preprint arXiv:1505.03532, 2015.

20. Wu, T., et al. Indexing Blocks to Reduce Space and Time Requirements for Searching Large Data Files. in CCGrid 2016. IEEE.

21. Yoo, W., et al. PATHA: Performance Analysis Tool for HPC Applications. in IPCCC 2015. IEEE.

22. Zhang, W., et al. AMRZone: A Runtime AMR Data Sharing Framework for Scientific Applications. in CCGrid. 2016. IEEE.

23. Zou, X., et al., Parallel In Situ Detection of Connected Components in Adaptive Mesh Refinement Data, in CCGrid. 2015, ACM/IEEE.

Wu Ruqian

1. A. Kabir, J. Hu, V. Turkowski, R.Q. Wu and T.S. Rahman, â Eeffect of structure on the magnetic anisotropy of L10 FePt nanoparticles â, Phys. Rev. B, 92, 054424 (2015).

2. H. Wang, C.T. Shi, J. Hu, C. Yu and R.Q. Wu, âCandidate source of flux noise in SQUIDs: adsorbed oxygen moleculesâ, Phys. Rev. Lett. 115, 077002 (2015).

3. J. Li, H. Wang, J. Hu and R.Q. Wu, âSearch for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheetâ,J. Chem. Phys.,144, 204704Â(2016).

4. B. Li, X. H. Luo, H. Wang, W. J. Ren, S. Yano, C.-W. Wang, J. S. Gardner, K.-D. Liss, P. Miao, S.-H. Lee, T. Kamiyama, R. Q. Wu, Y. Kawakita, and Z. D. Zhang,âColossal negative thermal expansion induced by magnetic phase competition on frustrated lattices in Laves phase compound (Hf,Ta) Fe 2â,ÂPhys. Rev. B 224405 (2016).

5. H. Wang, S. T. Pi, J. Kim, Z. Wang, H. H. Fu and R. Q. Wu, âPossibility of Realizing Quantum Spin Hall Effect at Room Temperature in Stanene/Al2O3(0001)â, Phys. Rev. B, 94, 035112 (2016).

6. Li Ma, Heng-An Zhou, Lei Wang, Xiao-Long Fan,* Wei-Jia Fan, De-Sheng Xue, Ke Xia, Zhe Wang, Ru-Qian Wu, Guang-Yu Guo, Li Sun, Xiao Wang, Xue-Mei Cheng, and Shi-Ming Zhou, "Spin Orbit Coupling Controlled Spin Pumping and Spin Hall Magnetoresistance Effects", Advanced Electronic Materials, 160112 (2016).

7. Bowen Yang,Min Feng Tu, Jeongwoo Kim, Yong Wu, Hui Wang, Jason Alicea, Ruqian Wu, Marc Bockrath, and Jing Shi, "Tunable spinâorbit coupling and symmetry-protected edge states in graphene/WS2", 2D Mater.3, 031012(2016).

1. H.H. Fu, D.D. Wu, Z.Q. Zhang, L. Gu, M.H. Wu and R.Q. Wu, âDesign for a spin-Seebeck diode based on two-dimensional materialsâ, Phys. Rev. B, 92, 045418 (2015).

2. J. Lan, W.C. Yu, R.Q. Wu and J. Xiao, âA Spin wave Diodeâ, Phys. Rev. X, 5, 041049 (2015).

3. David Ellsworth, Lei Lu, Jin Lan, Houchen Chang, Peng Li, Zhe Wang, Jun Hu, Bryan Johnson, Yuqi Bian, Jiang Xiao, Ruqian Wu and Mingzhong Wu, âPhoto-spin-voltaic effectâ, Nature Physics, (2016).

4. H. Wang, S. T. Pi, J. Kim, Z. Wang, H. H. Fu and R. Q. Wu, âPossibility of Realizing Quantum Spin Hall Effect at Room Temperature in Stanene/Al2O3(0001)â, Phys. Rev. B, 94, 035112 (2016).

5. L. Gu, H.H. Fu and R.Q. Wu, "How to control spin-Seebeck current in a metal-quantum dot-magnetic insulator junction", Phys. Rev. B 94, 005400 (2016). 5.

Wu Xifan

1. Jianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zenghui Yang, Arpita Paul, Umesh Waghmare, Xifan Wu, Michael L. Klein, John P. Perdew; SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials, Nature Chemistry, 8, 831 (2016).

2. Hongwei Wang, Jianguo Wen, Dean J. Miller, Qibin Zhou, Ho Nyung Lee, Karin M. Rabe, and Xifan Wu, Stabilization of Highly Polar BiFeO3-like Structure: A New Interface Design Route forEnhanced Ferroelectricity in Artificial Perovskite Superlattices, Physics Review X, 6, 011027 (2016). (highlighted by Physics Viewpoint: When One Plus One is More than Two http://physics.aps.org/articles/v9/28).

