NERSCPowering Scientific Discovery Since 1974

2012 Publications Resulting from the Use of NERSC Resources

On their Allocation Year 2013 ERCAP Request Forms Principal Investigators reported 1,925 refereed publications (published or in press) for the preceding 12 months, based on using, at least in part, NERSC resources.

Aldering | Greg

Scalzo et al., A Search for New Candidate Super-Chandrasekhar-mass Type Ia Supernovae in the Nearby Supernova Factory Data Set, The Astrophysical Roepke et al., Constraining Type Ia Supernova Models: SN 2011fe as a Test Case, The Astrophysical Journal

Wang et al., Evidence for Type Ia Supernova Diversity from Ultraviolet Observations with the Hubble Space Telescope, The Astrophysical Journal Fu et al., The Nature of Double-peaked [O III] Active Galactic Nuclei, The Astrophysical Journal

Thomas et al., Type Ia Supernova Carbon Footprints, The Astrophysical Mann, Gaidos, and Aldering, Ground-Based Submillimagnitude CCD Photometry of Bright Stars Using Snapshot Observations, Publications of the Astronomical Society of the Pacific Krisciunas et al., The Most Slowly Declining Type Ia Supernova 2001ay, The Astronomical Journal

Alhassid | Yoram

C.N. Gilbreth and Y. Alhassid, A new effective interaction for the two-component trapped Fermi gas: the BEC to BCS crossover, Phys. Rev. A 85, 033621 (2012).

A. Mukherjee and Y. Alhassid, Odd-particle systems in the shell model Monte Carlo: circumventing a sign problem, Phys. Rev. Lett. 109, 032503 (2012).

Y. Alhassid, K. Nesterov, and S. Schmidt, The coexistence of superconductivity and ferromagnetism in nano-scale metallic grains, Physica Scripta, accepted for publication (2012).

Alvarez-Thon | Luis

Andricioaei | Ioan

P. P. Jose and I. Andricioaei, Similarities between protein folding and granular jamming, Nature Communications (2012, accepted).

N. K. Preketes, J. D. Biggs, H. Ren, I. Andricioaei and S. Mukamel, Simulations of two-dimensional infrared and stimulated resonance Raman spectra of photoactive yellow protein, Chemical Physics, (2012, accepted)

A. Boughton, K. Nguyen, I. Andricioaei and Z. Chen, Interfacial Orientation and Secondary Structure Change in Tachyplesin I: Molecular Dynamics and Sum Frequency Generation Spectroscopy Studies, Langmuir 27, 14343-14351 (2011).

T. D. Lillian, M. Taranova, J. Wereszczynski, I. Andricioaei, and N. C. Perkins. A multiscale dynamic model of DNA supercoil relaxation by topoisomerase IB, Biophys. J., 100, 2016-2023 (2011).

A.C. Stelzer, A.T. Frank, J.D. Kratz, M. Swanson, M.J. Gonzales-Hernandez, I. Andricioaei, D.M. Markovitz and H.M. Al-Hashimi. Discovery of HIV-1 Inhibitors by Targeting an RNA Dynamic Ensemble. Nature Chem. Biol. 7, 553-559 (2011).

E. Nikolova, E. Kim, A. Wise, P. O'Brien, I. Andricioaei and H.M. Al-Hashim, Transient Hoogsteen Base-pairs in Canonical Duplex DNA, Nature, 470, 498-502 (2011).

A.T. Frank and I. Andricioaei, A Comparative Study on the Ability of Two Implicit-Solvent Lipid Models to Predict Transmembrane Helix Tilt Angles, J. Membrane Biol. 239, 57-62 (2011)

Annamalai | Hanna

Annamalai, H., 2011: Modeling the Monsoons in a Changing Climate In E. Carayannis (Ed.), Planet Earth 2011 - Global Warming Challenges and Opportunities for Policy and Practice, InTech, ISBN 978-953-307-733-8, doi:10.5772/24041. IPRC-803.

Pillai, P.A., and H. Annamalai, 2012: Moist Dynamics of Severe Monsoons over South Asia: Role of the Tropical SST. J. Atmos. Sci., 69, 97-115, doi:10.1175/JAS-D-11-056.1. IPRC-807.

Prasanna, V., and H. Annamalai, 2012: Moist dynamics of extended monsoon breaks over south Asia. J. Climate, 25 (11), 381034220022, doi:10.1175/JCLI-D-11-00459.1. IPRC-833.

Annamalai, H, J. Hafner, K.P. Sooraj and P.A. Pillai, 2011: Global warming shifts monsoon circulation,drying south Asia (Journal of Climate, revised)

Turner, A., and H. Annamalai, 2012: Climate change and the South Asian monsoon. Nature Climate Change, 2, 587-595, doi:10.1038/nclimate1495. IPRC-869.

Antypas | Katie

Arons | Jonathan

Kugland, N., Ryutov, D., Chang, P.-Y., Drake, R. P., Fiksel, G., Froula, D. H., Glenzer, S. H., Gregori, G., Grosskopf, M., Koenig, M., Kuramitsu, Y., Kuranz, C., Levy, M. C., Liang, E., Meinecke, J., Miniati, F., Morita, T., Pelka, A., Plechaty, C., Presura, R., Ravasio, A., Remington, B. A., Reville, B., Ross, J. S., Sakawa, Y., Spitkovsky, A., Takabe, H. and Park, H.-S. 2012, "Self-organized electromagnetic field structures in laser-produced counter-streaming plasmas," Nature Physics,

Gargate, L. & Spitkovsky, A. 2012, ``Ion acceleration in non-relativistic astrophysical shocks," ApJ, 744, 67

Sironi, L. & Spitkovsky, A. 2011, ``Acceleration of Particles at the Termination Shock of a Relativistic Striped Wind," ApJ, 741, 39

Riquelme, M. A., Quataert, E., Sharma, P. & Spitkovsky, A. 2012, ``Local Two-dimensional Particle- in-cell Simulations of the Collisionless Magnetorotational Instability," ApJ, 755, 50

Ross, J., Glenzer, S., ... Spitkovsky, A, et al. (31/33) 2012, ``Characterizing counter-streaming interpenetrating plasmas relevant to astrophysical collisionless shocks," Phys of Plasmas, 19,

Park, H.-S., Ryutov, D., Ross, J, Spitkovsky, A. et al (9/27) 2012 ``Studying astrophysical collisionless shocks with counterstreaming plasmas from high power lasers," High Energy Density Physics, 8, 38.

Li, J., Spitkovsky, A.} & Tchekhovskoy, A. 2012, ``Resistive Solutions for Pulsar Magnetospheres," ApJ, 746, 60

Li, J., Spitkovsky, A. & Tchekhovskoy, A. 2012, ``On the Spin-Down of Intermittent Pulsars," ApJ Lett., 746, L24

Asthagiri | Dilip

Weber, V., Asthagiri, D. Regularizing binding energy distributions and the hydration free energy of protein cytochrome C from all-atom simulations, (2012) Journal of Chemical Theory and Computation (2012), 8, 3409-3415.

Weber, V., Merchant, S., and Asthagiri, D. Communication: Regularizing binding energy distributions and thermodynamics of hydration. Application to water modeled with classical and ab initio simulations, (2011) Journal of Chemical Physics, 135 (18), art. no. 181101. [8th of 20 top downloaded articles in the month of November 2011.]

Dixit, P. D., Asthagiri, D. Separating the role of protein restraints and local metal-site interaction chemistry in the thermodynamics of a zinc finger protein, (2011) Biophysical Journal, 101, pp. 1459-

Dixit, P.D., Asthagiri, D. An elastic-network-based local molecular field analysis of zinc finger proteins (2011) Journal of Physical Chemistry B, 115 (22), pp. 7374-7382.

Babikov | Dmitri

M. Ivanov and D. Babikov, "On molecular origin of mass-independent fractionation of oxygen isotopes in the ozone forming recombination reaction", invited article to PNAS, submitted.

D. Shyshlov and D. Babikov, "Complexity and simplicity of OCT pulses shaped for controlling vibrational qubits", J. Chem. Phys., accepted.

E. Berrios, D. Shyshlov, L. Wang, M. Gruebele and D. Babikov, "High-fidelity transformations of the vibrational qubits in thiophosgene molecule", J. Chem. Phys. A, in press.

L. Wang and D. Babikov, "Feasibility of Shore algorithm implemented using the motional qubits of ion in a trap", J. Chem. Phys. 137, 64301 (2012).

M. Ayouz, I. Mikhaylov, D. Babikov, M. Raoult, S. Galtier, O. Dulieu and V. Kokoouline, "Potential energy and dipole moment surfaces of HCO- for the search of H- in the interstellar medium", J. Chem. Phys. 136, 224310 (2012).

M. Ivanov and D. Babikov, "Efficient quantum-classical method for computing thermal rate constant of recombination: Application to ozone formation", J. Chem. Phys. 136, 184304 (2012).

M. Ivanov and D. Babikov, "Forward-backward propagation in the mixed quantum-classical dynamics", Chem. Phys. Lett. 535, 173 (2012).

M. Ayouz and D. Babikov, "Improved potential energy surface of ozone constructed using the fitting by permutationally invariant monomial functions", invited article to the special issue on "Accurate potential energy surfaces and beyond: chemical reactivity, covalent bonding, long range interactions and spectroscopy", in Advances in Physical Chemistry, vol. 2012, 951371 (2012).

Baden | Scott

T. Nguyen, P. Cicotti, E. Bylaska, D. Quinlan, and S. B. Baden, "Bamboo: Translating mpi applications to a latency-tolerant, data-driven form," in Proceedings of the 2012 ACM/IEEE conference on Supercomputing (SC12), 2012.

Bai | Zhaojun

A. Tomas, C.-C. Chang, R. Scalettar and Z. Bai, Advancing large scale many-body QMC simulations on GPU accelerated multicore systems, in Proceedings of 26th IEEE International Parallel and Distributed Processing Symposium (IPDPS 2012).

A. Tomas, Z. Bai and V. Hernandez, Parallelization of the QR decomposition with pivoting via column cyclic distribution on multicore and GPU processors. The 10th International Meeting on High-Performance Computing for Computational Science (VECPAR 2012).

Bailey | David

1. J. L. Tilson, W. C. Ermler, R. J. Fowler, CI potential energy curves for three states of RuO2+, Chem. Phys. Lett. 516 (2011) 131-36.

2. Jacob Lidman, Daniel J. Quinlan, Chunhua Liao and Sally A. McKee, ROSE::FTTransform A Source-to- Source Translation Framework for Exascale Fault-Tolerance Research, Fault-Tolerance for HPC at Extreme Scale (FTXS 2012), Boston, June 25-28, 2012.

3. K. Madduri, K. Ibrahim, S. Williams, E. Im, S. Ethier, J. Shalf, L. Oliker, ?Gyrokinetic Toroidal Simulations on Leading Multi- and Manycore HPC Systems?, Supercomputing (SC), November 2011, Download File: sc11-gtc.pdf.

4. S. Williams, L. Oliker, J. Carter, J. Shalf, ?Extracting Ultra-Scale Lattice Boltzmann Performance via Hierarchical and Distributed Auto-Tuning?, Supercomputing (SC), November 2011, Download File: sc11-lbmhd.pdf.

5. K. Madduri, J. Su, S. Williams, L. Oliker, S. Ethier, K. Yelick, ?Optimization of Parallel Particle-to-Grid Interpolation on Leading Multicore Platforms?, Transactions on Parallel and Distributed Systems (TPDS), October 1, 2012.

6. Abhinav Sarge, Samuel Williams and David H. Bailey, "MPQC: Performance Analysis and Optimization," technical report, October 2012.

7. Ermler, W.C.; Tilson, J.L., Generally contracted valence-core/valence basis sets for use with relativistic effective core potentials and spin-orbit coupling operators. Comp. Theor. Chem. 2012 (accepted).

Bailey | David

David H. Bailey and Jonathan M. Borwein, "Exploratory experimentation and computation," Notices of the American Mathematical Society, vol. 58 (Nov 2011), pg. 1410-1419.

David H. Bailey and Jonathan M. Borwein, "High-precision numerical integration: Progress and challenges," Journal of Symbolic Computation, vol. 46 (2011), pg. 741-754.

David H. Bailey, Jonathan M. Borwein, Andrew Mattingly and Glenn Wightwick, "The computation of previously inaccessible digits of Pi^2 and Catalan's constant," Notices of the American Mathematical Society, to appear, 5 Jul 2011.

David H. Bailey and Jonathan M. Borwein, "Ancient Indian square roots: An exercise in forensic paleo- mathematics," American Mathematical Monthly, to appear, Nov 2011.

David H. Bailey, Roberto Barrio, and Jonathan M. Borwein, "High precision computation: Mathematical physics and dynamics," Applied Mathematics and Computation, vol. 218 (2012), pg. 10106-10121.

David H. Bailey and Jonathan M. Borwein, "Hand-to-hand combat with thousand-digit integrals," Journal of Computational Science, vol. 3 (2012), pg. 77-86.

Francisco J. Aragon Artacho, David H. Bailey, Jonathan M. Borwein and Peter B. Borwein, "Walking on real numbers," to appear, Mathematical Intelligencer, 23 Jul 2012.

Bailey | David

1. David H. Bailey, Orianna DeMasi and Juan Meza, "Feature selection and multi-class classification using a rule ensemble method," 25 May 2012, submitted to the 2012 ACM International Conference on Information and Knowledge Management (CIKM 2012), available at http://crd-legacy.lbl.gov/~dhbailey/dhbpapers/Ensemble-CIKM.pdf.

Balasubramanian | Krishnan

Thalappil Pradeep, Thumu. Udayabhaskararao, Yan Sun, Nirmal Goswami, Samir K. Pal, K. Balasubramanian, "Ag7Au6: A 13 atom alloy quantum cluster". Angewante Chemie., International Edition (2012) ?Hot Paper?, published on-line http://dx.doi.org/10.1002/anie.201107696

2 Xiang Li, Weijun Zheng, Angela Buonaugurio, Allyson Buytendyk, Kit Bowen, and Krishnan Balasubramanian, ?Photoelectron Spectroscopy of the Molecular Anions, ZrO-, HfO-, HfHO-, and HfO2H-, J. Chem. Phys. 136, 154306 (2012); http://dx.doi.org/10.1063/1.4704127

3 Y. Sun, K. Balasubramanian, T. Uday. B. Rao T. Pradeep, and, ?First principle studies of two luminescent molecular quantum clusters of silver, Ag7(H2MSA)7 and Ag8(H2MSA)8 based on experimental fluorescence spectra?, J. Phys. Chem. C,115 (42), pp 20380?20387, (2011) http://pubs.acs.org/doi/abs/10.1021/jp203545t

4 T. Simeon, K. Balasubramanian, and C. Welch, ?New Computational Insights into Interaction of Uranyl ion (UO2 2+ ) with Stone-Wales Defect Single-Walled Carbon nanotubes?, J. Phys Chem. C., 2012 (submitted)

5 M. Benavides, K. Balasubramanian, ?Binding of Plutonium to Human Serum Apotransferrin: Structural Insights and IR Spectra?, Chem. Phys. Lett. (2012) in press.

Balatsky | Alexander

(1) Spin-orbit density wave induced hidden topological order in URu2Si2, Tanmoy Das, Scientific Reports 2, 596 (August 2012).

(2) Electron-like Fermi surface and in-plane anisotropy due to chain states in YBa2Cu3O7-x superconductors, Tanmoy Das, Phys. Rev. B 86, 064527 (August 2012).

(3) Superconducting gap structure of the 115's revisited, F. Ronning, J.-X. Zhu, Tanmoy Das, M. J. Graf, R. C. Albers, H. Rhee, W. E. Pickett, J. Phys.: Condens. Matter 24, 294206 (July 2012).

(4) Visualizing electron pockets in cuprate superconductors, Tanmoy Das, R. S. Markiewicz, A. Bansil, A. V. Balatsky, Physical Review B 85, 224535 (June 2012).

(5) Testing the sign-changing superconducting gap in iron-based superconductors with quasiparticle interference and neutron scattering, Tanmoy Das, and A. V. Balatsky, J. Phys.: Cond. Mat. (First Track Comm.) 24, 182201 (May 2012).

(6) Pairing symmetries of several families of iron-based superconductors and some similarities with cuprates and heavy-fermions. Tanmoy Das, EPJ Web of Conferences 23, 00014 (March 2012).

(7) Spin-fluctuations and the peak-dip-hump feature in the photoemission spectrum of actinides, Tanmoy Das, J.-X. Zhu, and M. J. Graf, Physical Review Letters 108, 017001 (January 2012).

(8) Electronic fingerprints of DNA bases on graphene, T. Ahmed, S. Kilina, Tanmoy Das, J. Haraldsen, J.J. Rehr, A. V. Balatsky, Nano Letters 12, 927 (January 2012).

(9) Local suppression of the superfluid density of PuCoGa5 in the Swiss Cheese model, Tanmoy Das, J.-X. Zhu, M. J. Graf, Physical Review B 84, 134510 (October 2011).

(10) Modulated superconductivity due to vacancy and magnetic order in AyFe2-x/2Se2 [A=Cs, K, (Tl,Rb), (Tl,K)] iron-selenide superconductors, Tanmoy Das, A. V. Balatsky, Physical Review B 84, 115117 (September 2011).

Balbuena | Perla

1. Rafael Callejas-Tovar and Perla B. Balbuena, ?Effect of Metal Porosity on Oxygen Reduction Reaction Activity,? J. Phys. Chem. C, 116, 14414-14422, (2012).

2. A. Javier, Y-G Kim, J. H. Baricuatro, P. B. Balbuena, and M. P. Soriaga, ?Adsorption structure of benzoquinone on Pd(111) surfaces: A study by density functional theory,? Electrocatalysis, in press.

3. G. E. Ramirez-Caballero, J. M. Martinez de la Hoz, and P. B. Balbuena, ?p-n Junction at the Interface between Metallic Systems,? J. Phys. Chem. Lett.,3, 818-825, (2012).

4. P. B. Balbuena, R. Callejas-Tovar, P. Hirunsit, J. M. Mart?nez de la Hoz, Y. Ma, and G. E. Ram?rez-Caballero, ?Evolution of Pt and Pt-alloy catalytic surfaces under oxygen reduction reaction in acid medium,? Top. Catal., 55, 322-335, (2012).

5. Rafael Callejas-Tovar, Wenta Liao, Hilda Mera, and Perla B. Balbuena, ?Molecular dynamics simulations of surface oxidation on Pt and Pt/PtCo/Pt3Co nanoparticles supported over carbon,? J. Phys. Chem. C, 115, 23768-23777, (2011).

6. Yuguang Ma, Liliana Hernandez, Carlos Guadarrama Perez and Perla B. Balbuena, ?Ethanol Reforming on Co (0001) Surfaces: A Density Functional Theory Study,? J. Phys: Chem. A, 116, 1409-1416, (2012).

7. Julibeth M. Martinez de la Hoz and Perla B. Balbuena, ?Geometric and electronic confinement effects on catalysis,? J. Phys. Chem. C, 115, 21324-21333, (2011).

8. Rafael Callejas-Tovar and Perla B. Balbuena, ?Molecular dynamics simulations of surface oxide-water interactions on Pt(111) and Pt/PtCo/Pt3Co(111),? Phys. Chem. Chem. Phys.,13, 20461-20470, (2011).

9. Rafael Callejas-Tovar, Wenta Liao, Julibeth Martinez de la Hoz, and Perla B. Balbuena, ?Modeling oxidation of Pt-based alloy surfaces for fuel cell cathode electrocatalysts,? Catalysis Books Series, Royal Society of Chemistry, Royal Society of Chemistry, Catalysis Books Series, J. J. Spivey and M. Gupta, Eds., Vol. 24, 323-357, (2012).

10. Gustavo E. Ram?rez-Caballero and Perla B. Balbuena, ?Confinement-induced changes in magnetic behavior of a Ti monolayer on Pt,? Chem. Phys. Lett.., 507, 117-121, (2011).

11. Alnald C. Javier, Youn-Geun Kim, Joseph B. Soriaga, Perla B. Balbuena, and Manuel P. Soriaga, ?STM and DFT studies of anion adsorption at well-defined surfaces: Pd(111) in sulfuric acid solution? Phil. Sci. Lett.4, 18-23, (2011).

12. Rafael Callejas-Tovar, Wenta Liao, Julibeth Martinez de la Hoz, and Perla B. Balbuena, ?Molecular dynamics simulations of surface oxidation on Pt(1 1 1) and Pt/PtCo/Pt3Co(1 1 1)? J. Phys. Chem C.,115, 4104-4113, (2011).

13. Gustavo E. Ramirez-Caballero, Ashish Mathkari, and Perla B. Balbuena, ?Confinement-induced polymerization of ethylene,? J. Phys. Chem C.,115, 2134-2139,( 2011).

14. S. Sitthisa, T. Sooknoi, Y. Ma, P. B. Balbuena, and D. E. Resasco, ?Kinetics and mechanism of hydrogenation of furfuraldehyde on Cu/SiO2 catalysts,? J. of Catalysis, 277, 1-13, (2011).

Balbuena | Perla

1. M. Forti, P. B. Balbuena, and P. R. Alonso, ?Ab-initio studies on carburisation of Fe3Al based alloys,? Procedia Materials, in press.

2. Diego A. Gomez-Gualdron, Gilbert D. McKenzie, Juan F. J. Alvarado, and Perla B. Balbuena, ?Dynamic Evolution of Supported Metal Nanocatalyst/Carbon Structure during Single-Walled Carbon Nanotube Growth,? ACS Nano, 6, 720-735, (2012).

3. Diego A. Gomez-Gualdron, Juan C. Burgos, Jiamei Yu, and Perla B. Balbuena, ?Carbon nanotubes: Engineering biomedical applications,? in Nanoparticles in Translational Science and Medicine, Progress in Molecular Biology and .Translational Science, Burlington: Academic Press, Vol. 104, pp. 175-245, (2011).

4. Juan C. Burgos, Erick Jones, and Perla B. Balbuena, ?Effect of the metal-substrate interaction strength on the growth of single-walled carbon nanotubes,? J. Phys. Chem. C.,115, 7668-7675, (2011).

5. P. R. Alonso, P. H. Gargano, P.B. Bozzano, G.E. Ramirez-Caballero, P.B. Balbuena, and G. H. Rubiolo, ?Combined ab initio and experimental study of A2 + L21 coherent equilibria in the Fe-Al-X (X = Ti, Nb, V) systems,? Intermetallics, 19, 1157-1167, (2011).

6. Diego A. G?mez-Gualdr?n, Jin Zhao, and Perla B. Balbuena, ?Nanocatalyst structure as a template to define chirality of nascent single-wall carbon nanotubes,? J. Chem. Phys., 134, 014705, (2011).

Banda | Michael

S. Chourou, A. Sarje, X. Li, E. Chan and A. Hexemer. ?GISAXS simulation and analysis on GPU clusters.? March Meeting of the American Physical Society , Boston, MA (March 27, 2012).

A. Sarje, A. X.S. Li, S.T. Chourou, E.R. Chan, A. Hexemer, "Massively Parallel X-ray Scattering Simulations", SC12, Salt Lake City, Nov. 10-16, 2012. (to appear)

Bansil | Arun

1. S-Y Xu, M. Neupane, C. Liu, D. Zhang, A. Richardella, L. Andrew Wray, N. Alidoust, M. Leandersson, T. Balasubramanian, J. Sanchez-Barriga, O. Rader, G. Landolt, B. Slomski, J. H. Dil, J. Osterwalder, T-R Chang, H-T Jeng, H. Lin, A. Bansil, N. Samarth, and M. Z. Hasan, "Hedgehog spin texture and Berry's phase tuning in a magnetic topological insulator", Nature Physics doi:10.1038/nphys2351 (2012).

2. T. H. Hsieh, Hsin Lin, J. Liu, W. Duan, A. Bansil and Liang Fu: "Topological Crystalline Insulators in the SnTe Material Class", Nature Communications doi:10.1038/ncomms1969 (2012).

3. Ilija Zeljkovic, Zhijun Xu, Jinsheng Wen, Genda Gu, Robert S. Markiewicz, and Jennifer E. Hoffman, "Imaging the Impact of Single Oxygen Atoms on Superconducting Bi2+y Sr2-yCaCu2O8+x", Science 337, 320 (2012).

4. X. Liu, J. Liu, R. Qiao, Y. Yu, H. Li, L. Suo, Y-S Hu, Y-D Chuang, G. Shu, F. Chou, T-C Weng, D. Nordlund, D. Sokaras, Y. J. Wang, H. Lin, B. Barbiellini, A. Bansil, X. Song, Z. Liu, S. Yan, G. Liu, S. Qiao, T. J. Richardson, D. Prendergast, Z. Hussain, F. M. F. de Groot, Wanli Yang: "Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4: an in-depth study by soft x-ray and simulations", Journal of the American Chemical Society 134, 13708 (2012).

5. J.T. Okada, P.H.-L. Sit, Y. Watanabe, Y.J. Wang, B. Barbiellini, T. Ishikawa, M. Itou, Y. Sakurai, A. Bansil, R. Ishikawa, M. Hamaishi, T. Masaki, P.-F. Paradis, K. Kimura, T. Ishikawa, and S. Nanao, "Persistence of Covalent Bonding in Liquid Silicon Probed by Inelastic X-Ray Scattering", Physical Review Letters 108, 067402 (2012).

6. A. Antognini, P. Crivelli, T. Prokscha, K. S. Khaw, B. Barbiellini, L. Liszkay, K. Kirch, K. Kwuida, E. Morenzoni, F. M. Piegsa, Z. Salman, A. Suter, "Muonium emission into vacuum from mesoporous thin films at cryogenic temperatures", Physical Review Letters 108, 143401 (2012).

7. Tanmoy Das, R.S. Markiewicz, and A. Bansil, "Reconstructing the bulk Fermi surface and superconducting gap properties from neutron scattering experiments", Physical Review B 85, 064510

8. Susmita Basak, Tanmoy Das, Hsin Lin, M.Z. Hasan, R.S. Markiewicz, and A. Bansil, "Coexisting pseudogap, charge-transfer-gap, and Mott-gap energy scales in the resonant inelastic x-ray scattering spectra of electron-doped cuprate superconductors", Physical Review B 85, 075104 (2012).

9. W. Al-Sawai, B. Barbiellini, Y. Sakurai, M. Itou, P.E. Mijnarends, R.S. Markiewicz, S. Kaprzyk, S. Wakimoto, M. Fujita, S. Basak, H. Lin, Yung Jui Wang, S.W.H. Eijt, H. Schut, K. Yamada, and A. Bansil, "Bulk Fermi surface and momentum density in heavily doped La2−xSrxCuO4 using high- resolution Compton scattering and positron annihilation spectroscopies", Physical Review B 85, 115109

10. Madhab Neupane, C. Liu, Su-Yang Xu, Yung-Jui Wang, Ni Ni, J.M. Allred, L.A. Wray, N. Alidoust, Hsin Lin, R.S. Markiewicz, A. Bansil, R.J. Cava, and M.Z. Hasan, "Fermi- surface topology and low-lying electronic structure of the iron-based superconductor Ca10(Pt3As8)(Fe2As2)5", Physical Review B 85, 094510 (2012).

11. Yung Jui Wang, B. Barbiellini, Hsin Lin, Tanmoy Das, Susmita Basak, P.E. Mijnarends, S. Kaprzyk, R.S. Markiewicz, and A. Bansil, "Lindhard and RPA susceptibility computations in extended momentum space in electron-doped cuprates," Physical Review B 85, 224529 (2012).

Baron | Edward

D. Jack, P. H. Hauschildt, and E. Baron, Theoretical light curves of type Ia supernovae, A&A, (2011), 528, A141, 11pp.

P. H. Hauschildt, and E. Baron, A 3D radiative transfer framework: VIII. OpenCL implementation, A&A, (2011), 533, A127, 6pp.

D. Jack, P. H. Hauschildt, and E. Baron, Near-infrared light curves of type Ia supernovae, A&A, (2012), 538, A132, 5pp.

C. Inserra, E. Baron, and M. Turatto, Quantitative Photospheric Spectral Analysis of the Type IIP Supernova 2007od MNRAS, (2012), 422. 1178--1185

E. Baron, P. Hoeflich, K. Krisciunas, I. Dominguez, A. Khokhlov, M. Phillips, N. Suntzeff, and L. Wang,

A Physical Model for SN 2001ay, a normal, bright, extremely slow declining Type Ia supernova, ApJ, (2012) 753, 105, (10pp).

Bartels | Ludwig

Yeming Zhu, Jonathan Wyrick, Kamelia D Cohen, Katie Marie Magnone, Connor Holzke, Daniel Salib, Quan Ma, Dezheng Sun and Ludwig Bartels, Acetylene on Cu(111): imaging a molecular surface arrangement with a constantly rearranging tip, J. Phys.: Condens. Matter 24 (2012) 354005

Baruah | Tunna

1. T. Baruah, M. Olguin, R. R. Zope, Charge transfer excited state energies by perturbative delta self consistent field method, J. Chem. Phys. 137, 084316 (2012).

2. R. R. Zope, M. Olguin, and T. Baruah, Charge transfer excitations in cofacial fullerene-porphyrin complexes, J. Chem. Phys. 137, 084317 (2012).

Batchelor | Don

L.A. Berry, W. Elwasif, J.M. Reynolds-Barredo, D. Samaddar, R. Sanchez, D.E. Newman, "Event-based parareal: A data-flow based implementation of parareal," Journal of Computational Physics Volume 231, Issue 17, 1 July 2012, Pages 5945?5954

J.M. Reynolds-Barredoa, D. E. Newman, R. Sanchez, D. Samaddar, L.A. Berry, W.R. Elwasif, "Mechanisms for the convergence of time-parallelized, parareal turbulent plasma simulations," Journal of Computational Physics Volume 231, Issue 23, 1 October 2012, Pages 7851?786

S.E. Kruger, T.G. Jenkins, E.D. Held, J.J. Ramos, J. King, D.D. Schnack, and R.W. Harvey, accepted 24th IAEA Fusion Energy Conference, paper TH/P3-11

P. T. Bonoli, R. W. Harvey, C. E. Kessel, J. C. Wright, D. B. Batchelor, J. Chen, A. E. Hubbard, S. C. Jardin, R. R. Parker, and S. Shiraiwa, accepted 24th IAEA Fusion Energy Conference, paper TH/P6-11

S.C. Jardin, N. Ferraro, J. Breslau1, J. Chen, accepted 24th IAEA Fusion Energy Conference, paper TH/P3-4

Samaddar D. et al, 39th EPS Conference & 16th Int. Congress on Plasma Physics, Stockholm, Sweden (2012) P2.140

Samaddar D. et al, International Conference on Mathematical Modelling, Budapest, Hungary (2012)

Batista | Victor

75) J. Am. Chem. Soc., 133: 6922-6925 (2011) supporting information Covalent Attachment of a Rhenium CO2-Reduction Catalyst to Rutile TiO2 Chantelle L. Anfuso, Robert Snoeberger III, Allen M. Ricks, Weimin Liu, Dequan Xiao, Victor S. Batista and Tianquan Lian

76) J. Am. Chem. Soc., 133:9014-9022 (2011) supporting information Inverse Design and Synthesis of Acac-Coumarin Anchors for Robust TiO2 Sensitization, Dequan Xiao, Lauren A. Martini, Robert C. Snoeberger, Robert H. Crabtree, and Victor S. Batista.

80) J. Phys. Chem. Lett. 2:1931-1936 (2011). A Fluctuation-Induced Tunneling Model of Electrical Conductivity in Nanoporous TiO2 Thin Films, Steven J. Konezny, Christiaan Richter, Robert C. Snoeberger III, Alexander R. Parent, Gary W. Brudvig, Charles A. Schmuttenmaer, Victor S. Batista.

83) Inorg. Chem. 50:11938-11946 (2011) Thiocyanate Linkage Isomerism in a Ruthenium Polypyridyl Complex, [Ru(terpyridine)(4,4'-di tert-butyl-2,2'-bipyridine)SCN]SbF6, with Relevance to Dye Sensitized Solar Cells" Author(s): Brewster, Timothy; Ding, Wendu; Schley, Nathan; Hazari, Nilay; Batista, Victor; Crabtree, Robert

84) Proc. SPIE 8098, 809804, 2011 AC Conductivity of Nanoporous Metal-Oxide Photoanodes for Solar Energy Conversion, Steven J. Konezny, Diyar Talbayev, Ismail El Beggari, Charles A. Schmuttenmaer and Victor S. Batista.

86) J. Phys. Chem. Lett. 2: 2629-2633 (2011) Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II, Sijie Luo, Ivan Rivalta, Victor S. Batista and Donald G. Truhlar.

87) J. Chem. Theory Comput 8:24-35 (2012) The Kepler Predictor Corrector Algorithm: Dynamics of Particles with One-over-R Singular Potentials, Andreas Markmann, Frank Graziani, Victor S. Batista.

91) J. Am. Chem. Soc. accepted (2012) Interfacial Electron Transfer in Functionalized Polyoxotitanate Nanocrystals, Robert C. Snoeberger III, Karin J. Young, Jiji Tang, Laura J. Allen, Robert H. Crabtree, Gary W. Brudvig, Victor S. Batista, and Jason B. Benedict.

94) J. Chem. Phys. 116, 4892-4902 (2012)Bioinspired High-Potential Porphyrin Photoanodes, Gary F. Moore, Steven Konezny, Hee-eun Song, Rebecca L. Milot, James D. Blakemore, Minjoo L. Lee, Victor S. Batista, Charles A. Schmuttenmaer, Robert H. Crabtree and Gary W. Brudvig.

95) Dalton Trans. 41: 8098-8110 (2012)Synthesis and Computational Studies of Mg Complexes Supported by 2,2 Terpyridine Ligands, Louise M. Guard, Julio L. Palma, William P. Stratton, Laura J. Allen, Gary W. Brudvig, Robert H. Crabtree, Victor S. Batista and Nilay Hazari.

96) J. Phys. Chem. 116: 6349-6356 (2012) Supporting InformationReduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes, Steven J. Konezny, Mark D. Doherty, Oana R. Luca, Grigorii L. Soloveichik, Robert H. Crabtree and Victor S. Batista.

98) Curr. Opinion Chem. Biol. 16: 11-18 (2012) Oxomanganese complexes for natural and artificial photosynthesis, Ivan Rivalta, Gary W. Brudvig, Victor S. Batista.

Batista | Victor

79) Biochemistry 50: 6308-6311 (2011). S1 state model of the O2-evolving complex of Photosystem II, Sandra Luber, Ivan Rivalta, Y. Umena, K. Kawakami, Jian-Ren Shen, N. Kamiya, Doug Bruce, Gary Brudvig, Victor S. Batista.