3. Dominic Imbrenda, Dongyue Yang, Hongwei Wang, Andrew R. Akbashev, Leila Kasaei, Bruce A. Davidson, Xifan Wu, Xiaoxing Xi, Jonathan E. Spanier, Surface- and strain- tuning of the optical dielectric function in epitaxially grown CaMnO3, Applied Physics Letters, 108, 082902 (2016).

1. Jianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zenghui Yang, Arpita Paul, Umesh Waghmare, Xifan Wu, Michael L. Klein, John P. Perdew; SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials, Nature Chemistry, 8, 831 (2016).

2. Hongwei Wang, Jianguo Wen, Dean J. Miller, Qibin Zhou, Ho Nyung Lee, Karin M. Rabe, and Xifan Wu, Stabilization of Highly Polar BiFeO3-like Structure: A New Interface Design Route forEnhanced Ferroelectricity in Artificial Perovskite Superlattices, Physics Review X, 6, 011027 (2016). (highlighted by Physics Viewpoint: When One Plus One is More than Two http://physics.aps.org/articles/v9/28)

3. Dominic Imbrenda, Dongyue Yang, Hongwei Wang, Andrew R. Akbashev, Leila Kasaei, Bruce A. Davidson, Xifan Wu, Xiaoxing Xi, Jonathan E. Spanier, Surface- and strain- tuning of the optical dielectric function in epitaxially grown CaMnO3, Applied Physics Letters, 108, 082902 (2016).

Wu Zhigang

[7] Marc Dvorak and Zhigang Wu, Giant excitonic effect and tunable optical spectrum in graphene by defects patterning, Phys. Rev. B 92, 035422 (2015).

[8] Marc Dvorak and Zhigang Wu, Dirac point movement and topological phase transition in defected graphene, Nanoscale 7, 3645 (2015).

[9] Xinquan Wang and Zhigang Wu, Comment on "d+idâ Chiral Superconductivity in Bilayer Silicene", Phys. Rev. Lett. 114, 099701 (2015).

Wuebbles Donald

Kotamarthi, R., L. Mearns, K. Hayhoe, C.L. Castro, and D. Wuebbles, 2016: Use of Climate Information for Decision-Making and Impacts Research: State of Our Understanding. Department of Defense, Strategic Environmental Research and Development Program. 55pp.

Gettelman, A., C.-C. Chen, M. Z. Jacobson, M. A. Cameron, D. J. Wuebbles, and A. Khodayari, 2016: Coupled chemistry-climate effects from 2050 projected aviation emissions. Atmos. Environ., submitted.

Wuebbles, D. J., and S. Sanyal, 2015: Air quality in a cleaner energy world. Current Pollution Report, DOI 10.1007/s40726-015-0009-x.

He, H., X.-Z. Liang, H. Lei, S. Su, and D. J. Wuebbles, 2016: Future U.S. ozone projections, climate change, long-range transport, and differences in modeling design. Atmos. Env., in press.

Janssen, E., R. L. Sriver, D. J. Wuebbles, and K. E. Kunkel, 2016: Seasonal and regional variations in extreme precipitation event frequency using CMIP5. Geophys. Res. Lett., in press. Model (CESM). Atmos. Chem. Phys., in press

Challinor, A., J. Elliott, C. Kent, K. Lewis and D. Wuebbles, 2015: Climate and Global Crop Production Shocks. UK-US Taskforce on Extreme Weather Impact on Food Resilience. Published by UK Science & Innovation Network.

Xantheas Sotiris

1. K. R. Brorsen, S. Y. Willow, S. S. Xantheas, and M. S. Gordon, âThe melting temperature of liquid water with the effective fragment potentialâ, Journal of Physical Chemistry Letters 6, 3555 (2015)

2. J. S. Moore, S. S. Xantheas, J. W. Grate, T. W. Wietsma, E. Gratton, A. E. Vasdekis, âModular Polymer Biosensors by Solvent Immersion Imprint Lithographyâ, Journal of Polymer Science, Part B: Polymer Physics 54, 98 (2016)

3. E. Miliordos and S. S. Xantheas, âThe origin of the reactivity of the Criegee intermediate: implications for atmospheric particle growthâ, Communication to the Editor, Angewandte Chemie International Edition 55, 1015 (2016). Hot paper

4. S. Yoo Willow, X. Cheng Zeng, S. S. Xantheas, K. S. Kim and S. Hirata, âWhy is MP2-Water âCoolerâ and âDenserâ than DFT-Water?â, Journal of Physical Chemistry Letters 7, 680 (2016)

5. C. T. Wolke, J. A. Fournier, E. Miliordos, S. M. Kathmann, S. S. Xantheas, and M. A. Johnson, âIsotopomer-selective spectra of a single intact H2O molecule in the Cs+[(D2O)5·H2O] isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectraâ, Journal of Chemical Physics 144, 074305 (2016)

6. S. Iwata, D. Akase, M. Aida and S. S. Xantheas, âHydrogen-Bonded Networks in Polyhedral Water Clusters (H2O)n, n = 8, 20 and 24â Physical Chemistry Chemical Physics 18, 19746 (2016)

7. E. Miliordos, E. Aprà and S. S. Xantheas, âA New, Dispersion - Driven Intermolecular Arrangement for the Benzene â Water Octamer Complex: Isomers and Analysis of their Vibrational Spectraâ, Journal of Chemical Theory and Computation 12, 4004 (2016)

8. T.-M. Chang and S. S. Xantheas, A. E. Vasdekis, âMesoscale Polymer Dissolution probed by Raman Spectroscopy and Molecular Simulationsâ Journal of Physical Chemisty B in press (2016)

Yakobson Boris

1) Evgeni S. Penev,ÂAlex Kutana, andÂBoris I. Yakobson Can Two-Dimensional Boron Superconduct? Nano Lett.Â2016,Â16Â(4), pp 2522â2526

2) Zhuhua Zhang, Yuanyue Liu, Yang Yang, and Boris I. Yakobson Growth Mechanism and Morphology of Hexagonal Boron Nitride Nano Lett. 2016, 16, 1398â1403

3) Ruquan Ye , Paz del Angel-Vicente , Yuanyue Liu , M. Josefi na Arellano-Jimenez , Zhiwei Peng , Tuo Wang , Yilun Li , Boris I. Yakobson , Su-Huai Wei , Miguel Jose Yacaman , and James M. Tour High-Performance Hydrogen Evolution from MoS 2(1â x ) P x Solid Solution Adv. Mater. 2016, 28, 1427â1432

4) Yufeng Hao, Lei Wang, Yuanyue Liu, Hua Chen, Xiaohan Wang, Cheng Tan, Shu Nie, Ji Won Suk, Tengfei Jiang, Tengfei Liang, Junfeng Xiao, Wenjing Ye, Cory R. Dean, Boris I. Yakobson, Kevin F. McCarty, Philip Kim, James Hone, Luigi Colombo &ÂRodney S. Ruoff Oxygen-activated growth and bandgap tunability of large single-crystal bilayer graphene Nature Nanotechnology 11, 426â431

Yan Qimin

A. Shinde, G. Li, L. Zhou, D. Guevarra, S. K. Suram, F. M. Toma, Q. Yan, J. A. Haber, J. B. Neaton, J. M. Gregoire, âThe role of the CeO2/BiVO4 interface in optimized FeâCe oxide coatings for solar fuels photoanodesâ, J. Mater. Chem. A, accepted (2016)

L. Zhou, Q. Yan, J. Yu, R. J. Jones, N. Becerra-Stasiewicz, S. K. Suram, A. Shinde, D. Guevarra, J. B. Neaton, K. A Persson, J. M. Gregoire, âStability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operationâ, Phys. Chem. Chem. Phys. 18, 9349 (2016)

Q. Yan, G. Li, P. F. Newhouse, J. Yu, K. Persson, J. M. Gregoire, J. B. Neaton, âMn2V2O7: An Earth Abundant Light Absorber for Solar Water Splittingâ, Adv. Energy Mater. 5, 1401840 (2015)

L. Zhou, Q. Yan, A. Shinde, D. Guevarra, P. F. Newhouse, N. Becerraâ Stasiewicz, S. M. Chatman, J. A Haber, J. B. Neaton, J. M. Gregoire, âHigh Throughput Discovery of Solar Fuels Photoanodes in the CuOâV2O5 Systemâ, Adv. Energy Mater. 5, 1500968 (2015)

J. Yu, Q. Yan, W. Chen, A. Jain, J. B. Neaton and K. Persson, âFirst- principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalystâ, Chem. Commun. 51, 2867 (2015)

Yan Yanfa

1. Z Xiao, W Meng, J Wang, Y Yan, Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskites, ChemSusChem, 2016 (in press).

2. WJ Yin, T Shi, Y Yan, Structural, Electronic, and Optical Properties of Lead Halide Perovskites, book chapter, in Unconventional Thin Film Photovoltaics, 177-201 (2016).

3. B. Saparov, J.-P. Sun, W. Meng, Z. Xiao, H.-S. Duan, O. Gunawan, D. Shin, I. G. Hill, Y. Yan, and D. B Mitzi, Thin-film deposition and characterization of a Sn-deficient perovskite derivative Cs2SnI6, Chemistry of Materials 28 (7), 2315-2322 (2016).

4. F Hong, B Saparov, W Meng, Z Xiao, DB Mitzi, Y Yan, Viability of Lead-Free Perovskites with Mixed Chalcogen and Halogen Anions for Photovoltaic Applications, The Journal of Physical Chemistry C 120 (12), 6435-6441 (2016).

5. Z. Xiao, W. Meng, B. Saparov, H.-S. Duan, C. Wang, C. Feng, W. Liao, W. Ke, D. Zhao, J. Wang, D. B Mitzi, Y. Yan, Photovoltaic Properties of Two-Dimensional (CH3NH3) 2Pb (SCN) 2I2 Perovskite: A Combined Experimental and Density Functional Theory Study, The journal of physical chemistry letters 7 (7), 1213-1218 (2016).