78) Biochemistry 50:6312-6315 (2011). Structural/Functional Role of Chloride in Photosystem II, Ivan Rivalta, Muhamed Amin, Sandra Luber, Serguei Vassiliev, Ravi Pokhrel, Y. Umena, K. Kawakami, Jian-Ren Shen, Doug Bruce, Gary Brudvig, Marilyn Gunner, Victor S. Batista.

86) J. Phys. Chem. Lett. 2: 2629-2633 (2011) Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II, Sijie Luo, Ivan Rivalta, Victor S. Batista and Donald G. Truhlar.

96) J. Phys. Chem. 116: 6349-6356 (2012) Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes, Steven J. Konezny, Mark D. Doherty, Oana R. Luca, Grigorii L. Soloveichik, Robert H. Crabtree and Victor S. Batista.

98) Curr. Opinion Chem. Biol. 16: 11-18 (2012) Oxomanganese complexes for natural and artificial photosynthesis, Ivan Rivalta, Gary W. Brudvig, Victor S. Batista.

Bazavov | Alexei

A. Bazavov, H.-T. Ding, P. Petreczky, J. Phys. Conf. Series, accepted for publication

Bell | John

Weiqun Zhang, L. Howell, A. Almgren, A. Burrows, J. Dolence, J. Bell, "CASTRO: A New Compressible Astrophysical Solver. III. Multigroup Radiation Hydrodynamics", submitted for publication.

A. S. Almgren, J. B. Bell, M.J. Lijewski, Z. Lukic, E. Van Andel, "Nyx: A Massively Parallel AMR Code for Computational Cosmology" submitted for publication.

A. Nonaka, J. B. Bell, M. S. Day, C. Gilet, A. S. Almgren, and M. L. Minion, "A Deferred Correction Coupling Strategy for Low Mach Number Flow with Complex Chemistry", Combustion Theory and Modelling, to appear, 2012.

A. Nonaka, A. J. Aspden, M. Zingale, A. S. Almgren, J. B. Bell, and S. E. Woosley, "High-Resolution Simulations of Convection Preceding Ignition in Type Ia Supernovae Using Adaptive Mesh Refinement", Astrophysical Journal, 745, 73, 2012.

J. Nordhaus, T.D. Brandt, A. Burrows, A. Almgren, "The Hydrodynamic Origin of Neutron Star Kicks", Monthly Notices of the Royal Astronomical Society, 423, Issue 2, June 2012.

J. B. Bell, M. S. Day and M. J. Lijewski, "Simulation of Nitrogen Emissions in a Premixed Hydrogen Flame Stabilized on a Low Swirl Burner", Proceedings of the Combustion Institute, 2012.

A.S. Almgren, A.J. Aspden, J. B. Bell, and M. L. Minion, "On the Use of Higher-Order Projection Methods for Incompressible Turbulent Flow", SIAM J. Sci. Comput., to appear.

G. S. H. Pau, J. B. Bell, A. S. Almgren, K. M. Fagnan and M. J. Lijewski, "An Adaptive Mesh Refinement Algorithm for Compressible Two-Phase Flow In Porous Media", Computational Geosciences, 16, 577-592, 2012.

Bellan | Josette

Benedek | Roy

Benedek, R ; Thackeray, MM ; Low, J ; Bucko, T; Simulation of Aqueous Dissolution of Lithium Manganate Spinel from First Principles; JOURNAL OF PHYSICAL CHEMISTRY C Volume: 116 Issue: 6 Pages: 4050-4059 DOI: 10.1021/jp208793k

Berg | Bernd

1. B.A. Berg and Hao Wu, Finite volume corrections to the SU(3) deconfining temperature due to a confined exterior, POS (Lattice 2011) 183 [arXiv:1109.0599].

2. B.A. Berg and Hao Wu, Fortran code for SU(3) lattice gauge theory with and without MPI checkerboard parallelization, Comp. Phys. Comm. 183, 2145-2157 (2012).

Berg | Bernd

2. B.A. Berg and Hao Wu, Finite Volume Corrections to the SU(3) Deconfining temperature due to a confined Exterior, POS (Lattice 2011) 183 [arXiv:1109.0599].

4. B.A. Berg and Hao Wu, Fortran code for SU(3) lattice gauge theory with and without MPI checkerboard parallelization, Comp. Phys. Comm. 183, 2145-2157 (2012).

Berg | Larry

Berhanu | Workalemahu

Workalemahu M. Berhanu and U.H.E. Hansmann (2012) Structure and dynamics of amyloid-β segmental polymorphism, Plos ONE. 7(7): e41479.

Workalemahu M. Berhanu, Mohamed A. Ibrahim, Girinath Gopinathan-Pillai, Alexander Oliferenko, Levan Khelashvili, Farukh Jabeen, Bushra Mirza, Farzana Ansari, Ihsan-ul Haq, Said El-Feky, Alan R. Katritzky (2012) Chemical Similarity Analysis, Synthesis, and Bioassay of Antibacterial Cyclic Peptidomimetics. Beilstein Journal of Organic Chemistry. 8, 1146?1160.

Workalemahu M. Berhanu, G. G. Pillai,A. A. Oliferenko, A. R. Katritzky (2012) Quantitative Structure?Activity/Property Relationships: The Ubiquitous Links between Causes and Effect. ChemPlusChem, 77, 507-517

Workalemahu M. Berhanu  Artem E. Masunov (2012) Unique example of aggregates stabilized by main chain H-bond instead of the steric zipper: Molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants (NNFGAIL) segment of amylin aggregate. Journal of Molecular Modeling,

Workalemahu M. Berhanu  Artem E. Masunov (2012) Alternative packing modes as basis for amyloid polymorphismin five fragments. Peptide Science, 98: 131?144

Workalemahu M. Berhanu  Artem E. Masunov (2012) Control over aggregation stability and fast release for improving the insulin formulation: Molecular Dynamics study of the amyloid oligomer models. Journal of Molecular Modeling,

Workalemahu M. Berhanu  Artem E. Masunov (2011) Molecular dynamic simulation of Wild type and mutants of the polymorphic amyloid NNQNTF segments of elk prion: structural stability and thermodynamic of association. Biopolymers, 95,573-590

Workalemahu M. Berhanu  Artem E. Masunov (2011) Can Molecular Dynamics Simulations assist in design of specific inhibitors and imaging agents of amyloid aggregation? Structure, stability and free energy predictions for amyloid oligomers of VQIVYK, MVGGVV and LYQLEN. Journal of Molecular Modeling, 17, 2423-2442.

Workalemahu M. Berhanu, Ivan A. Mikhailov & Artem E. Masunov (2010) Are Density Functional Theory predictions of the Raman spectra accurate enough to distinguish conformational transitions during amyloid formation? Journal of Molecular Modeling, 16, 1093-1101.

Workalemahu M. Berhanu , Artem E. Masunov (2010) Natural polyphenols as inhibitors of amyloid aggregation. Molecular Dynamics study of GNNQQNY heptapeptide decamer. Biophysical Chemistry, 149, 12?21.

Bhattacharjee | Amitava

Turbulence and bias-induced flows in simple magnetized toroidal plasmas, B. Li, B. Rogers, P. Ricci, K. Gentle, and A. Bhattacharjee, Physical Review E 83, 056406 (2011).

Global Hall MHD simulations of magnetorotational instability in the Madison Plasma Couette Flow Experiment, F. Ebrahimi, B. Lefebvre, C. Forest, and A. Bhattacharjee, Physics of Plasmas 18, 062904 (2011)

Onset of fast reconnection in Hall magnetohydrodynamics initiated by the plasmoid instability, Y.-M. Huang, A. Bhattacharjee, and B. Sullivan, Physics of Plasmas 18, 072109 (2011)

Hall magnetohydrodynamic reconnection in the plasmoid unstable regime, S. D. Baalrud, A. Bhattacharjee, Y.-M. Huang, and K. Germaschewski, Physics of Plasmas 18, 092108 (2011)

Incorporating Kinetic Physics into a Two-Fluid Solar-Wind Model with Temperature Anisotropy and Low-Frequency Alfven-Wave Turbulence, B. Chandran, T. Dennis, E. Quataert, and S. Bale, The Astrophysical Journal 743, 197 (2011)

Chorus wave amplification: a free-electron laser in the Earth?s magnetosphere, A. R. Soto- Chavez, A. Bhattacharjee, and C.-S. Ng, Physics of Plasmas (Letters) 19, 010701 (2012)

Reduced magnetohydrodynamic theory of oblique plasmoid instabilities, S. Baalrud, A. Bhattacharjee, and Y.-M. Huang, Physics of Plasmas 19, 022101 (2012)

High-Lundquist-number scaling in three-dimensional simulations of Parker?s model of coronal heating, C.-S. Ng, L. Lin, and A. Bhattacharjee, The Astrophysical Journal 747, 109 (2012)

N. Bessho and A. Bhattacharjee, Fast magnetic reconnection and particle acceleration in relativistic low-density electron-positron plasmas without guide field, Astrophys. J., 750, 129 (2012)

Magnetic reconnection in high-energy-density laser-produced plasmas, W. Fox, A. Bhattacharjee, and K. Germaschewski, Physics of Plasmas 19, 056309 (2012)

Yi-Min Huang and A. Bhattacharjee, On the Distribution of Plasmoids In High-Lundquist-Number Magnetic Reconnection, submitted to Phys. Rev. Lett.

Boettiger | Carl

Carl Boettiger, Alan Hastings. (2012) Early Warning Signals and the Prosecutor?s Fallacy. in press at Proceedings of the Royal Society B.

Boman | Erik

S. Rajamanickam, E.G. Boman, M.A. Heroux, "ShyLU: A Hybrid-Hybrid Solver for Multicore Platforms", Proc. of IPDPS'12, pp. 631-643.

Bonoli | Paul

A. Bader, R. S. Granetz, R. R. Parker, P.T. Bonoli, I. H. Hutchinson, J. Sears, and S. J. Wukitch, ?Experimental measurements of ion cyclotron range of frequency minority-heated fast-ion distributions on Alcator C-Mod?, Nuclear Fusion, accepted for publication (Special Issue on Energetic Particles) (2012).

N. Bertelli, O. Maj, E. Poli, R. Harvey, J. C. Wright, P. T. Bonoli, C. K. Phillips, A. P. Smirnov, E. Valeo, and J. R. Wilson, "Paraxial WKB method applied to the lower hybrid wave propagation", accepted for publication in Physics of Plasmas (2012).

R. V. Budny, L. Berry, R. Bilato, P. Bonoli, M. Brambilla, R. J. Dumont, A. Fukuyama, R. Harvey, E. F. Jaeger, K. Indireshkumar, E. Lerche, D. McCune, C. K. Phillips, V. Vdovin, J. Wright and members of the ITPA-IOS, "Benchmarking ICRF full-wave solvers for ITER", Nuclear Fusion 52, 023023 (2012).

D. L. Green, L. A. Berry, G. Chen, P. M. Ryan, J. M. Canik, and E. F. Jaeger, "Predicting High Harmonic Ion Cyclotron Heating Efficiency in Tokamak Plasmas", Phys. Rev. Lett. 107, 145001 (2011).

H. Kohno, J. R. Myra, and D. A. D'Ippolito, "A finite element procedure for radio-frequency sheath-plasma interactions in the ion cyclotron range of frequencies", Computer Physics Communications 183, 2116 (2012).

H. Kohno, J. R. Myra, and D. A. D?Ippolito, "Numerical analysis of radio-frequency sheath-plasma interactions in the ion cyclotron range of frequencies", The Physics of Plasmas 19, 012508 (2012).

D. Milanesio and R. Maggiora, "ITER ICRF antenna analysis and optimization using the TOPICA code", Nuclear Fusion 50 025007 (2010).

N. Tsujii, M. Porkolab, P. T. Bonoli, Y. Lin, J. C. Wright, S. J. Wukitch, E. F. Jaeger, D. L. Green, and R. W. Harvey, "Measurements of ICRF Mode Converted Wave Intensity with Phase Contrast Imaging in Alcator C-Mod and Comparison with Full-Wave Simulations", accepted for publication in Physics of Plasmas (2012).

G. M. Wallace, I. C. Faust, O. Meneghini, R. R. Parker, S. Shiraiwa, S. G. Baek, P. T. Bonoli, A. E. Hubbard, J. W. Hughes, B. L. LaBombard, C. Lau, Y. Ma, M. L. Reinke, J. L. Terry, D. G. Whyte, J. C. Wright, S. J. Wukitch, R. W. Harvey, A. E. Schmidt, A. P. Smirnov, and J. R. Wilson, ?Lower hybrid current drive at high density in the multi-pass regime?, Physics of Plasmas 19, 062505 (2012).

Borodin | Oleg

Vatamanu, J.; Cao, L.; Borodin, O.; Bedrov, D.; Smith, G. D. On the Influence of Surface Topography on the Electric Double Layer Structure and Differential Capacitance of Graphite/Ionic Liquid Interfaces J. Phys. Chem. Lett. 2011, 2, 2267-2272.

Vatamanu, J.; Borodin, O.; Bedrov, D.; Smith, G. D. Molecular Dynamics Simulation Study of the Interfacial Structure and Differential Capacitance of Alkylimidazolium Bis(trifluoromethanesulfonyl)imide [Cnmim][TFSI] Ionic Liquids at Graphite Electrodes J Phys. Chem. C 2012, 116, 7940-7951.

Vatamanu, J.; Borodin, O.; Smith, G. D. Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF6 Electrolyte near Graphite Surface as a Function of Electrode Potential J. Phys. Chem. C 2012, 116, 1114-1121.

Borrill | Julian

Reichardt et al, "A measurement of secondary cosmic microwave background anisotropies with two years of South Pole Telescope observations", ApJ 755 (2012) 70 (arXiv:1111.0932)

Zahn et al, "Cosmic microwave background constraints on the duration and timing of reionization from the South Pole Telescope", ApJ 756 (2012) 65 (arXiv:1111.6386)

Reichardt et al, "Galaxy clusters discovered via the Sunyaev-Zel'dovich effect in the first 720 square degrees of the South Pole Telescope survey", Submitted to ApJ (arXiv:1203.5775)

Borrill | Julian

Planck Collaboration, "Planck intermediate results. I. Further validation of new Planck clusters with XMM-Newton" 2012 A&A 543, A102

Planck and AMI Collaborations, "Planck intermediate results. II. Comparison of Sunyaev-Zeldovich measurements from Planck and from the Arcminute Microkelvin Imager for 11 galaxy clusters" 2012 Submitted to A&A

Planck Collaboration, "Planck intermediate results. III. The relation between galaxy cluster mass and Sunyaev-Zeldovich signal" 2012 Accepted by A&A

Planck Collaboration, "Planck intermediate results. IV. The XMM-Newton validation programme for new Planck clusters" 2012 Accepted by A&A

Planck Collaboration, "Planck intermediate results. V. Pressure profiles of galaxy clusters from the Sunyaev-Zeldovich effect" 2012 Submitted to A&A

Planck Collaboration, "Planck intermediate results. VI: The dynamical structure of PLCKG214.6+37.0, a Planck discovered triple system of galaxy clusters" 2012 Submitted to A&A

Planck Collaboration, "Planck intermediate results. VII. Statistical properties of infrared and radio extragalactic sources from the Planck Early Release Compact Source Catalogue at frequencies between 100 and 857 GHz" 2012 Submitted to A&A

Planck Collaboration, "Planck intermediate results. VIII. Filaments between interacting clusters" 2012 Submitted to A&A

Planck Collaboration, "Planck intermediate results. IX. Detection of the Galactic haze with Planck" 2012 Submitted to A&A

Planck Collaboration, "Planck intermediate results. X. Physics of the hot gas in the Coma cluster" 2012 Submitted to A&A

Borrill | Julian

[1] A.S. Almgren, J.B. Bell, M.L. Lijewski, Z. Lukic, E. Van Andel, "Nyx: A Massively Parallel AMR Code for Computational Cosmology", Astrophysical Journal (submitted).

[2] J. Kwan, S. Bhattacharya, K. Heitmann, and S. Habib, "Cosmic Emulation: The Concentration-Mass Relation for wCDM Universes", Astrophysical Journal (submitted).

Bourg | Ian

Nielsen, L.C., Bourg, I.C., Sposito, G., Predicting CO2-water interfacial tension under pressure and temperature conditions of geologic CO2 storage, Geochimica et Cosmochimica Acta 81, 28-38 (2012).

Kwon, K.D., Refson, K., Sposito, G., Understanding the trends in transition metal sorption by vacancy sites in birnessite, Geochimica et Cosmochimica Acta, in press.

Bowen | Benjamin

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 the Bo ̈otes 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 Tele- scope 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

S. Croft, G. C. Bower, and D. Whysong, ?The Allen Telescope Array Pi GHz Sky Survey III: The ELAIS-N1, Coma, and Lockman Hole Fields,? ApJ , submitted, 2012

P. K. G. Williams, G. C. Bower, S. Croft, G. K. Keating, C. J. Law, and M. C. H. Wright, ?ASGARD: A LARGE SURVEY FOR SLOW GALAC- TIC RADIO TRANSIENTS. I. OVERVIEW AND FIRST RESULTS,? ApJ , submitted, 2012

Brennan | Dylan

D.P. Brennan, C.C. Kim and R.J. La Haye, "Energetic Particle Effects on n=1 Resistive MHD Instabilities in a DIII-D Hybrid Discharge," Nucl. Fusion 52, 033004 (2012).