6. Y Yan, WJ Yin, T Shi, W Meng, C Feng, Defect Physics of CH3NH3PbX3 (X = I, Br, Cl) Perovskites, Book chapter in Organic-Inorganic Halide Perovskite Photovoltaics, 79-105 (2016).

7. F Hong, W Lin, WM Meng, Y Yan, Trigonal Cu2-II-Sn-VI4 (II = Ba, Sr and VI = S, Se) quaternary compounds for earth-abundant photovoltaics, Phys. Chem. Chem. Phys. 2016, 18, 4828-4834.

8. W Meng, B Saparov, F Hong, J Wang, DB Mitzi, Y Yan, Alloying and defect control within chalcogenide perovskite for optimized photovoltaic application, Chem. Mater., 2016, 28 (3), pp 821â829.

9. WJ Yin, H Chen, T Shi, SH Wei, Y Yan, Origin of high electronic quality in structurally disordered CH3NH3PbI3 and the passivation effect of Cl and O at grain boundaries, Advanced Electronic Materials 1 (6) (2015).

10. Y. Yan, W.-J. Yin, Y. Wu, T. Shi, N. R Paudel, C. Li, J. Poplawsky, Z. Wang, J. Moseley, H. Guthrey, H. Moutinho, S. J Pennycook, M. M Al-Jassim, Physics of grain boundaries in polycrystalline photovoltaic semiconductors, Journal of Applied Physics 117 (11), 112807 (2015).

Yang Chao

M. Shao, H. M. Actulga, C. Yang, E. Ng, P. Maris and J. Vary, "Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver", arXiv:1609.01689, submitted to SIAM J. Sci. Comp, 2016.

Fabien Bruneval, Tonatiuh Rangel, Samia M. Hamed, Meiyue Shao, Chao Yang, Jeffrey B. Neaton, "MOLGW 1: many-body perturbation theory software for atoms, molecules, and clusters", Computer Physics Communications, 2016, doi: 10.1016/j.cpc.2016.06.019

Meiyue Shao, Lin Lin, Chao Yang, Fang Liu, Felipe H. da Jornada, Jack Deslippe and Steven G. Louie, "Low rank approximation in G0W0 calculations", Science China Mathematics, June 4, 2016, 59:1593â1612, doi: 10.1007/s11425-016-0296-x

J. R. Jones, F.-H. Rouet, K. V. Lawler, E. Vecharynski, K. Z. Ibrahim, S. Williams, B. Abeln, C. Yang, C. W. McCurdy, D. J. Haxton, X. S. Li, T. N. Rescigno, "An efficient basis set representation for calculating electrons in molecules", Journal of Molecular Physics, 2016, doi:10.1080/00268976.2016.1176262

R. Li, Y. Xi, E. Vecharynski, C. Yang, and Y. Saad, "A Thick-Restart Lanczos algorithm with polynomial filtering for Hermitian eigenvalue problems", to appear in SISC, 2016,

Z. Wen, C. Yang, X. Liu and Y. Zhang, "A Penalty-based Trace Minimization Method for Large-scale Eigenspace Computation", J. Sci. Comp., March 1, 2016, 66:1175- 1203, doi: 10.1007/s10915-015-0061-0

E. Vecharynski, C. Yang, and F. Xue, "Generalized preconditioned locally harmonic residual method for non-Hermitian eigenproblems", SIAM Journal on Scientific Computing, Vol. 38, No. 1, pp. A500âA527, 2016, doi:10.1137/15M1027413

Wei Hu, Lin Lin, Chao Yang, Jun Dai and Jinlong Yang, "Edge-Modified Phosphorene Nano ake Heterojunctions as Highly Ecient Solar Cells", Nano Lett, February 5, 2016, 16:1675â1682, doi: 10.1021/acs.nanolett.5b04593

P. Li, X. Liu, M. Chen, P. Lin, X. Ren, L. Lin, C. Yang, L. He, "Large-scale ab initio simulations based on systematically improvable atomic basis", Computational Materials Science, February 1, 2016, 112:503â517, doi:10.1016/j.commatsci.2015.07.004

Meiyue Shao, Felipe H. da Jornada, Chao Yang, Jack Deslippe, Steven G. Louie, "Structure preserving parallel algorithms for solving the BetheâSalpeter eigenvalue problem", Linear Algebra and its Applications, 2016, 488:148â167, doi: 10.1016/j.laa.2015.09.036

Yarkony David

(1) Zhu, X.; Malbon, C. L.; Yarkony, D. R.; An improved quasi-diabatic representation of the 1,2,3 1a coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates. J. Chem. Phys. 2016, 144, 124312 (8 pages).

(2) Zhu, X.; Yarkony, D. R.; On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol. J. Chem. Phys 2016, 144, 024105 (13 pages).