R.J. La Haye, R.J. Buttery, S.P. Gerhardt, S.A. Sabbagh, and D.P. Brennan "Aspect ratio effects on neoclassical tearing modes from comparison between DIII-D and NSTX," Phys. Plasmas 19, 062506 (2012)

Broadbelt | Linda

Mayes, H. B.; Broadbelt, L. J. "Unraveling the Reactions that Unravel Cellulose" J. Phys. Chem. A 2012, 116, 7098-7106.

Ryan, P., Konstantinov, I., Snurr, R.Q., and Broadbelt, L.J., "DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks," J. Cat., 2012, 286, 95-102.

Brown | Virginia

Cameron-Smith | Philip

Arlene M. Fiore, Vaishali Naik, Dominick V. Spracklen, Allison Steiner, Nadine Unger, Michael Prather, Dan Bergmann, Philip J. Cameron-Smith, Irene Cionni, William J. Collins, Stig Dalsoren, Veronika Eyring, Gerd A. Folberth, Paul Ginoux, Larry W. Horowitz, Beatrice Josse, Jean-Francois Lamarque, Ian A. MacKenzie, Tatsuya Nagashima, Fiona M. O'Connor, Mattia Righi, Steven Rumbold, Drew T. Shindell, Ragnhild B. Skeie, Kengo Sudo, Sophie Szopa, Toshihiko Takemura, Guang Zeng, "Global Air Quality and Climate", Chemical Society Reviews, DOI: 10.1039/C2CS35095E, 2012. http://pubs.rsc.org/en/Content/ArticleLanding/2012/CS/C2CS35095E

Car | Roberto

L. Kong, X. Wu and R. Car, Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice, to appear on Phys Rev B (2012)

A. Tkatchenko, RA DiStasio, R. Car, M. Scheffler, Accurate and Efficient Method for Many-Body van der Waals Interactions, Phys Rev Lett. 108, 236402 (2012)

D. Flammini, A. Pietropaolo, R. Senesi, C. Andreani, F. McBride, A. Hodgson, MA Adams, L. Lin, R. Car, Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data, J. Chem Phys. 136, 024504 (2012)

L. Lin, JA Morrone, R. Car, Correlated Tunneling in Hydrogen Bonds, J. Stat. Phys, 145, 365 (2011)

Cassak | Paul

1) M. T. Beidler and P. A. Cassak, "A Model for Incomplete Reconnection in Sawtooth Crashes," Phys. Rev. Lett., 107, 255002 (2011).

2) L. S. Shepherd and P. A. Cassak, "Guide Field Dependence of 3D X-line Spreading During Collisionless Magnetic Reconnection," in press (doi:10.1029/2012JA017867)

Cessi | Paola

Wolfe, C.L., and P. Cessi, 2011: The adiabatic pole-to-pole overturning circulation. Journal of Physical Oceanography, 41(9), 1795-1810.

Chakrabarti | Sukanya

Chakrabarti 2012, http://arxiv.org/abs/1112.1416, ApJ, in press (featured in AAS 2012 press conference)

Chan | Yuen-Dat

"Determining the Drift Time of Charge Carriers in P-Type Point-Contact HPGe Detectors", R.D. Martin and the MAJPRANA Collaboration, Nucl. Instrum. Meth. A 678 (2012) 98.

"The Majorana Experiment", V. E. Guiseppe and the MAJORANA Collaboration, Nuclear Physics B (Proceedings Supplements) 217 (2011), pp. 44-46

Chan | Garnet

Mark Watson and Garnet Kin-Lic Chan, in press, J. Chem. Theory and Computation, "Excited states of butadiene to chemical accuracy" (2012)

Chan | Yuen-Dat

"Combined Analysis of all Three Phases of Solar Neutrino Data from the Sudbury Neutrino Observatory" The SNO Collaboration Submitted to Phys. Rev. C for publication

"Measurement of the νe and Total 8B Solar Neutrino Fluxes with the Sudbury Neutrino Observatory Phase-III Data Set" The SNO Collaboration Submitted to Phys. Rev. C for publication

Chang | Choong-Seock

S. Koh , C. S. Chang , S. Ku , J. E. Menard , H. Weitzner, W. Choe, Phys. Plasmas 19, 072505 (2012)

S. Ku, J. Abiteboul, P.H. Diamond, G. Dif-Pradalier, J.M. Kwon, Y. Sarazin, T.S. Hahm, X. Garbet, C.S. Chang, G. Latu, E.S. Yoon, Ph. Ghendrih, S. Yi, A. Strugarek, W. Solomon1 and V. Grandgirard, ?Physics of intrinsic rotation in flux-driven ITG turbulence,? Nucl. Fusion 52 063013 (2012)

G. Dif-Pradalier, J. Gunn, G. Ciraolo, C.S. Chang, G. Chiavassa, P. Diamond, N. Fedorczak, Ph. Ghendrih, L. Isoardi, M. Kocan, S. Kud, E. Serre, P. Tamain , Tore Supra Team, ?The Mistral base case to validate kinetic and fluid turbulence transport codes of the edge and SOL plasmas,? Journal of Nuclear Materials 415 (2011) S597?S600

S. M. Kaye, R. Maingi, D. Battaglia, R.E. Bell, C.S. Chang, J. Hosea, H. Kugel, B.P. LeBlanc, H. Meyer, G.Y. Park, and J.R. Wilson, "L-H threshold studies in NSTX," Nucl. Fusion 51, 113109 (2011)

Chelikowsky | James

Title: Real-space pseudopotential calculations for graphene dots embedded in hexagonal boron nitride Author(s): Huang, ZhaoHui; Chelikowsky, James R. Source: SOLID STATE COMMUNICATIONS Volume: 152 Issue: 14 Pages: 1191-1193 DOI: 10.1016/j.ssc.2012.04.068

Title: Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space Author(s): Moussa, Jonathan E.; Schultz, Peter A.; Chelikowsky, James R. Source: JOURNAL OF CHEMICAL PHYSICS Volume: 136 Issue: 20 Article Number: 204117 DOI: 10.1063/1.4722993

Title: Theoretical Design of a Shallow Donor in Diamond by Lithium-Nitrogen Codoping Author(s): Moussa, Jonathan E.; Marom, Noa; Sai, Na; et al. Source: PHYSICAL REVIEW LETTERS Volume: 108 Issue: 22 Article Number: 226404 DOI: 10.1103/PhysRevLett.108.226404

Title: Multidimensional nanoscale materials from fused quantum dots Author(s): Tortajada, Luis; Besteiro, Lucas V.; Tiago, Murilo L.; et al. Source: PHYSICAL REVIEW B Volume: 84 Issue: 20 Article Number: 205326 DOI: 10.1103/PhysRevB.84.205326

Title: An effective one-particle theory for formation energies in doping Si nanostructures Author(s): Chan, Tzu-Liang; Zhang, S. B.; Chelikowsky, James R. Source: APPLIED PHYSICS LETTERS Volume: 98 Issue: 13 Article Number: 133116 DOI: 10.1063/1.3571552

Title: Magnetic properties of Fe/Cu Codoped ZnO nanocrystals Author(s): R. Viswanatha, D. Naveh, J.R. Chelikowsky, L. Kronik, and D.D. Sarma Source: J. Phys. Chem. Lett. 3, 2009 (2012).

Title: Mechanical and electronic properties of strained Ge nanowires using ab initio real-space pseudopotentials Author(s): A. J. Lee, M. Kim, C. Lena and J.R. Chelikowsky Source: Physical Review B, 86, 115331 (2012).

Title: Understanding the interface dipole of copper phthalocyanine (CuPc)/C60: theory and experiment Authors: N. Sai, R. Gearba, J.R. Tritsch, W.-I. Chan, A. Dolocan, J.R. Chelikowsky, K.Leung, and X. Zhu Source: J. Phys. Chem. Lett. 3, 2173 (2012).

Chelikowsky | James

Title: Reliability of Hybrid Functionals in Predicting Band Gaps Author(s): Jain, Manish; Chelikowsky, James R.; Louie, Steven G. Source: PHYSICAL REVIEW LETTERSVolume: 107 Issue: 21 Article Number: 216806 DOI: 10.1103/PhysRevLett.107.216806 Published: NOV 18 2011

Title: Electronic structure of copper phthalocyanine from G(0)W(0) calculations Author(s): Marom, Noa; Ren, Xinguo; Moussa, Jonathan E.; et al. Source: PHYSICAL REVIEW BVolume: 84 Issue: 19 Article Number: 195143 DOI: 10.1103/PhysRevB.84.195143 Published: NOV 28 2011

Title: Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory Author(s): Marom, Noa; Moussa, Jonathan E.; Ren, Xinguo; et al. Source: PHYSICAL REVIEW BVolume: 84 Issue: 24 Article Number: 245115 DOI: 10.1103/PhysRevB.84.245115 Published: DEC 13 2011

Title: Simulating liquid and amorphous silicon dioxide using real-space pseudopotentials Author(s): Kim, Minjung; Khoo, K. H.; Chelikowsky, James R. Source: PHYSICAL REVIEW BVolume: 86 Issue: 5 Article Number: 054104 DOI: 10.1103/PhysRevB.86.054104 Published: AUG 2 2012

Title: Structure Selection Based on High Vertical Electron Affinity for TiO2 Clusters Author(s): Marom, Noa; Kim, Minjung; Chelikowsky, James R. Source: PHYSICAL REVIEW LETTERSVolume: 108 Issue: 10 Article Number: 106801 DOI: 10.1103/PhysRevLett.108.106801 Published: MAR 5 2012

Title: A spectrum slicing method for the Kohn-Sham problem Author(s): Schofield, Grady; Chelikowsky, James R.; Saad, Yousef Source: COMPUTER PHYSICS COMMUNICATIONSVolume: 183 Issue: 3 Pages: 497-505 DOI: 10.1016/j.cpc.2011.11.005 Published: MAR 2012

Title: Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia Author(s): Jain, Manish; Chelikowsky, James R.; Louie, Steven G. Source: PHYSICAL REVIEW LETTERSVolume: 107 Issue: 21 Article Number: 216803 DOI: 10.1103/PhysRevLett.107.216803 Published: NOV 16 2011

Title: Hybrid density functional study of oligothiophene/ZnO interface for photovoltaics Author(s): Sai, Na; Leung, Kevin; Chelikowsky, James R. Source: PHYSICAL REVIEW BVolume: 83 Issue: 12 Article Number: 121309 DOI: 10.1103/PhysRevB.83.121309 Published: MAR 21 2011

Title: Magnetic properties of Fe/Cu Codoped ZnO nanocrystals Author(s): R. Viswanatha, D. Naveh, J.R. Chelikowsky, L. Kronik, and D.D. Sarma Source: J. Phys. Chem. Lett. 3, 2009 (2012).

Chen | Yang

W. Wan, S. E. Parker, Y. Chen, Z. Yan, R. J. Groebner, P. B. Snyder, Global Gyrokinetic Simulation of Tokamak Edge Pedestal Instabilities, submitted to Phys. Rev. Lett. (2012).

- E. Wang, X. Xu, J. Candy, R.J. Groebner, P.B. Snyder, Y. Chen, S.E. Parker, W. Wan, Gaimin Lu and J.Q. Dong, Linear gyrokinetic analysis of a DIII-D H-mode pedestal near ideal ballooning threshold, Nucl. Fusion (in press).

J. Cheng, S.E. Parker, Y. Chen and D. Uzdensky, A second-order semi-implicit delta-f method for hybrid simulation, submitted to J. Comp. Phys.

Y. Chen, T. Munsat, S.E. Parker et. al. Gyrokinetic simulations of Reverse Shear Alfven Eigenmodes in DIII-D plasmas, submitted to Physics of Plasmas.

Chen | Shentan

1. O?Hagan, Molly; Ho, Ming-Hsun; Yang, Jenny Y.; Appel, Aaron M.; Rakowski DuBois, Marry; Raugei, Simone; Shaw,Wendy J. DuBois, Daniel L.; Bullock, R. Morris Proton Delivery and Removal in [Ni(PR2NR?2)2]2+ Hydrogen Production and Oxidation Catalysts J. Am. Chem. Soc. Accepted

2. Lense, Sheri; Ho, Ming-Hsun; Chen, Shentan; Jain, Avijita; Raugei, Simone; Linehan, John C.; Roberts, John A. S.; Appel, Aaron M.; Shaw,Wendy J. Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base Organometallics, Article ASAP DOI: 10.1021/om300409y

3. Raugei, Simone; Chen, Shentan; Ho, Ming-Hsun; Ginovska-Pangovska, Bojana; Rousseau, Roger J.; Dupuis, Michel; DuBois, Daniel L.; Bullock, R. Morris The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes Chem. Eur. J. 2012, 18, 6493. (Highlighted on journal cover)

4. Liu, Tianbiao; Chen, Shentan; O?Hagan, Molly J.; Rakowski DuBois, Mary; Bullock, R. Morris; DuBois, Daniel L. Synthesis, Characterization, and Reactivity of Fe Complexes Containing Cyclic Diazadiphosphine Ligands: The Role of the Pendant Base in Heterolytic Cleavage of H2 J. Am. Chem. Soc. 2012, 134, 6257.

5. Wiedner, Eric s.; Yang, Jenny Y.; Chen, Shentan; Raugei, Simone; Dougherty, William G.; Kassel, W. Scott; Helm, Monte L.; Bullock, R. Morris; DuBois, M. Rakowski; DuBois, Daniel L. Stabilization of Nickel Complexes with Ni0???H?N Bonding Interactions Using Sterically Demanding Cyclic Diphosphine Ligands. Organometallics 2012, 31, 144.

6. Chen, Shentan; Rousseau, Roger; Raugei, Simone; Dupuis, Michel; DuBois, Daniel L.; Bullock, R. Morris Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations. Organometallics 2011, 30, 6108.

7. Mock, Michael T.; Chen, Shentan; Rousseau, Roger; Dougherty, William G.; Kassel, W. Scott; DuBois, Dianel L.; Bullock, R. Morris A Rare Terminal Dinitrogen Complex of Chromium Chem. Commun. 2011, 47, 12212.

8. O?Hagan, Molly; Shaw, Wendy; Raugei, Simone; Chen, Shentan; Yang, Jenny Y.; Kilgore, Uriah J.; DuBois, Daniel L.; Bullock, R. Morris Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Hydrogen Oxidation. J. Am. Chem. Soc. 2011, 133, 14301. (Highlighted on journal cover)

9. Dupuis, Michel; Chen, Shentan; Raugei, Simone; DuBois, Daniel L.; Bullock, R. Morris Comment on "New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation" (J. Phys, Chem. A 2010, 114, 11861-11867).

J. Phys. Chem. A 2011, 115, 4861.

Chen | Liu

Verification and validation of linear gyrokinetic simulation of Alfven eigenmodes in the DIII-D tokamak, D. A. Spong, E. M. Bass, W. Deng, W. W. Heidbrink, Z. Lin, B. Tobias, M. A. Van Zeeland, M. E. Austin, C. W. Domier, N. C. Luhmann, Jr., Phys. Plasmas 19, 082511 (2012).

Linear properties of reversed shear Alfven eigenmodes in DIII-D tokamak, W. Deng, Z. Lin, I. Holod, Z. Wang, Y. Xiao, and H. Zhang, Nuclear Fusion 52, 043006 (2012).

Validation of ETG Turbulence in the Columbia Linear Machine, X. R. Fu, W. Horton, Y. Xiao, Z. Lin, A. K. Sen, and V. Sokolov, Phys. Plasmas 19, 032303 (2012).

Global Gyrokinetic Particle Simulation of Toroidal Alfven Eigenmodes Excited by Antenna and Fast Ions, Wenlu Zhang, Ihor Holod, Zhihong Lin, and Yong Xiao, Phys. Plasmas 19, 022507 (2012).

Turbulent Transport of Toroidal Angular Momentum in Fusion Plasmas, I. Holod, Z. Lin, and Y. Xiao, Phys. Plasmas 19, 012314 (2012).

Gyrokinetic simulation model for kinetic magnetohydrodynamic processes in magnetized plasmas, W. Deng, Z. Lin, and I. Holod, Nuclear Fusion 52, 023005 (2012).

Convective motion in collisionless trapped electron mode turbulence, Yong Xiao and Zhihong Lin, Phys. Plasmas 18, 110703 (2011).

Chen | Guangshan

Chen G.-S., M. Notaro, Z. Liu, Y. Liu (2012). Simulated local and Remote Biophysical effects of Afforestation over Southeast United States in Boreal Summer. Journal of climate, 25, 4511-4522, published. CCR #1075.

Cheng | Hai-Ping

1. Plane-wave transport method for low-symmetry lattices and its application, Srivastava, Manoj K; Wang, Yan; Zhang, X.-G.; Nicholson, D.M.C.; and Cheng, Hai-Ping, Phys Rev B86, 07513(2012).

2. Adsorption of tris(8-hydroxyquinoline)aluminum molecules on cobalt surfaces Wang, Yun-Peng; Han, Xiu-Feng; Wu, Yu-Ning; and Cheng, Hai-Ping, Phys Rev B85, 144430 (2012)

3. Density functional study of gold and iron clusters on perfect and defected graphene Srivastava, Manoj K.; Wang, Yan; Kemper, A. F.; Cheng, Hai-Ping. Phys Rev B85,165444 (2012)

4. Adsorption of small molecules on silver clusters, Wu, Yu-Ning; Schmidt, Martin; Leygnier, Jerome; Cheng, Hai-Ping et al. J. Chem. Phys. 136, 024314 (2012).