Yelick Katherine

1) David Ozog, Amir Kamil, Yili Zheng, Paul Hargrove, Jeff R. Hammond, Allen Malony, Wibe de Jong, Katherine Yelick, âA Hartree-Fock Application using UPC++ and the New DArray Library,â International Parallel and Distributed Processing Symposium (IPDPS), Chicago, IL, June 2016.

2) Penporn Koanantakool, Ariful Azad, Aydın Buluç, Dmitriy Morozovy, Sang-Yun Oh , Leonid Oliker, Katherine Yelick, âCommunication-Avoiding Parallel Sparse-Dense Matrix-Matrix Multiplication,â International Parallel and Distributed Processing Symposium (IPDPS), Chicago, IL, June 2016.

3) Evangelos Georganas, Aydın Buluç, Jarrod Chapman, Steven Hofmeyr, Chaitanya Aluru, Rob Egan, Leonid Oliker, Daniel Rokhsar, Katherine Yelick, âHiPMer: An extreme-scale de novo genome assembler,â International Conference for High Performance Computing, Networking, Storage and Analysis (âSupercomputingâ, SCâ15), Austin, Texas, November 2015.

4) K. Murthy and J. Mellor-Crummey, "A Compiler Transformation to Overlap Communication with Dependent Computation," 9th International Conference on Partitioned Global Address Space Programming Models (PGAS), 2015.

5) X Qian, K Sen, P Hargrove, C Iancu, âSReplay: Deterministic Sub-Group Replay for One-Sided Communication,â Proceedings of the 2016 International Conference on Supercomputing, June 1, 2016.

6) N Chaimov, A Malony, S Canon, C Iancu, KZ Ibrahim, J Srinivasan, âScaling Spark on HPC Systems,â Proceedings of the 25th ACM International Symposium on High-Performance Parallel and Distributed Computing, Pages 97-110; May 31, 2016.

7) W Lavrijsen, C Iancu, W de Jong, X Chen, K Schwan, âExploiting variability for energy optimization of parallel programs,â Proceedings of the Eleventh European Conference on Computer Systems, April 18, 2016.

8) X Qian, K Sen, P Hargrove, C Iancu, âOPR: deterministic group replay for one-sided communication,â Proceedings of the 21st ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming, Feb. 27, 2016.

9) H. Shan, Hongzhang, S. Williams, Y. Zheng and A. Kamil, and K. Yelick, âImplementing High-Performance Geometric Multigrid Solver with Naturally Grained Messages,â 2015 9th International Conference on Partitioned Global Address Space Programming Models (PGAS), page 38-46, 9/16/2015.

Yoon Mina

Tailoring Vacancies Far Beyond Intrinsic Levels Changes the Carrier Type in Monolayer MoSe2-x CrystalsVacancy induced anomalies in optical and electric properties of se-deficient MoSe2 monolayers beyond intrinsic levels, Mahjouri-Samani, Masoud; Liang, Liangbo; Oyedele, Akinola; Kim, Yong-Sung; tian, mengkun; Cross, Nicholas; Wang, Kai; Lin, Ming-Wei; Boulesbaa, Abdelaziz; Rouleau, Christopher; Puretzky, Alexander; Xiao, Kai; Yoon, Mina; Eres, Gyula; Duscher, Gerd; Sumpter, Bobby; Geohegan, David, Nano Lett. 16, 5213 (2016).

2. Kai Wang, Bing Huang, Mengkun Tian, Frank Ceballos, Ming-Wei Lin, Masoud Mahjouri-Samani, Abdelaziz Boulesbaa, Alexander A. Puretzky, Christopher M. Rouleau, Mina Yoon, Hui Zhao, Kai Xiao, Gerd Duscher, David B. Geohegan, Interlayer Coupling in Twisted WSe2/WS2 Bilayer Heterostructures Revealed by Optical Spectroscopy ACS Nano 10, 6612-6622 (2016).

3. Zhequan Yan, Liang Chen, Mina Yoon, and Satish Kumar, Phonon Transport at the Interfaces of Vertically Stacked Graphene and Hexagonal Boron Nitride Heterostructures, Nanoscale 8, 4037 (2016).

4. Wenmei Ming, Zhengfei Wang, Miao Zhou, Mina Yoon, and Feng Liu, Formation of Ideal Rashba States on Layered Semiconductor Surfaces Steered by Strain Engineering, Nano Lett. 16, 404 (2016).

5. Entropy Driven Structural Transition and Kinetic Trapping in Perovskite HC(NH2)2PbI3, Tianran Chen, Benjamin J. Foley, Changwon Park, Craig M. Brown, Leland W. Harriger, Jooseop Lee, Jacob Ruff, Mina Yoon, Joshua J. Choi, and Seung-Hun Lee (2016, Sci. Adv.).

6. Interplay between intercalated oxygen superstructures and monolayer h-BN on Cu(100), Chuanzu Ma, Jewook Park, Lei Lium Yong-Sung Kim, Mina Yoon, Arthur P. Baddorf, Gong Gu, An-Ping Li, Phys. Rev. B 94, 064106 (2016).