5. OPAL: A Multiscale Multicenter Simulation Package Based on MPI-2 Protocol, Cao, Chao; Chen, Yun-wen; Wu, Yuning; et al; Cheng Hai-Ping Intl. J. Quant. Chem. 11, 4020 (DEC 2011)

6. Charge Transport in a Quantum Dot Supercrystal, Chu, Iek-Heng; Radulaski, Marina; Vukmirovic, Nenad; Cheng, Hai-Ping and Wang, LW, J. Phys. Chem. C115, 21409 (NOV 3 2011)

7. Water thin film-silica interaction on alpha-quartz (0001) surfaces, Chen, Yun-Wen; Chu, Iek-Heng; Wang, Yan; Cheng, Hai-Ping, Phys Rev B84,155444 (Oct. 2011)

Cheung | Margaret

G. Su, A. Czader, D. Homouz, G. Bernardes, S. Mateen, M.S.Cheung, "Multiscale simulation on a light-harvesting molecular triad", J. Phys. Chem. B. 116, 8460???8473 (2012).

Choi | YongMan

1. K. Kuttiyiel, K. Sasaki, Y. Choi, D. Su, P. Liu, and R. R. Adzic, Bimetallic IrNi core platinum monolayer shell electrocatalysts for the oxygen reduction reaction, Energy & Environmental Science, 5, 5297 (2012).

2. M. Liu, Y. Choi, L. Yang, K. Blinn, P. Liu, and M. Liu, Direct octane fuel cells: A promising power for transportation, Nano Energy, 1, 448 (2012).

3. K. Gong, Y. Choi, M. B. Vukmirovic, P. Liu, C. Ma, D. Su, R. R. Adzic, Tetrahedral Palladium Nanocrystals: A New Support for Platinum Monolayer Electrocatalysts with High Activity and Stability in the Oxygen Reduction Reaction, Zeitschrift für Physikalische Chemie, (invited) in press.

4. J. M. R Muir, Y. Choi, H. Idriss, Computational study of ethanol adsorption and reaction over a rutile TiO2 (110) surface, Phys. Chem. Chem. Phys., Published online.

5. K. Sasaki, H. Naohara, Y. Choi, Y. Cai, W.-F. Chen, P. Liu, R. R. Adzic, Highly Durable Pt Monolayer on PdAu Nanoparticle Electrocatalysts for the Oxygen Reduction Reaction, Nature Communications, in press.

Chou | Mei-Yin

"Phase Diagram of Graphene Nanoribbons and Band-Gap Bifurcation of Dirac Fermions under Quantum Confinement," Y. Y. Sun, W. Y. Ruan, X. Gao, J. Bang, Y. H. Kim, K. Lee, D. West, X. Liu, T.-L. Chan, M. Y. Chou, and S. B. Zhang, Phys. Rev. B 85, 195464/1-5 (2012).

"Fractal Landau-Level Spectra in Twisted Bilayer Graphene," Z. F. Wang, F. Liu, and M. Y. Chou, Nano Lett. 12, 3833- 3838 (2012).

"Optical Phonon Anomaly in Bilayer Graphene with Ultrahigh Carrier Densities," J.-A. Yan, K. Varga, and M. Y. Chou, Phys. Rev. B 86, 035409/1-5 (2012).

"Hydrogen Interaction with the Al Surface Promoted by Subsurface Alloying with Transition Metals," F. Zhang, Y. Wang, and M. Y. Chou, J. Phys. Chem. C 116, 18663-18668 (2012).

"Diffusion of Si and C Atoms on and between Graphene Layers," L. Xian and M. Y. Chou, J. Phys. D (in press).

Choudhary | Alok

1. Arifa Nisar, Wei-keng Liao, and Alok Choudhary. Delegation-based I/O Mechanism for High Performance Computing Systems. IEEE Transactions on Parallel and Distributed Systems (TPDS), 23(2):271-279, 2012.

2. Kui Gao, Chen Jin, Alok Choudhary, and Wei-keng Liao. Supporting Computational Data Model Representation with High-performance I/O in Parallel netCDF. In the IEEE International Conference on High Performance Computing, December 2011.

3. Yuhong Zhang, Md. Mostofa Ali Patwary, Sanchit Misra, Ankit Agrawal, Wei-keng Liao, and Alok Choudhary. Enhancing Parallelism of Pairwise Statistical Significance Estimation for Local Sequence Alignment. In the Workshop on Hybrid Multicore Computing, held in conjunction with the IEEE International Conference on High Performance Computing, December 2011.

4. Chen Jin, Saba Sehrish, Wei-keng Liao, Alok Choudhary, and Karen Schuchardt. Improving the Average Response Time in Collective I/O. In the 18th EuroMPI Conference, September

5. Bruce Palmer, Karen Schuchardt, Annette Koontz, Robert Jacob, Robert Latham, and Wei- keng Liao. IO for High Resolution Climate Models. In the Workshop on High-Resolution Climate Modeling, June 2010.

1. Md. Mostofa Ali Patwary, Diana Palsetia, Ankit Agrawal, Wei-keng Liao, Fredrik Manne, and Alok Choudhary. "A New Scalable Parallel DBSCAN Algorithm Using the Disjoint-Set Data Structure" has been accepted for presentation and publication in the proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November 10-16, 2012.

2. B. Pattabiraman, S. Umbreit, W. Liao, F. Rasio, V. Kalogera, G. Memik, and A. Choudhary, ?A Parallel Monte Carlo Code for Simulating Collisional N-body Systems?, The Astrophysical Journal Supplements, 2012.

Chu | Jhih-Wei

1. Gross, A.S. and Chu, J.-W., On the Molecular Origins of Biomass Recalcitrance: The Interaction Network and Solvation Structures of Cellulose Microfibrils. J. Phys. Chem. B, 2010. 114(42): p. 13333-13341.

2. Brokaw, J.B. and Chu, J.-W., On the Roles of Substrate Binding and Hinge Unfolding in Conformational Changes of Adenylate Kinase. Biophys. J., 2010. 99(10): p. 3420-3429.

3. Silvestre-Ryan, J., Lin, Y., and Chu, J.-W., ?Fluctuograms? Reveal the Intermittent Intra-Protein Communication in Subtilisin Carlsberg and Correlate Mechanical Coupling with Co-Evolution. Plos Comput. Biol., 2011. 7(3): p. e1002023.

4. Cho, H. M.; Gross, A. S.; Chu, J.-W., Dissecting Force Interactions in Cellulose Deconstruction Reveals the Required Solvent Versatility for Overcoming Biomass Recalcitrance. J. Am. Chem. Soc. (2011), 133, 14033-14041.

5. Gross, S. A.; Bell, A. T.; Chu, J.-W., The Thermodynamics of Cellulose Solvation in Water and the Ionic Liquid 1-Butyl-3-Methylimidazolim Chloride. J. Phys. Chem. B (2011), 155, 13433-13440.

6. Lin, Y.; Silvestre-Ryan, J.; Himmel, M. E.; Crowley, M. F.; Beckham, G. T.; Chu, J.-W., Protein Allostery at the Solid-Liquid Interface: Endoglucanase Attachment to Cellulose Affects Glucan Clenching in the Binding Cleft. J. Am. Chem. Soc. (2011), 133, 16617-16624.

7. Gross, S. A.; Bell, A. T.; Chu, J.-W., Entropy of Cellulose Dissolution in Water and in the Ionic Liquid 1-Butyl-3-Methylimidazolim Chloride. Phys. Chem. Chem. Phys. (2012), 14, 8425-8430.

8. Gross, S. A.; Bell, A. T.; Chu, J.-W., Preferential Binding of Lithium Chloride Enables Cellulose Dissolution in N,N-Dimethylacetamide. J. Phys. Chem. B (2011), 155, 13433-13440.

Chuang | Catherine

Chuang, C.C., J. Kelly, J.S. Boyle, and S. Xie, 2012, Sensitivity of aerosol indirect effects to cloud nucleation and autoconversion parameterizations in short-range weather forecasts during the May 2003 aerosol IOP. J. Adv. Model. Earth Syst., doi:10.1029/2012MS000161, LLNL-JRNL-433901, in press.

Claffy | Kimberly

"Analysis of Country-wide Internet Outages Caused by Censorship", A. Dainotti, C. Squarcella, E. Aben, K. C. Claffy, M. Chiesa, M. Russo, A. Pescap?, ACM SIGCOMM/SIGMETRICS Internet Measurement Conference IMC 2011 - November 2011, Berlin (Germany)

"Extracting Benefit from Harm: Using Malware Pollution to Analyze the Impact of Political and Geophysical Events on the Internet", A. Dainotti, R. Amman, E. Aben, K. C. Claffy ACM SIGCOMM Computer Communication Review, January 2012

Analysis of a "/0" Stealth Scan from a Botnet A. Dainotti, A. King, K. C. Claffy, F. Papale, A. Pescap? ACM SIGCOMM/SIGMETRICS Internet Measurement Conference IMC 2012

Cohen | Bruce

A. Kemp and L.Divol, Interaction physics of multi-picosecond petawatt laser pulses with overdense plasma, accepted for publication in PRL, 09/2012

Y.Ping, A.Kemp et al, Dynamics of Ultrarelativistic Laser-Plasma Interaction on Solid Targets, accepted for publication in PRL, 08/2012 (see ECA proposal document and 17.1 above for more)

Cohen | Bruce

"Linear and nonlinear verification of gyrokinetic microstability codes," R. V. Bravenec, J. Candy, M. Barnes, C. Holland, Phys. Plasmas 18, 122505 (2011).

Origin of Magnetic Stochasticity and Transport in Plasma Microturbulence D. R. Hatch, M. J. Pueschel, F. Jenko, W. M. Nevins, P. W. Terry, and H. Doerk Phys. Rev. Lett. 108, 235002 ? Published 6 June 2012

Simulation of microtearing turbulence in national spherical torus experiment, W. Guttenfelder, J. Candy, S. M. Kaye, W. M. Nevins, E. Wang, J. Zhang, R. E. Bell, N. A. Crocker, G. W. Hammett, B. P. LeBlanc, D. R. Mikkelsen, Y. Ren, and H. Yuh, Phys. Plasmas 19, 056119 (2012)

Electron heat transport from stochastic fields in gyrokinetic simulations, E. Wang, W. M. Nevins, J. Candy, D. Hatch, P. Terry, and W. Guttenfelder Phys. Plasmas 18, 056111 (2011)

Role of subdominant stable modes in plasma microturbulence, D. R. Hatch, P. W. Terry, F. Jenko, F. Merz, M. J. Pueschel, W. M. Nevins, and E. Wang Phys. Plasmas 18, 055706 (2011)

P. W. Xi,1,2 X. Q. Xu,2 X. G. Wang,1 and T. Y. Xia3, "Influence of equilibrium shear flow on peeling- ballooning instability and edge localized mode crash", Phys. Plasmas 19, 092503 (2012).

M. Dorf , R. H. Cohen , J. C. ComptonM. Dorr, T.D. Rognlien, J.Angus, S. Krasheninnikov, P. Colella, D. Martin, and P. McCorquodale, Progress With the COGENT Edge Kinetic Code: Collision Operator Options, Contrib. Plasma Phys. 52, 518 (2012).

R. H. Cohen, M. Dorf, and M. Dorr, Reduced Electron Models for Edge Simulations, Contrib. Plasma Phys. 52, 529 (2012).

M. Dorf, R. H. Cohen, M. Dorr, T. Rognlien, J. Hittinger, J. Compton, P. Colella, D. Martin, and P. McCorquodale, Simulation of Neoclassical Transport with Continuum Gyrokinetic Code COGENT, Phys. Plasmas, submitted for publication (2012).

R. E. Waltz and F. L. Waelbroeck "Gyrokinetic simulations with external resonant magnetic perturbations: Island torque and nonambipolar transport with plasma rotation" , Phys. Plasmas 19, 032508 (2012)

Varun Tangri, P. W. Terry, and R. E. Waltz , "A circular equilibrium model for local gyrokinetic simulations of ion temperature gradient fluctuations in reversed field pinches" , Phys. Plasmas 18, 052310 (2011)

C. Holland et al. "Advances in validating gyrokinetic turbulence models against L- and H-mode plasmas" Phys. Plasmas 18, 056113 (2011)

G.M. Staebler, R. E. Waltz, and J. E. Kinsey, " Discoveries from the exploration of gyrokinetic momentum transport, Phys. Plasmas 18, 056106 (2011)

R. E. Waltz, G. M. Staebler, and W. M. Solomon, "Gyrokinetic simulation of momentum transport with residual stress from diamagnetic level velocity shears" ,Phys. Plasmas 18, 042504 (2011)

J.E. Kinsey, G.M. Staebler, J. Candy, and R.E. Waltz, ?ITER Predictions Using the GYRO Verified and Experimentally Validated TGLF Transport Model,? 23rd IAEA Fusion Energy Conference, Daejeon, Korea, 2010 (International Atomic Energy Agency, Vienna), paper THC/3-3, Nucl. Fusion 51, 083001 (2011).

D. A. Spong, E. M. Bass, W. Deng, W. W. Heidbrink, Z. Lin, B. Tobias, M. A. Van Zeeland, M. E. Austin, C. W. Domier, and N. C. Luhmann, Jr. Verification and validation of linear gyrokinetic simulation of Alfv?n eigenmodes in the DIII-D Phys. Plasmas 19, 082511 (2012)

B. Tobias, E.M. Bass, I.G.J. Classen, C.W. Domier, B.A. Grierson, W.W. Heidbrink, N.C. Luhmann Jr, R. Nazikian, H.K. Park, D.A. Spong, and M.A. Van

Cohen | Bruce

P. W. Xi,1,2 X. Q. Xu,2 X. G. Wang,1 and T. Y. Xia3, "Influence of equilibrium shear flow on peeling- ballooning instability and edge localized mode crash", Phys. Plasmas 19, 092503 (2012).

M. Dorf , R. H. Cohen , J. C. ComptonM. Dorr, T.D. Rognlien, J.Angus, S. Krasheninnikov, P. Colella, D. Martin, and P. McCorquodale, Progress With the COGENT Edge Kinetic Code: Collision Operator Options, Contrib. Plasma Phys. 52, 518 (2012).

R. H. Cohen, M. Dorf, and M. Dorr, Reduced Electron Models for Edge Simulations, Contrib. Plasma Phys. 52, 529 (2012).

M. Dorf, R. H. Cohen, M. Dorr, T. Rognlien, J. Hittinger, J. Compton, P. Colella, D. Martin, and P. McCorquodale, Simulation of Neoclassical Transport with Continuum Gyrokinetic Code COGENT, Phys. Plasmas, submitted for publication (2012).

E B Hooper, R H Bulmer, B I Cohen, D N Hill, C T Holcomb, B Hudson, H S McLean, L D Pearlstein, C A Romero-Tal?mas, C R Sovinec, B W Stallard, R D Wood and S Woodruff, ?Sustained Spheromak Physics Experiment (SSPX) ? Design and physics results?, accepted for publication in Plasma Physics and Controlled Fusion (July 11, 2012).

Justin R. Angus, Maxim V. Umansky, and Sergei I. Krasheninnikov, "Effect of Drift Waves on Plasma Blob Dynamics," PRL 108, 215002 (2012).

Justin R. Angus, Maxim V. Umansky, and Sergei I. Krasheninnikov, "Effect of parallel electron dynamics on plasma blob transport," Phys. Plasmas 19, 082312 (2012).

Justin R. Angus, Maxim V. Umansky, and Sergei I. Krasheninnikov, "3D blob modeling with BOUT++," Contrib. Plasma Physics 52, 348 (2012).

T.Y. Xia, X.Q. Xu, B.D. Dudson, and J. Li, Nonlinear Simulations of Peeling-Ballooning Modes with Parallel Velocity Perturbation, Contrib. Plasma Phys. 52, No. 5-6, 353 ? 359 (2012). DOI 10.1002/ctpp.201210016.

E. Wang, X. Xu, J. Candy, R.J. Groebner, P.B. Snyder, Y. Chen, S.E. Parker, W. Wan, Gaimin Lu and J.Q. Dong, Linear gyrokinetic analysis of a DIII-D H-mode pedestal near the ideal ballooning threshold, 2012 Nucl. Fusion 52 103015 doi:10.1088/0029-5515/52/10/103015

M.V. Umansky; P. Popovich; T.A. Carter; B. Friedman, and W.M. Nevins, Numerical simulation and analysis of plasma turbulence the Large Plasma Device Physics of Plasmas, 18 Article Number: 055709 doi: 10.1063/1.3567033 Published: May 2011

X.Q. Xu, B.D. Dudson, P.B. Snyder, M.V. Umansky, H.R. Wilson and T. Casper, Nonlinear ELM simulations based on a nonideal peeling?ballooning model using the BOUT++ code, Nucl. Fusion 51 (2011) 103040.

Cohen | Marvin

J. Lischner, J. Deslippe, M. Jain, and S. G. Louie, "Quasiparticle Excitations of Open-Shell Condensed Matter Systems," Phys. Rev. Lett. 109, 036406 (2012)

B.D. Malone and M.L. Cohen, "Electronic structure, equation of state, and lattice dynamics of low-pressure Ge polymorphs," Phys. Rev B 86, 054101 (2012).

J. Deslippe, G. Samsonidze, D.A. Strubbe, M. Jain, M.L. Cohen, and S.G. Louie, "BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures," Comp. Phys. Comm. 183, 1269 (2012).

J. Noffsinger, E. Kioupakis, C.G. Van de Walle, S.G. Louie, and M.L. Cohen, "Phonon-assisted Optical Absorption in Silicon from First Principles," Phys. Rev. Lett. 108, 167402 (2012).