7. A strong electron-phonon coupling at the interface of monolayer MoS2 and metal substrates, Zhequan Yan, Liang Chen, Mina Yoon, and Satish Kumar (submitted to 2D Mat., 2016).

8. Strain-engineered optoelectronic properties of two-dimensional transition metal dichalcogenides lateral heterostructures, Jaekwang Lee, Jingsong Huang, Bobby Sumpter, Mina Yoon (2016, submitted to 2D Mat.).

9. Two-dimensional electrides predicted by global structure optimization, W. Ming, M. Yoon, M.-H. Du, F. Liu, K. Lee, and S. W. Kim (2016, submitted to JACS).

10. Surface magnetism of cobalt nanoislands controlled by atomic hydrogen, J. Park, C. Park, M. Yoon, and A.-P. Li (to be submitted to Nat. Mat., 2016).

Yu Hua-Gen

1. H.-G. Yu, H. Han and H. Guo, "Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface," J. Phys. Chem. A 120, 2185(2016).

2. H.L. Holmers-Ross, R.J. Valenti, H.-G. Yu, G.E. Hall, and W. D. Lawrance, "Rotational and angular distributions of NO products from NO-Rg (Rg=He, Ne, Ar) complex photodissociation," J. Chem. Phys. 144, 044309 (2016).

3. H.-G. Yu, "An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion," J. Chem. Phys. 145, 084109 (2016).

Zhan Chengyan

A. Bankura, B. Santra, R. A. DiStasio Jr., C. W. Swartz, M. L. Klein, and X. Wu, "A Systematic Study of Chloride Ion Solvation in Water Using van der Waals Inclusive Hybrid Density Functional Theory," Mol. Phys. 113, 2842 (2015).

B. Santra, R. A. DiStasio Jr., F. Martelli, and R. Car, "Local Structure Analysis in Ab Initio Liquid Water," Mol. Phys. 113, 2829 (2015).

Zhang Guoping

1. G. P. Zhang, Y. H. Bai, and Thomas F. George, {\it A new and simple model for magneto-optics uncovers an unexpected spin switching}, EPL {\bf 112}, 27001 (2015).

2. M. S. Si, D. Z. Yang, D. S. Xue and G. P. Zhang, {\it Femtosecond magnetism when the orbital angular momentum is quenched}, SPIN {\bf 5}, 1540009 (2015).

3. G. P. Zhang, Y. H. Bai, and Thomas F. George, {\it Ultrafast reduction of exchange splitting in ferromagnetic nickel}, Journal of Physics: Condensed Matter {\bf 27}, 236004 (2016).

4. G. P. Zhang, Y. H. Bai, and Thomas F. George, {\it Effects of electron correlation and band relaxation on laser-induced ultrafast demagnetization}, the 20th International Conference on Ultrafast Phenomena, (2016).

5. Kai Lv, H. P. Zhu, J. Peng, G. P. Zhang and X. S. Wu, {\it Electronic and magnetic properties of SrRuO3 with Ru-vacancy: First-principle calculations}, EPL {\bf 113}, 27001 (2016).

6. G. P. Zhang, T. Latta, Z. Babyak, Y. H. Bai, and T. F. George, {\it All-optical spin switching: A new frontier in femtomagnetism â A short review and a simple theory}, Modern Physics Letters B {\bf 30}, 16300052 (2016).

Zhang Shengbai

[1] Y. P. Chen, Y. E. Xie, S. Y. A. Yang, H. Pan, F. Zhang, M. L. Cohen, S. B. Zhang, âNanostructured Carbon Allotropes with Weyl-like Loops and Pointsâ, Nano Lett. 15, 6974 (2015).

[2] S. Lei, H. Wang, L. Huang, Y.-Y. Sun, and S. Zhang, âStacking Fault Enriching the Electronic and Transport Properties of Few-Layer Phosphorenes and Black Phosphorusâ, Nano Lett. 16, 1317 (2016).

[3] Y.-Y. Sun and S. Zhang, âKinetics stabilized doping: computational optimization of carbon-doped anatase TiO2 for visible-light driven water splittingâ, Phys. Chem. Chem. Phys. 18, 2776 (2016).

[4] N. Wang, Y. Sun, Y. Zhang, D. West, W. Duan, and S. Zhang, âStability investigations on the non-vdW-exfoliated surfaces of the topological insulator Bi2Te3: A first-principles studyâ, Phys. Rev. B 93, 115306 (2016).

[5] H. Wang, J. Bang, Y. Sun, L. Liang, D. West, V. Meunier, and S. Zhang, âThe role of collective motion in the ultrafast charge transfer in van der Waals heterostructuresâ, Nature Comm. 7, 11504 (2016).

[6] J. Bang, Y. Y. Sun, J.-H. Song, and S. B. Zhang, âCarrier-induced transient defect mechanism for non-radiative recombination in InGaN light-emitting devicesâ, Sci. Rep. 6, 24404 (2016).

[7] Y.Y. Sun and S. B. Zhang, âCommunication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphoreneâ, J. Chem. Phys. 145, 021102 (2016).

Zhang Yang

Li, X., Q. Zhang, Y. Zhang, B. Zheng, K. Wang, Y. Chen, T. J. Wallington, W.-J. Han, W. Shen, X.-Y. Zhang, and K.-B., He, 2015, Source Contributions of Urban PM2.5 in the BeijingâTianjinâHebei Region: Changes between 2006 and 2013 and Relative Impacts of Emissions and Meteorology, Atmospheric Environment, 163, Part A, 229-239, doi:10.1016/j.atmosenv.2015.10.048.

Zhang Zhenyu

1. W. Chen, C. G. Zeng, E. Kaxiras, Z. Y. Zhang, âDual role of Fe dopants in enhancing stability and charge transfer in ( Li0.8Fe0.2) OHFeSe superconductorsâ, Phys. Rev. B 93, 064517 (2016).

2. Y. N. Zhou, W. Chen, P. Cui, J. Zeng, Z. N. Lin, E. Kaxiras, Z. Y. Zhang, âEnhancing the hydrogen activation reactivity of non-precious metal substrates via confined catalysis underneath grapheneâ, Nano Lett. (accpeted)

3. F. Hiebel, B. Shong, W. Chen, R. J. Madix, E. Kaxiras, C. M. Friend, âSelf-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surfaceâ, Nat. Commun. (accepted)

Zheng Linjin

1. L. Comisso, D. Grasso and F. L. Waelbroeck, âPhase diagrams of forced magnetic reconnection in Taylor's model,â J. Plasma Phys. 81, 495810510 (2015).

2. D.R. Hatch, Told, D.; Jenko, F.; et al. Group Author(s): ASDEX Upgrade Team, âGyrokinetic study of ASDEX Upgrade inter-ELM pedestal profile evolution,â Nucl. Fusion 55, 063028 (2015).

3. R.D. Hazeltine, âPlasma anisotropy and the radial particle flux in a rippled tokamakâ, Phys. Plasmas 23, 062510 (2016).

4. W. Horton, C. Michoski, Y. Peysson,, and J. Decker âRF wave propagation and scattering in turbulent tokamak plasmas,â Radio Frequency Power in Plasma, AIP Conference Proceedings (Pinsker, RI ), 1689, 080009 (2015)

5. R. Fitzpatrick, âBraking of tearing mode rotation by ferromagnetic conducting walls in tokamaksâ, Phys. Plasmas 22, 092506 (2015).

6. M. Li, B. Breizman, L. J. Zheng, and E. Y. Chen, âContinuum absorption in the vicinity of the toroidicity-induced Alfvén gap", New Journal of Physics 17, 125001 (2015).

7. Keramidas Charidakos, F. Waelbroeck, and P. J. Morrison, âHamiltonian Five-Field Gyrofluid Model,â Phys. Plasmas 22, 112113 (11pp) (2015).

8. S. K. Litt, A. I. Smolyakov, E. Hassan and W. Horton: Ion thermal and dispersion effects in Farley Buneman Instabilities, Phys. Plasmas 22, 082112 (2015).

9. S. Murakami, K. Itoh, L. Zheng, J. W. Van Dam, A. Fukuyama, âSimulation Study of Toroidal Flow Generation of Minority Ions by Local ICRF Heating", J. Phys. Soc. Jpn. 84, 123501 (2015).

10. O. G. Onishchenko, O. A. Pokhotelov, W. Horton, E. Scullion, and V. Fedun, Large-scale Alfvén vortices, Phys. Plasmas 22, 122901 (2015); doi: 10.1063/1.4936978â¨

11. Z. Osmanov, S. Mahajan, G. Machebeli, and N. Chkheidze, âMillisecond newly born pulsars as efficient accelerators of electronsâ, Scientific Reports 5, Article number: 14443

12. M. J. Pueschel, B. J. Faber, J. Citrin, C. C. Hegna, P. W. Terry and D. R. Hatch, âStellarator Turbulence: Subdominant Eigenmodes and Quasilinear Modeling,â Phys. Rev. Lett. 116, 085001 (2016).

13. M. Kotschenreuther, S. Mahajan, P. M. Valanju, B. Covele, F. L. Waelbroeck, J. M. Canik and B. LaBombard, âTaming the Heat Flux Problem: Advanced Divertors Towards Fusion Power,â J. Fusion Energy 35, 27-30 (2016).

14. S. Murakami, K. Itoh, L. J. Zheng, J. W. Van Dam, P. Bonoli, J. E. Rice, C. L. Fiore, C. Gao, and A. Fukuyama, âStudy of toroidal flow generation by ion cyclotron range of frequency minority heating in the Alcator C-Mod plasma", Phys. of Plasmas 23, 012501 (2016).

15. S. Murakami, K. Itoh, L. Zheng, J.W. Van Dam, Atsushi, âSimulation Study of Toroidal Flow Generation of Minority Ions by Local ICRF Heatingâ, J. Phys. Soc. Jpn. 84, 123501 (2015).