C.-H. Park, F. Giustino, C.D. Spataru, M.L. Cohen, and S.G. Louie, "Inelastic Carrier Lifetime in Bilayer Graphene," Appl. Phys. Lett. 100, 032106 (2012).

K.T. Chan, H.K. Lee, and M.L. Cohen, "Possibility of transforming the electronic structure of one species of graphene adatoms into that of another by application of gate voltage: First-principles calculations," Phys. Rev. B 84, 165419 (2011).

G. Samsonidze, M.L. Cohen, and S.G. Louie, "Compensation-doped Silicon for Photovoltaic Applications," Phys. Rev. B 84, 195201 (2011).

G. Samsonidze, M. Jain, J. Deslippe, M.L. Cohen, and S.G. Louie, "Simple Approximate Physical Orbitals for GW Quasiparticle Calculations, " Phys. Rev. Lett 107, 186404 (2011).

T. Bazhirov, J. Noffsinger, and M.L. Cohen, "Electron-phonon coupling in bcc lithium," Phys. Rev. B 84, 125122 (2011).

K. Kim, S. Coh, L.Z. Tan, W. Regan, J.M. Yuk, E. Chatterjee, M.F. Crommie, M.L. Cohen, S.G. Louie, and A. Zettl, "Raman Spectroscopy Study of Rotated Double-Layer Graphene: Misorientation-Angle Dependence of Electronic Structure," Phys. Rev. Lett. 108, 246103 (2012)

Colella | Phillip

B. Kallemov, G. H. Miller, S. Mitran and D. Trebotich (2012) "Calculation of viscoelastic bead-rod flow mediated by a homogenized kinetic scale with holonomic constraints", Molecular Simulation, DOI:10.1080/08927022.2011.654206

S. Molins, D. Trebotich, C. I. Steefel and C. Shen (2012) "An investigation of the effect of pore scale flow on average geochemical reaction rates using direct numerical simulation" , Water Resour. Res., 48(3) W03527, doi:10.1029/2011WR011404.

G. H. Miller and D. Trebotich "An embedded boundary method for the Navier-Stokes equations on a time-dependent domain" , Communications in Applied Mathematics and Computational Science, 7(1):1-31 (2012).

S. Guzik, P. McCorquodale, P. Colella "A Freestream-Preserving High-Order Finite-Volume Method for Mapped Grids with Adaptive-Mesh Refinement", 50th AIAA Aerospace Sciences Meeting Nashville, TN, January 9 - 12, 2012

B. Wang, G.H. Miller, and P. Colella, "A particle-in-cell method with adaptive phase-space remapping for kinetic plasmas"to appear in SIAM J. Sci. Comput.

P.S. Li, D.F. Martin, R.I. Klein, and C.F. McKee "''A Stable, Accurate Methodology for High Mach Number, Strong Magnetic Field MHD Turbulence with Adaptive Mesh Refinement: Resolution and Refinement Studies.", The Astrophysical Journal, 745(2):139, 2012.

Colgan | James

M. E. Bannister and D. R. Schultz, Electron-impact dissociation of hydrocarbon molecular ions, Atomic and Plasma Material Interaction Data for Fusion 16, 1 (August 2011)

Y. Wu, P. C. Stancil, H. P. Liebermann, P. Funke, S. N. Rai, R. J. Buenker, D. R. Schultz, Y. Hui, I. N. Draganic, and C. C. Havener, Theoretical investigation of charge transfer between N+6 and atomic hydrogen, Physical Review A 84, 022711 (August 2011)

J. P. Colgan, M. S. Pindzola, F. J. Robicheaux, and M. F. Ciappina, Fully differential cross sections for the single ionization of He by C+6 ions, Journal of Physics B 44, 175205 (September 2011)

M. S. Pindzola, T. G. Lee, and J. P. Colgan, Antiproton-impact ionization of H, He, and Li, Journal of Physics B 44, 205204 (October 2011)

T. G. Lee and M. S. Pindzola, Proton-impact excitation of Li using a time-dependent close-coupling method, Physical Review A 84, 052712 (November 2011)

J. Abdallah and J. P. Colgan, Time-dependent calculations of electron energy distribution functions for cold argon gas in the presence of intense black-body radiation, Journal of Physics B 45, 035701 (February 2012)

T. G. Lee, M. S. Pindzola, and J. P. Colgan, Antiproton-impact single ionization of H+_2 and H_2, Journal of Physics B 45, 045203 (February 2012)

Collins | William

1. Ciais P,... Koven C, ..., 2012: Large inert carbon pool in the terrestrial biosphere during the Last Glacial Maximum. Nature Geoscience 5, 74?79 doi:10.1038/ngeo1324

2. de Boer, G., ..., 2012: A Characterization of the Present-Day Arctic Atmosphere in CCSM4, J. Clim., 25, 2676-2695, doi: 10.1175/JCLI-D-11-00228.1.

3. de Boer, G., W.D. Collins, S. Menon and C. Long, 2011: Using Surface Remote Sensors to Derive Mixed-Phase Cloud Radiative Forcing: An Example from M-PACE, Atmos. Chem. Phys. Discuss., 11, 1-32, doi:10.5194/acpd-11-1-2011.

4. de Boer, G., W.D. Collins, S. Menon and C.N. Long, 2011: Using Surface Remote Sensors to Derive Radiative Characteristics of Mixed-Phase Clouds: An Example from M-PACE, Atmos. Chem. Phys., 11, 11937-11949, doi:10.5194/acp-11-11937-

5. Gouttevin I., ... Koven C, ..., 2012: How the insulating properties of snow affect soil carbon distribution in the continental pan-Arctic area. J. Geophys. Res. 06, 11, G02020

6. Li, F., D. Rosa, W. D. Collins, M. F. Wehner, 2012: ?Super-Parameterization? ? a Better Way to Simulate Regional Extreme Precipitation? J. Adv. Model. Earth Syst., 4, M04002, doi:10.1029/2011MS000106.

7. Li, F., W.D. Collins, M.F. Wehner, D.L. Williamson, J.G. Olson, 2011: Response of precipitation extremes to global warming in an aqua-planet climate model: towards robust projection from regional to global scales, Tellus A, doi: 10.1111/j.1600-

8. Li, F., W.D. Collins, M.F. Wehner, D.L. Williamson, J.G. Olson, C. Algieri, 2011: Impact of horizontal resolution on simulation of precipitation extremes in an aquaplanet version of the Community Atmosphere Model (CAM), Tellus A, doi:

9. Liu, X., Easter, R. C., Ghan, S. J., Zaveri, R., Rasch, P., Shi, X., Lamarque, J.-F., Gettelman, A., Morrison, H., Vitt, F., Conley, A., Park, S., Neale, R., Hannay, C., Ekman, A. M. L., Hess, P., Mahowald, N., Collins, W., Iacono, M. J., Bretherton, C. S., Flanner, M. G., and Mitchell, D, 2012.: Toward a minimal representation of aerosols in climate models: description and evaluation in the Community Atmosphere Model CAM5, Geosci. Model Dev., 5, 709-739, doi:10.5194/gmd-5-709-2012.

10. Morrison, H., de Boer, G., G. Feingold, J.Y. Harrington, M.D. Shupe and K. Sulia, 2012: Resilience of Persistent Arctic Mixed-Phase Clouds, Nature Geosci., 5, 11-17, doi: 10.1038/NGEO1332.

11. Morrison, H., ... G. de Boer, ...,2011: Intercomparison of Cloud Model Simulations of Arctic Mixed-Phase Boundary Layer Clouds Observed During SHEBA, J. Adv. Model. Earth Syst., 3, M06003,

12. Riley, W. J., Z. M. Subin, M. S. Torn, L. Meng, N. Mahowald, P. G. Hess, and D. M. Lawrence, 2011: Barriers to predicting changes in global terrestrial methane fluxes: Analyses using CLM4ME, a methane biogeochemistry model integrated in CESM, Biogeosciences Discussion, 8, doi:10.5194/bgd-8-1733-2011, 1733-1807.

13. Riley, W.J., Z. M. Subin,... , 2011: Barriers to predicting changes in global terrestrial methane fluxes: analyses using CLM4Me, a methane biogeochemistry model integrated in CESM. Biogeosciences 8, 1925-1953. doi:10.5194/bg-8-1925-2011

14. Ringeval B, Friedlingstein P, Koven C, Ciais P, de Noblet-Ducoudr? N, Decharme B, Cadule P. (2011) Climate-methane feedback from wetlands and its interaction with the climate-carbon cycle feedback. Biogeosciences 8:2137-2157. doi:10.5194/bg-8-2137-

Collins | William

Cornford, S.L., D.F. Martin, D.T. Graves, D.F. Ranken, A.M. Le Brocq, R.M. Gladstone, A.J. Payne, S.G. Ng, W.H. Lipscomb, 2012. Adaptive mesh, finite volume modeling of marine ice sheets. Journal of Computational Physics, 4Sep2012, doi:10.1016/j.jcp.2012.08.037

Edwards, T. L., X. Fettweis, O. Gagliardini, F. Gillet-chalet, H.Goelzer, J. M. Gregory, M. Hoffman, P. Huybrechts, A.J.Payne, M. Perego, S. Price, C. Ritz, and A. Quiquet (2012). Effect of uncertainty in surface mass balance elevation feedback on projections of the future sea level contribution of the Greenland ice sheet. The Cryosphere (in review)

Shannon, S.R., A.J.Payne,I.D.Bartholomew,M.R.vandenBroeke,T.L.Edwards,X. Mair,P.Nienow,M.Perego,S.F.Price,C.J.P.PSmeets,A.J.Sole,R.S.W.van de Wal and T.Zwinger (2012). Enhanced basal lubrication and the contribution of the Greenland ice sheet to future sea level rise. PNAS (in review)

Collins | William

1. Prabir, K.P., ...Cameron-Smith, P.J., ..., "TransCom model simulations of CH4 and related species: Linking transport, surface flux and chemical loss with CH4 variability in troposphere and lower stratosphere", Atmos. Chem. Phys., 11, 12813-12837, doi:10.5194/acp-11-12813-2011,

2. Reagan, M.T., Moridis, G.J., Elliott, S.M., and Maltrud, M., ?Contributions of Oceanic Gas Hydrate Dissociation to the Formation of Arctic Ocean Methane Plumes,? J. Geophys. Res. Oceans, 116, C09014, doi: 10.1029/2011JC007189, 2011.

3. Bonfils, C. W. J., T. J. Phillips, D. M. Lawrence, P. Cameron-Smith, W. J. Riley, and Z. M. Subin (2012), On the influence of shrub height and expansion on boreal climate, Environ Res Lett, 7, 015503.

4. Koven, C.D., .... Permafrost carbon-climate feedbacks accelerate global warming. Proceedings of the National Academy of Sciences, 108(36):14769?14774, 09

5. Schuur, E. A. G., ... C. D. Koven, ... W. J. Riley, ... Z. M. Subin, .... (2011), High risk of permafrost thaw, Nature, 480,

6. Subin, Z. M., L. N. Murphy, F. Y. Li, C. Bonfils, and W. J. Riley (2012), Boreal lakes moderate seasonal and diurnal temperature variation and perturb atmospheric circulation: analyses in the Community Earth System Model 1 (CESM1), Tellus A, 64,

7. Subin, Z. M., W. J. Riley, and D. Mironov (2012b), An improved lake model for climate simulations: Model structure, evaluation, and sensitivity analyses in CESM1, J. Adv. Model. Earth Sys., 4.

8. Gao, Y., L.R. Leung, E.P. Salath?, F. Dominguez, B. Njissen, and D.P. Lettenmaier, 2012: Moisture flux convergence in regional and global climate models: Implications for droughts in the southwestern United States. Geophys. Res. Lett., doi:10.1029/2012GL051560.

9. Hagos, S., and L.R. Leung, 2012: On the relationship between uncertainties in tropical divergence and the hydrological cycle in global models. J. Clim., doi: 10.1175/JCLI-D-11-

10. Leung, L.R., M. Huang, Y. Qian, and X. Liang, 2011: Climate-soil-vegetation control on groundwater table dynamics and its feedbacks in a climate model. Clim. Dyn., DOI

11. Li, H., M. Huang, M. Wigmosta, Y. Ke, A. Coleman, L.R. Leung, A. Wang, and D.M. Ricciuto, 2011: Evaluating runoff simulations from the Community Land Model 4.0 using observations from flux towers and small watersheds. J. Geophys. Res., 116, D24120,

12. Zhao, C., X. Liu, and L.R. Leung, 2012: The impact of desert dust on summer monsoon system in southwestern United States. Atmos. Chem. Phys., 12(8), 3717- 3731. doi:10.5194/acp-12-3717-2012.

13. Zhao, C., X. Liu, L.R. Leung, and S. Hagos, 2011: Radiative impact of mineral dust on monsoon precipitation variability over West Africa. Atmos. Chem. And Phys., 11, 1879-1893.

14. Zhao, C., X. Liu, L.R. Leung, B. Johnson, S. McFarlane, W.I. Gustafson, J.D. Fast, and R. Easter, 2010: The spatial distribution of dust and its shortwave radiative forcing over North Africa: Modeling sensitivities to dust emissions and aerosol size treatments. Atmos. Chem. and Phys., 10, 8821?8838.

Compo | Gil

Arndt, D. S., J. Blunden, K.M. Willett, et al., 2012: State of the Climate in 2011. Bull. Amer. Meteor. Soc., 93, S1-S282. doi:10.1175/2012BAMSStateoftheClimate.1 .

Broennimann, S., and G.P. Compo, 2011: Ozone highs and associated flow features in the first half of the twentieth century in different data sets. Meteorol. Zeit., 21, 49-59, doi:10.1127/0941-2948/2012/0284.

Broennimann, S., A.N. Grant, G.P. Compo, T. Ewen, T. Griesser, A. M. Fischer, M. Schraner, and A. Stickler, 2012: A multi-data set comparison of the vertical structure of temperature variability and change over the Arctic during the past 100 years.Cli. Dyn., in press, doi:10.1007/s00382-012-1291-6.

Broennimann, S., O. Martius, H. von Waldow, C. Welker, J. Luterbacher, G.P. Compo, P.D. Sardeshmukh, and T. Usbeck, 2012: Extreme winds at northern mid-latitudes since 1871. Meteorol. Zeit., 21, 13-27, doi: 10.1127/0941-2948/2012/0337.

Carton, J.A., H.F. Seidel, and B.S. Giese, 2012: Detecting historical ocean climate variability, J. Geophys. Res., 117, C02023, doi:10.1029/2011JC007401.

Czeschel, R., L. Stramma, F. Schwarzkopf and B.S. Giese, 2011: Middepth circulation of the eastern tropical South Pacific and its link to the oxygen minimum zone, J. Geophys. Res., 116, C01015.

Dee, D., P. Berrisford, M. G. Bosilovich, M. Chelliah , G. Compo, A. Ebita, P. D. Jones, S. Kobayashi, A. Kumar, G. Rutledge, S. Saha , H. Sato, A. Simmons, C. Smith, and R. Vose, 2011: [Global Climate] The use of reanalysis data for monitoring the state of the climate [in "State of the climate in 2010"]. Bull. Amer. Meteor. Soc., 92 ( 6 ) , S34-S35, doi: 10.1175/1520-0477-92.6.S1

Giese, B.S., G. A. Chepurin, J. A. Carton, T. P. Boyer, and H. F. Seidel, 2011: Impact of bathythermograph temperature bias models on an ocean reanalysis, J. Clim., 24, 84-93.

Grunseich, G., B. Subrahmanyam , V. Murty and B.S. Giese, 2011: Sea Surface Salinity Variability during the Indian Ocean Dipole and ENSO Events in the Tropical Indian Ocean, Journal Geophys. Res., J. Geophys. Res., 116, C11013.

Ray, S. and B.S. Giese, 2012: Changes in El Ni?o and La Ni?a characteristics in an ocean reanalysis and reconstructions from 1871-2008, J. Geophys. Res., in press.

Wang, X.L., Y. Feng, G.P. Compo, V.R. Swail, F.W. Zwiers, R.J. Allan, and P.D. Sardeshmukh, 2012a: Trends and low frequency variability of extra-tropical cyclone activity in the ensemble of Twentieth Century Reanalysis. Cli. Dyn., in press, doi:10.1007/s00382-012-1450-9.

Wang, X. L., Y. Feng, and V. R. Swail, 2012b: North Atlantic wave height trends as reconstructed from the twentieth century reanalysis. Geophys. Res. Lett., in press, doi:10.1029/2012GL053381.

Wu, L., W. Cai, L. Zhang, H. Nakamura, A. Timmerman, T. Joyce, M.J. McPhaden, M. Alexander, B. Qiu, M. Visbeck, P. Chang, and B. Giese, 2012: Enhanced warming over the global subtropical western boundary currents. Nature Climate Change, 2, 161-166, doi:10.1038/nclimate1353.

Condron | Alan

Condron, A. and Winsor, P. (2012) Meltwater routing and the Younger Dryas, Proceedings of the National Academy of Sciences (PNAS), 109 (49), 19928-19933, doi: 10.1073/pnas.1207381109

Cooper | Valentino

W. S. Choi, S. Lee, V. R. Cooper and H. N. Lee "Fractionally delta-doped oxide superlattices for higher carrier mobilities" Nano Letters 12, 4590 (2012)

W. Siemons, M. A. McGuire, V. R. Cooper, M. D. Biegalski, I. N. Ivanov, G. E. Jellison, L. A. Boatner, B. C. Sales and H. M. Christen "Dielectric-constant-enhanced Hall mobility in complex oxides" Adv. Mater. 24, 3965 (2012)

V. R. Cooper "Enhanced carrier mobilities in two-dimensional electron gases at III-III/I-V oxide heterostructure interfaces" Phys. Rev. B 85, 235109 (2012)

V. R. Cooper, Y. Ihm and J. R. Morris "Hydrogen adsorption at the graphene surface: A vdW-DF perspective" Physics Procedia 34, 34 (2012)

G. Li, I. Tamblyn, H.- J. Gao, V. R. Cooper and J. B. Neaton "Molecular adsorption on metal surfaces with a van der Waals density functional" Phys. Rev. B 85, 121409(R) (2012)

Cummings | Peter

P. Morgado, J. B. Lewis, C. M. C. Laginhas, L. F. G. Martins, C. McCabe, F. J. Blas and E. J. M. Filipe, Systems Involving Hydrogenated and Fluorinated Chains: Volumetric Properties of Perfluoroalkanes and Perfluoroalkylalkane Surfactants, Journal of Physical Chemistry B, 115 (50), 15013?15023 (2011).

C. R. Iacovella, W. R. French, B. G. Cook, P. R. C. Kent, P. T. Cummings, Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires, ACS Nano, 5, 10065?10073 (2011).

K. R. Hadley and C. McCabe, A Simulation Study of the Self-Assembly of Coarse-Grained Skin Lipids into an Experimentally Observed Bilayer, Soft Matter, 8 4802-4814 (2012).

K. R. Hadley and C. McCabe, Coarse-Grained Molecular Models of Water: A Review, Molecular Simulation, 38 671-681 (2012).

J. L. Rivera, G. K. Jennings and C. McCabe, Frictional Forces in Mixed Hydrophobic ? Hydrophilic Alkoxysilane Monolayers on Silica, Journal of Chemical Physics, 136, 244701 (2012).

C. B. Taylor, M. F. Talib, C. McCabe, L.-T. Bu, W. S. Adney, M. E. Himmel, M. F. Crowley, and G. T. Beckham, Engineering Protein-Carbohydrate Binding Affinity via Glycosylation: A General Strategy to Improve Cellulase Performance, Journal of Chemical Biology, 287(5) 3147-3155 (2012).

Li, S.; Feng, G.; Fulvio,P. F.; Hillesheim, P.C.; Liao, C.; Dai, S. and Cummings P.T. Unique Capacitive Performance of Binary Mixture of Ionic Liquids near Onion-like Carbon Electrode, The Journal of Physical Chemistry Letters, 3, 2465-2469 (2012).

W. R. French, C. R. Iacovella, P. T. Cummings, Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions, ACS Nano, 6, 2779-2789 (2012).

J. B. Lewis, S. G. Vilt, J. L. Rivera, G. K. Jennings, and C. McCabe, Frictional Properties of Mixed Fluorocarbon/Hydrocarbon Silane Monolayers - A Simulation Study, Langmuir, in press, 2012.

C. B. Taylor, M. F. Talib, C. McCabe, C. M. Payne, M. E. Himmel, M. F. Crowley, and G. T. Beckham, Impacts of O-glycosylation on the structure and function of carbohydrate-binding proteins, Journal of American Chemical Society, submitted (2012).

Li, S., Zhao, X., Mo, Y., Cummings, P. T., Heller, W.T., Study C60 fullerene interacting with human serum albumin in aqueous solution suggests a biological transport mechanism, Journal of American Chemistry Society, submitted (2012).

12. Hua Zhou, Michael Rouha, Guang Feng, Sang Lee, Hugh Docherty, Paul Fenter, Peter Cummings, Pasquale Fulvio, Sheng Dai, John McDonough, Volker Presser, Yury Gogotsi, Nano-scale Perturbations of Room Temperature Ionic Liquid Structure at Charged and Uncharged Interfaces", ACS Nano, submitted (2012).

Cummings | Peter

1. Hua Zhou, Michael Rouha, Guang Feng, Sang Soo Lee, Hugh Docherty, Paul Fenter, Peter T. Cummings, Pasquale F. Fulvio, Sheng Dai, John McDonough, Volker Presser, and Yury Gogotsi, ?Molecular Layering of Room Temperature Ionic Liquids at Graphene and Mica Surfaces: Interfacial Densification and Charge Over-screening,? ACS Nano, 2012 (accepted for publication)

2. Moritz M. Hantel, Volker Presser, Jake K. McDonough, Guang Feng, Peter T. Cummings, Yury Gogotsi, and R?diger K?tz, ?In-situ Electrochemical Dilatometry Of Onion-Like Carbon And Carbon Black,? Journal of Electrochemistry Society. 2012 (accepted for publication)

3. Song Li, Guang Feng, Pasquale F. Fulvio, Patrick C. Hillesheim, Chen Liao, Sheng Dai, Peter T. Cummings, ?Molecular Dynamics Simulation Study of the Capacitive Performance of Binary Mixture of Ionic Liquids near Onion-like Carbon Electrode,? The Journal of Physical Chemistry Letters, 2012, 3,

4. Guang Feng, De-en Jiang and Peter T. Cummings, "Curvature Effect on the Capacitance of Electric Double Layers at Ionic Liquid/Onion-like Carbon Interfaces," Journal of Chemical Theory and Computation. 2012, 8, 1058-1063. (Journal cover)

5. Guang Feng and Peter T. Cummings, "Supercapacitor capacitance exhibits oscillatory behavior as a function of nanopore size," The Journal of Physical Chemistry Letters, 2011, 2, 2859-2864. Highlighted in Energy Frontier Research Centers Newsletter of Department of Energy (USA): http://www.energyfrontier.us/newsletter/201112/modeling-invisible and invited online presentation for The Journal of Physical Chemistry Letters: http://www.slideshare.net/jpcoffice/jpcl-jz201312e-

6. Li, S.; Feng, G.; Fulvio,P. F.; Hillesheim, P.C.; Liao, C.; Dai, S. and Cummings, P.T., ?Unique Capacitive Performance of Binary Mixture of Ionic Liquids near Onion-like Carbon Electrode,? Journal of Physical Chemistry Letters, 2012, 3, 2465-2469.

7. Han, K.S.; Li, S.; Hagaman, E.W.; Baker, G.A.; Cummings, P. T.; Dai, S., ?Rotational and Translational Dynamics of N-butyl-N-methylpiperidinium Trifluoromethanesulfonimide Ionic Liquids Studied by NMR and MD Simulations,? Journal of Physical Chemistry C, 2012 (accepted for publication).

8. Jiang, D. E.; Jin, Z. H.; Henderson, D.; Wu, J. Z. "Solvent Effect on the Pore-Size Dependence of an Organic Electrolyte Supercapacitor", J. Phys. Chem. Lett., 3, 1727-1731 (2012).

9. Jiang, D. E.; Jin, Z. H.; Wu, J. Z. "Oscillation of Capacitance inside Nanopores", Nano Lett., 11, 5373- 5377 (2011).

10. H. Zhou, P. Ganesh, V. Presser, M. C. F. Wander, P. Fenter, P. R. C. Kent, D. Jiang, A. Chialvo, J. McDonough, K. Shuford, and Y. Gogotsi. ?Understanding controls on interfacial wetting at epitaxial graphene: Experiment and Theory,? Physical Review B 85 035406 (2012).

11. P. Ganesh, P. R. C. Kent, and G. M. Veith., ?Role of hydroxyl groups on the stability and catalytic activity of Au clusters on rutile surface,? Journal of Physical Chemistry Letters 2 2918 (2011).

12. P. Ganesh, P. R. C. Kent, and V. Mochalin. ?Formation, characterization and dynamics of onion like carbon structures from nanodiamonds using reactive force-fields for electrical energy storage,? Journal of Applied Physics 110 073506 (2011).

13. Daniela M. Anjos, Alexander I. Kolesnikov, Zili Wu, Yu Cai, Matthew Neurock, Gilbert M. Brown, and Steven H. Overbury, ?Spectroscopy and bonding of phenanthrenequinone adsorbed on onion-like carbon: Inelastic neutron scattering and DFT investigations?, Carbon, in press.

D'Ippolito | Daniel

"Linear eigenvalue code for edge plasma in full tokamak X-point geometry", D. A. Baver, J. R. Myra and M.V. Umansky, Comp. Phys. Comm. 182, 1610 (2011).

Daggett | Valerie

Morrone A., Giri R., Toofanny R.D., Travaglini-Allocatelli C., Brunori M., Daggett V., and Gianni S. GB1 Is Not a Two-State Folder: Identification and Characterization of an On-Pathway Intermediate. Biophysical Journal 101:2053-2060, 2011.

Simms A.M. and Daggett V. Protein simulation data in the relational model. The Journal of Supercomputing, 62:150-173, 2011

Benson N.C. and Daggett V. A Chemical Group Graph Representation for Efficient High-Throughput Analysis of Atomistic Protein Simulations. Journal of Bioinformatics and Computational Biology 10:1250008-1250024, 2012

Benson N.C. and Daggett V. Wavelet Analysis of Protein Motion. International Journal of Wavelets, Multiresolution and Information Processing, 10:1250040, 2012

Davidson | Ronald

1. E.V. Belova, N.N. Gorelenkov, E.D. Fredrickson, H.L. Berk, G.J. Kramer, S.S. Medley, Numerical Simulations of NBI-driven GAE modes in L-mode and H-mode Discharges in NSTX, Proceedings of the 24th Int. Conf. San-Diego CA, 2012, paper IAEA-TH/P6-16 (International Atomic Energy Agency, Vienna, 2012).

2. C. Myers, E. V. Belova, M. R. Brown, T. Grey, C. D. Cothran, M. Schaffer, "Three-dimensional MHD simulations of counter-helicity spheromak merging in the Swarthmore Spheromak Experiment", Physics of Plasmas 18, 112512 (2011).

3. M. R. Brown, C. D. Cothran, T. Gray, C. E. Myers, and E. V. Belova, "Spectroscopic observation of simultaneous bi-directional reconnection outflows in a laboratory plasma", Phys. Plasmas 19, 080704 (2012).

Davidson | Ronald

[1] ?Enhanced Collective Focusing of Intense Neutralized Ion Beam Pulses in the Presence of Weak Solemoidal Magnetic Fields?, M. A. Dorf, R. C. Davidson, I. D. Kaganovich and E. A. Startsev, Physics of Plasmas 19, in press (2012).

[2] ?Thermodynamic Bounds on Nonlinear Electrostatic Perturbations in Intense Charged Particle Beams?, N. C. Logan and R. C. Davidson, submitted for publication (2012).

[3] ?Effects of Errors in Velocity Tilt on Maximum Longitudinal Compression during Neutralized Drift Compression of Intense Beam Pulses ? Part II: General Analysis of the Experimental Data of the Neutralized Drift Compression Experiment - I (NDCX - I)?, I. D. Kaganovich, S. Massidda, E. A. Startsev, R. C. Davidson, S. M. Lidia, P. A. Seidl, and A. Friedman, Nuclear Instruments and Methods in Physics Research 678, 39 (2012).

[4] ?Nonlinear Effects of Beam-Plasma Instabilities on Neutralized Propagation of Intense Ion Beams in Background Plasma?, E. A. Startsev, I. D. Kaganovich and R. C. Davidson, to be published in European Physical Journal, (2012).

[5] ?Effects of Errors in Velocity Tilt on Maximum Longitudinal Compression during Neutralized Drift Compression of Intense Beam Pulses ? Part I: General Description? I. D. Kaganovich, S. Massidda, E. A. Startsev, R. C. Davidson, J. Luc ? Vay, and A. Friedman, Nuclear Instruments and Methods in Physics Research 678, 48 (2012).

[6] ?Model Describing Thin Foil Transformation into Liquid Droplets?, I. D. Kaganovich, E. A. Startsev and R. C. Davidson, High Energy Density Physics 7, 343 (2011).

[7] ?Centroid and Envelope Dynamics of High-Intensity Charged Particle Beams in an External Focusing Lattice and Oscillating Wobbler for Heavy Ion Fusion?, H. Qin, R. C. Davidson and B. G. Logan, Laser and Particle Beams 29, 365 (2011).

[8] ?Self-Similar Nonlinear Dynamical Solutions for One-Compoment Nonneutral Plasma in a Time-Dependent Linear Focusing Field?, H. Qin and R. C. Davidson, Physics of Plasmas 18, 084502 (2011).

[9] ?Plasma Source Development for the NDCX-I and NDCX-II Neutralized Drift Compression Experiments?, E. P. Gilson, R. C. Davidson, P. C. Efthimion, and I. D. Kaganovich, Laser and Particle Beams 30, in press (2012).

[10] ?Planned Experiments on the Princeton Advanced Test Stand?, A. Stepanov, E.P. Gilson, R.C. Davidson, L. Grisham, and I. Kaganovich, Proceedings of the 2011 Particle Accelerator Conference, 1707 (2011).

De Jong | Wibe

1. Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples Hubertus J. J. van Dam *, Abhinav Vishnu *, and Wibe A. de Jong * J. Chem. Theory Comput., 2011, 7 (1), pp 66?75 DOI: 10.1021/ct100439u

2. Massively parallel implementation of the multireference Brillouin???Wigner CCSD method, Jiri Brabec, Sriram Krishnamoorthy, Hubertus J.J. van Dam, Karol Kowalski, Jiri Pittner, CPL, (2011) Volume 514 , Pages 347?351

3. Govind N, EJ Bylaska, WA De Jong, K Kowalski, TP Straatsma, M Valiev, and HJJ van Dam. 2011. "NWChem." In Encyclopedia of Parallel Computing, ed. D Padua, pp. 1345-1353. Springer, New York, NY.

4. Coupled Cluster Calculations for Large Molecular and Extended Systems Kowalski K, JR Hammond, WA De Jong, PD Fan, M Valiev, D Wang, and N Govind. 2009. "Coupled Cluster Calculations for Large Molecular and Extended Systems." In Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, Wiley (2011)

5. Large Scale Plane Wave Based Density Functional Theory: Formalism, Parallelization, and Applications Bylaska EJ, KL Tsemekhman, N Govind, and M Valiev. 2009. "Large Scale Plane Wave Based Density Functional Theory: Formalism, Parallelization, and Applications." In Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, Wiley (2011)

6. Advances in Scalable Computational Chemistry: NWChem Straatsma TP, EJ Bylaska, HJJ van Dam, N Govind, WA De Jong, K Kowalski, and M Valiev. 2011. "Advances in Scalable Computational Chemistry: NWChem." Annual Reviews in Computational Chemistry, Elsevier (2011) submitted

7. NWChem: scalable parallel computational chemistry H.J.J. van Dam, W.A. de Jong, E. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev, Wiley Interdisciplinary Reviews: Computational Molecular Science, DOI: 10.1002/wcms.62, May 2011

Decyk | Viktor

R. Sanchez, D. E. Newman, J.-N. Leboeuf, and V. K. Decyk, "On the nature of turbulent transport across sheared zonal flows: insights from gyro-kinetic simulations", Plasma Physics and Controlled Fusion 53 (2011) 074018.

Demmel | James

Ballard, Demmel, Holtz, Lipshitz, Schwartz, Communication-Optimal Parallel Algorithm for Strassen's Matrix Multiplication (published, SPAA 12)

Lipshitz, Ballard, Demmel, Schwartz, Communication-Avoiding Parallel Strassen: Implementation and Performance (to appear, SC 12)

Deshmukh | Sanket

Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers, Sanket A. Deshmukh, Zheng Li, Kamlesh J. Suthar, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. Polymer (Accepted to Polymer) Role of solvation dynamics and local ordering of water in inducing conformational transitions in Poly(N-isopropylacrylamide) oligomers through the LCST, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Kamlesh Suthar, and Derrick C. Mancini. J. Phys. Chem. B, 2012, 116 (9), 2651?2663.

Vibrational spectra of proximal water in a thermo-sensitive polymer undergoing conformational transition across lower critical solution temperature, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. J. Phys. Chem. B, 2012, 116 (18), 5501?5515.

Atomic Scale Characterization Of The Conformational Dynamics Of A Thermo-Sensitive And A Non-Thermo-Sensitive Oligomer Using Vibrational Spectra Obtained From Molecular Dynamics.

Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. Polymer, 2012, 53 (6), 1306-1320.

Detmold | William

1. Axial couplings of heavy hadrons from domain-wall lattice QCD. William Detmold, C.-J.David Lin, Stefan Meinel Published in PoS LATTICE2011 (2011) 166

2. Calculation of the heavy-hadron axial couplings g_1, g_2, and g_3 using lattice QCD. William Detmold, C.-J.David Lin, Stefan Meinel Published in Phys.Rev. D85 (2012) 114508

3 Axial couplings and strong decay widths of heavy hadrons. William Detmold, C.-J.David Lin, Stefan Meinel Published in Phys.Rev.Lett. 108 (2012) 172003

4 Axial couplings in heavy hadron chiral perturbation theory at the next-to-leading order. William Detmold, C.-J.David Lin, Stefan Meinel Published in Phys.Rev. D84 (2011) 094502

5. Excited-state spectroscopy of triply-bottom baryons from lattice QCD. Stefan Meinel Published in Phys.Rev. D85 (2012) 114510

Devanathan | Ram

R. Devanathan and M. Dupuis, "Insight from molecular modelling: does the polymer side chain length matter for transport properties of perfluorosulfonic acid membranes?" Physical Chemistry Chemical Physics 14(32), 11281-11295 (2012). (Journal cover article)

R. Devanathan, N. B. Idupulapati, and M. Dupuis, "Molecular modeling of the morphology and transport properties of two direct methanol fuel cell membranes: phenylated sulfonated poly(ether ether ketone ketone) versus Nafion," Journal of Materials Research 27(15), 1927-1938 (2012).