16. D. R. Hatch, M. Kotschenreuther, S. Mahajan, P. Valanju, F. Jenko, D. Told, T. Görler, and S. Saarelma, âMicrotearing turbulence limiting the JET-ILW pedestal,â Nucl. Fusion, vol. 56, no. 10, p. 104003, (2016).

17. L. Zheng, W. Horton, H. Miura, T.H. Shi, H.Q. Wang, Nonneutralized charge effects on tokamak edge magnetohydrodynamic stability", Phys. Lett. A 380, 2654 (2016).

18. D. R. Hatch, D. Told, F. Jenko, H. Doerk, M. G. Dunne, E. Wolfrum, E. Viezzer, M. J. Pueschel, and the ASDEX-Upgrade team, âGyrokinetic study of ASDEX-Upgrade inter-ELM pedestal profile evolution,â Nuclear Fusion 55, 063028 (2015).

19. Meng Li, Boris N. Breizman, Linjin Zheng, âCanonical straight field line magnetic flux coordinates for tokamaksâ, Journal of Computational Physics 326, 334 (2016).

Zhou Mingxia

1. Zhou, M., Le, T., Huynh, L., Liu, B. "Effects of structure and size of Ni nanocatalysts on hydrogen selectivity via water-gas-shift reaction-A first- principles-based kinetic study", Catal. Today 2016 (article in press).

2. Zhou, M., Liu, B., âDFT Investigation on the Competition of the Water-Gas Shift Reaction Versus Methanation on Clean and Potassium-modified Nickel (111) Surfacesâ, CHEMCATCHEM 2015, 7, 3928-3935.

3. Liu, B., Zhou, M., Chan, M., Greely, J., âUnderstanding Polyol Decomposition on Bimetallic Pt-Mo Catalysts â A DFT Study of Glycerolâ, ACS Catal. 2015, 5, 4942-4950.

Zhu Ping

W.-L. Huang and P. Zhu, The locking and unlocking thresholds for tearing modes in a cylindrical tokamak, Phys. Plasmas 23, 032505 (2016).

Azam Hussain, Zhenling Zhao, Jinlin Xie, Ping Zhu, Wandong Liu, Ang Ti and EAST Team, Observations of compound sawteeth in ion cyclotron resonant heating plasma using ECE imaging on experimental advanced superconducting tokamak, Phys. Plasmas 23, 042504 (2016).

Zingale Michael

White Dwarf Mergers on Adaptive Meshes. I. Methodology and Code Verification Katz et al. 2016, ApJ, 819, 2, 94 http://adsabs.harvard.edu/abs/2016ApJ...819...94K Low Mach Number Modeling of Convection in Helium Shells on Sub-Chandrasekhar White Dwarfs II: Bulk Properties of Simple Models Jacobs et al. 2016, ApJ, 827, 1, 84 http://adsabs.harvard.edu/abs/2015arXiv150706696J

Zope Rajendra

Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna, L. Basurto, R. R. Zope, and T. Baruah., Chemical Physics 469, 1 (2016).

Zunger Alex

[1] Jun-Wei Luo, Gabriel Bester, and Alex Zunger "Super coupling between heavy-hole and light-hole states in nanostructures" Phys. Rev B 92, 165301 (2015)

[2] I. Sychugov, F. Pevere, Jun-Wei Luo, Alex Zunger , Jan Linnros âSingle-dot Absorption Spectroscopy and Theory of Silicon Nanocrystalâ, Phy. Rev.B. Rapid Communication 93, 161413 (2016).Â

[3] Benjamin G. Lee, Jun Wei Luo, Nathan R. Neale, Matthew C. Beard, Daniel Hiller Margit Zacharias, Alex Zunger, Pauls Stradins "Quasi-Direct Optical Transitions in Silicon Nano crystals exceeding the intensity of bulk transitions" Nano Letters 16, 1583- 1589Â(2016)

[4] Q. Liu, X. Zhang, L. B. Abdalla and A. Zunger, Transforming common III-V and II-VI semiconductor compounds into two-dimensional topological heterostructures: The case of CdTe/InSb superlattices Adv. Func. Mater. 26, (2016) 3259-3267.

[5] Xiuwen Zhang, Lijun Zhang, John D. Perkins, and Alex Zunger "Intrinsic transparent conductors without doping" Physical Review Letters.Â115, 176602 (2015)

[6] Jino Im,ÂGiancarlo Trimarchi,ÂKenneth Poeppelmeier,Âand Alex Zunger "Incomplete Peierls-like chain dimerization as a mechanism for intrinsic conductivity and optical transparency: A La-Cu-O-S phase with mixed-anion layers as a case study"ÂPhys. Rev B 92, 235139 (2015)

[7] J.M. Rondinelli, K.R. Poeppelmeier, and A. Zunger "Towards Designed Functionalities in Oxide-based Electronic Materials"ÂAPL Mater.Â3, 080702 (2015)

Zyla Piotr

C. Patrignani et al. (Particle Data Group), Chinese Physics C, 40, 100001 (2016)