Devereaux | Thomas

J. K. Freericks, A. Y. Liu, A. F. Kemper, and T. P. Devereaux, Pulsed high harmonic generation of light due to pumped Bloch oscillations in noninteracting metals: to appear in Physica Scripta.

L.J.P. Ament, M. van Veenendaal, T.P. Devereaux, J.P. Hill, J. van den Brink. Resonant inelastic x-ray scattering studies of elementary excitations. Reviews of Modern Physics 83, 705 (2011).

W. S. Lee, A. P. Sorini, M. Yi, Y. D. Chuang, B. Moritz, W. L. Yang, J.-H. Chu, H.H. Kuo, A.G. Cruz Gonzalez, I. R. Fisher, Z. Hussain, T. P. Devereaux, and Z. X. Shen. Resonant Enhancement of Charge Density Wave Diffraction in the Rare- Earth Tri-Tellurides, Phys. Rev. B 85, 155142 (2012).

C. J. Jia, B. Moritz, C.-C. Chen, B. Sriram Shastry, and T. P. Devereaux Fidelity study of the superconducting phase diagram in the two-dimensional single-band Hubbard model, Phys. Rev. B 84, 125113 (2011)

C.-C. Chen, C. J. Jia, A. F. Kemper, R. R. P. Singh, and T. P. Devereaux Theory of Two-Magnon Raman Scattering in Iron Pnictides and Chalcogenides Phys. Rev. Lett. 106, 067002 (2011)

R. Applegate, R.R.P. Singh, C.C. Chen and T.P. Devereaux, Phase Transitions in Spin-Orbital Models with Spin-Space Anisotropies for Iron-Pnictides: Monte Carlo Simulations, Phys. Rev. B 85, 054411 (2012)

Investigation of particle-hole asymmetry in the cuprates via electronic Raman scattering, B. Moritz, S. Johnston, T. P. Devereaux, B. Muschler, W. Prestel, R. Hackl, M. Lambacher, A. Erb, S. Komiya, and Y. Ando, Phys. Rev. B 84, 235114 arXiv:1109.3446 (Accepted for publication in New Journal of Physics)

Understanding the relationship between resonant and non-resonant x-ray probes of correlated matter, C. J. Jia, C.-C. Chen, A. P. Sorini, B. Moritz, T. P.

Diamond | Pat

S. Ku, J. Abiteboul, P.H. Diamond, G. Dif-Pradalier, J.M. Kwon, Y. Sarazin, T.S. Hahm, X. Garbet, C.S. Chang, G. Latu, E.S. Yoon, Ph. Ghendrih, S. Yi, A. Strugarek, W. Solomon and V. Grandgirard. Physics of intrinsic rotation in flux- driven ITG turbulence. Nucl. Fusion 52:063013 (2012)

G. Dif-Pradalier, P. H. Diamond, V. Grandgirard, Y. Sarazin, J. Abiteboul, X. Garbet, Ph. Ghendrih, G. Latu, A. Strugarek, S. Ku, and C. S. Chang. Neoclassical physics in full distribution function gyrokinetics. Phys. Plasmas 18:062309

Dorland | William

Turbulent transport and heating of trace heavy ions in hot, magnetized plasmas (accepted, PRL), M Barnes, FI Parra, W Dorland. arXiv preprint arXiv:1207.5175.

Considering Fluctuation Energy as a Measure of Gyrokinetic Turbulence, (accepted, New Journal of Physics), GG Plunk, T Tatsuno, W Dorland. arXiv preprint arXiv:1206.0584.

H. Che, J. F. Drake, M. Swisdak, A current filamentation mechanism for breaking magnetic field lines during reconnection, Nature 474, 184,

Yi-Hsin Liu, J. F. Drake and M. Swisdak, The effects of strong temperature anisotropy on the kinetic structure of slow shocks and reconnection exhausts - Part I: PIC simulations, Phys. Plasmas 18, 062110, 2011.

Yi-Hsin Liu, J. F. Drake and M. Swisdak, The effects of strong temperature anisotropy on the kinetic structure of slow shocks and reconnection exhausts - Part II: Theory, Phys. Plasmas 18, 092102,

K. Knizhnik, M.Swisdak and J. F. Drake, The acceleration of ions in solar flares during magnetic reconnection, ApJ Lett. 743, L35, 2011.

Yi-Hsin Liu, J. F. Drake and M. Swisdak, The structure of the magnetic reconnection exhaust boundary, Phys. Plasmas 19, 022110, 2012.

K. M. Schoeffler, J. F. Drake and M. Swisdak, The effects of plasma beta and anisotropy instabilities on the dynamics of reconnecting magnetic fields in the heliosheath, ApJ 743, 70, 2011.

T. C. Li, J. F. Drake and M. Swisdak, Suppression of energetic electron transport in flares by double layers, ApJ 757, 20, 2012.

R. L. Fermo, J. F. Drake and M. Swisdak, Secondary magnetic islands generated by the Kelvin-Helmholtz instability in a reconnecting current sheet, Phys. Rev. Lett. 108, 255005, 2012.

Elster | Charlotte

Elastic Scattering of $^6$He based on a Cluster Description, S.P. Weppner, Ch. Elster, Phys. Rev. C 85, 044617 (2012).

Recent Developments of a three-dimensional Description of the NN System, R. Skibinski, J. Golak, D. Rozpedzik, K. Topolnicki, H. Witala, W. Glockle, A. Nogga, E. Epelbaum, H. Kamada, Ch. Elster, I. Fachruddin, Syst. 50, 279 (2011).

Fang | Huazhi

1. H. Z. Fang, Y. Wang, S. L. Shang, Paul D. Jablonski and Z. K. Liu. ??First-principles calculations of interfacial and segregation energies in a-Cr2O3??. J. Phys.: Condens. Matter 24 (2012) 225001

2. Y. Wang, H. Z. Fang, C. L. Zacherl, Z. G. Mei, S. L. Shang, L. Q. Chen, P. D. Jablonski, and Z. K. Liu, ??First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3??, Surface science 606, 1422 (2012).

Fang | Huazhi

1. H. Z. Fang, Y. Wang, S. L. Shang, Paul D. Jablonski and Z. K. Liu. First-principles calculations of interfacial and segregation energies in a-Cr2O3. J. Phys.: Condens. Matter 24 (2012) 225001.

2. Y. Wang, H. Z. Fang, C. L. Zacherl, Z. G. Mei, S. L. Shang, L. Q. Chen, P. D. Jablonski, and Z. K. Liu. First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3. Surface science 606, 1422(2012).

Fast | Jerome

Hagos, S, Z Feng, S McFarlane, and LR Leung, 2012: Environment and the liftime of tropical deep convection in a high resolution regional model simulation. Submitted to Journal of Atmospheric Sciences.

Berg, LK, WI Gustafson Jr, EI Kassianov, and L Deng, 2012: Evaluation of a modified scheme for shallow convection: Implementation of CuP and case studies. Monthly Weather Review. In Press..

Felmy | Andrew

1) Eric J. Bylaska, Jonathan Q. Weare, and John H. Weare (2012) Parallel in time simulations using high level quantum chemistry methods and complex empirical potentials, Journal of Chemical Theory and Computation, submitted August 2012.

2) Stuart Bogatko, Emilie Cauët, Eric Bylaska, Gregory Schenter, John Fulton, John Weare (2012) Hydration Structure and Dynamics of Aqueous Ca2+ using Ab Initio Molecular Dynamics: Comparison with Zn2+, Fe3+, and Al3+, Chemistry: A European Journal, submitted July 2012.

3) Emilie Cauet, Stuart A. Bogatko, Eric J. Bylaska, John H. Weare, Ion Association in AlCl3 Aqueous Solutions from Constrained First Principles Molecular Dynamics, Inorganic Chemistry, in press

4) John L. Fulton, Eric J. Bylaska, Stuart Bogatko, Mahalingam Balasubramanian, Emilie Cau?t, Gregory K. Schenter, and John H. Weare, Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions, The Journal of Physical Chemistry Letters 2012 3 (18), 2588-2593

6) Raymond Atta-Fynn, Donald F. Johnson, Eric J. Bylaska, Eugene S. Ilton, Gregory K. Schenter, and Wibe A. de Jong, "Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations", Inorganic Chemistry 2012 51 (5), 3016-3024

7) Amanda C. Stott, Thomas P. Vaid, Eric J. Bylaska, and David A. Dixon, Tuning Band Gap Energies in Pb3(C6X6) Extended Solid-State Structures, The Journal of Physical Chemistry C 2012 116 (15), 8370-8378

Fleming | Graham

1. Elucidation of the timescales and origins of quantum electronic coherence in LHCII, G. S. Schlau-Cohen, A. Ishizaki, T. R. Calhoun, N. S. Ginsberg, M. Ballottari, R. Bassi, and G. R. Fleming, Nat. Chem. 4 (5), 389-395 (2012).

Franceschetti | Alberto

[1] Lijun Zhang, Zhibin Lin, Jun-Wei Luo, Alberto Franceschetti, The Birth of a Type-II Nanostructure: Carrier Localization and Optical Properties of Isoelectronically Doped CdSe: Te Nanocrystals, ACS Nano, Article ASAP (2012).

[2] Jun-Wei Luo, Ranber Singh, Alex Zunger, and Gabriel Bester, Vertical electric field tuning of the exciton fine structure splitting: when the random atomic arrangement matters, Phys. Rev. B rapid communication (in press).

[3] Benjamin G. Lee, Daniel Hiller, Jun-Wei Luo, Octavi E. Semonin, Matthew C. Beard, Margit Zacharias, Paul Stradins, Strained Interface Defects in Silicon Nanocrystals, Advanced Functional Materials 22, 3223

[4] Jun-Wei Luo, Alex Zunger, Geometry of epitaxial GaAs/(Al, Ga) As quantum dots as seen by excitonic spectroscopy, Phys. Rev. B 84, 235317 (2011).

Freeman | Arthur

1. ?Constraint density functional calculations for multiplets in a ligand-field applied to Fe-phthalocyanine? Kohji Nakamura, Yukie Kitaoka, Tory Akiyama, Tomonori Ito, M. Weinert, and A.J. Freeman; Phys. Rev. B 85, 235129 (2012).

2. ?Role of strong spin-orbit coupling in the superconductivity of the hexagonal pnictide SrPtAs? S.J. Youn, M.H. Fischer, S.H.Rhim, M. Sigrist, and D.F. Agterberg; Phys. Rev. B 85, R220505 (2012).

3. ?CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions?, Chung In, Jung-Hwan Song, Jino Im, JohnAndroulakis, Christos D. Malliakas, Hao Li, Arthur J. Freeman, John T. Kenney, and Mercouri G.Kanatzidis, J. Am. Chem. Soc. 134, 8579 (2012).

4. ?Multiple Dirac fermions from a topological insulator and graphene superlattice? , Hosub Jin, Jino Im, Jung-Hwan Song, and A. J. Freeman, Phys. Rev. B 85, 045307 (2012).

5. ?Topological and magnetic phase transisions in Bi2Se3 thin films with magnetic impurities?, Hosub Jin, Jino Im, and A.J. Freeman, Phys. Rev. B 84, 134408 (2011).

6. ?Electric Field-induced Modification of Magnetocrystalline Anisotropy in Transition-metal Films and at metal-insulator interfaces? Kohji Nakamura, Toru Akiyama, Tomonori Ito, M. Weinert, and A.J. Freeman, J. Magnetics 16, 161 (2011).

7. ?Dirac cone engineering in Bi2Se3 thin films? Hosub Jin, Jung-Hwan Song, and A.J. Freeman, Phys. Rev. B 83, 125319 (2011).

8. ?Candidates for topological insulators: Pb-based chalcogenide series?, Hosub Jin, Jung-Hwan Song, and A.J. Freeman, Phys. Rev. B 83, 041202 (2011).

Freericks | James

1. Y. D. Chuang, W. S. Lee, R. Moore, L. Patthey, M. Trigo, D. Lu, P. S. Kirchmann, M. Yi, O. Krupin, M. Langner, N. Huse, J. Robinson, Y. Chen, Y. Zhu, S. Zhou, D. Reis, R. A. Kaindl, R. W. Sasagawa, T. P. Devereaux, D.-H. Lee, Z. X. Shen, and Z. Hussain: Phase Fluctuations and the Absence of Topological Defects in a Photo-Excited Charge-Ordered Nickelate, Nature Commun. 3, 838 (2012).

2. B. Moritz, T. P. Devereaux, J. K. Freericks: Temporal response of nonequilibrium correlated electrons, Comp. Phys. Comm. 182, 109 (2011).

Fridlind | Ann

Rio, C., J.-Y. Grandpeix, F. Hourdin, F. Guichard, F. Couvreux, J.-P. Lafore, A. Fridlind, A. Mrowiec, S. Bony, N. Rochetin, R. Roehrig, A. Idelkadi, M.-P. Lefebvre, and I. Musat, 2012: Control of deep convection by sub-cloud lifting processes: The ALP closure in the LMDZ5B general circulation model. Clim. Dynam., doi:10.1007/s00382-012-1506-x.

Mrowiec, A.A., C. Rio, A.M. Fridlind, A.S. Ackerman, A.D. Del Genio, O.M. Pauluis, A.C. Varble, and J. Fan, 2012: Analysis of cloud-resolving simulations of a tropical mesoscale convective system observed during TWP-ICE: Vertical fluxes and draft properties in convective and stratiform regions. J. Geophys. Res., in press, doi:10.1029/2012JD017759.

Van Diedenhoven, B., A.M. Fridlind, A.S. Ackerman, and B. Cairns, 2012: Evaluation of hydrometeor phase and ice properties in cloud-resolving model simulations of tropical deep convection using radiance and polarization measurements. J. Atmos. Sci., in press, doi:10.1175/JAS-D-11-0314.1.

Fridlind, A.M., A.S. Ackerman, J.-P. Chaboureau, J. Fan, W.W. Grabowski, A. Hill, T.R. Jones, M.M. Khaiyer, G. Liu, P. Minnis, H. Morrison, L. Nguyen, S. Park, J.C. Petch, J.-P. Pinty, C. Schumacher, B. Shipway, A.C. Varble, X. Wu, S. Xie, and M. Zhang, 2012a: A comparison of TWP-ICE observational data with cloud-resolving model results. J. Geophys. Res., 117, D05204, doi:10.1029/2011JD016595.

Fridlind, A.M., B. van Diedenhoven, A.S. Ackerman, A. Avramov, A. Mrowiec, H. Morrison, P. Zuidema, and M.D. Shupe, 2012b: A FIRE-ACE/SHEBA case study of mixed-phase Arctic boundary-layer clouds: Entrainment rate limitations on rapid primary ice nucleation processes. J. Atmos. Sci., 69, 365-389, doi:10.1175/JAS-D-11-052.1.

Zhu, P., J. Dudhia, P. Field, K. Wapler, A. Fridlind, A. Varble, E. Zipser, J. Petch, M. Chen, and Z. Zhu, 2012: A limited area model (LAM) intercomparison study of a TWP-ICE active monsoon mesoscale convective event. J. Geophys. Res., 117, D11208, doi:10.1029/2011JD016447.

Avramov, A., A.S. Ackerman, A.M. Fridlind, B. van Diedenhoven, G. Botta, K. Aydin, J. Verlinde, A.V. Korolev, W. Strapp, G.M. McFarquhar, R. Jackson, S.D. Brooks, A. Glen, and M. Wolde, 2011: Towards ice formation closure in Arctic mixed-phase boundary layer clouds during ISDAC. J. Geophys. Res., 116, D00T08, doi:10.1029/2011JD015910.

Botta, G., K. Aydin, J. Verlinde, A.E. Avramov, A.S. Ackerman, A.M. Fridlind, G.M. McFarquhar, and M. Wolde, 2011: Millimeter wave scattering from ice crystal aggregates: Comparing cloud model simulations with X- and Ka-band radar measurements. J. Geophys. Res., 116, D00T04, doi:10.1029/2011JD015909.

Van Diedenhoven, B., A.M. Fridlind, and A.S. Ackerman, 2011: Influence of humidified aerosol on lidar depolarization measurements below ice-precipitating Arctic stratus. J. Appl. Meteorol. Climatol., 50, 2184-2192, doi:10.1175/JAMC-D-11-037.1.

Morrison, H., P. Zuidema, A.S. Ackerman, A. Avramov, G. de Boer, J. Fan, A.M. Fridlind, T. Hashino, J.Y. Harrington, Y. Luo, M. Ovchinnikov, and B. Shipway, 2011: Intercomparison of cloud model simulations of Arctic mixed-phase boundary layer clouds observed during SHEBA/FIRE-ACE. J. Adv. Model. Earth Syst., 3, M06003, doi:10.1029/2011MS000066.

Friedman | Alex

J. E. Coleman, P. A. Seidl, F. M. Bieniosek, M. A. Leitner, S. M. Lidia, J. L. Vay, W. L. Waldron, D. P. Grote, and D. R. Welch, "Single-pulse and multipulse longitudinal phase space and temperature measurements of an intense ion beam," Phys. Rev. ST Accel. Beams 15, 070101 (2012).

A. Friedman, "Arc-Based Smoothing of Ion Beam Intensity on Targets," Phys. Plasmas 19, 063111

D. P. Grote, A. Friedman, and E. P. Lee, "Non-Paraxial Pulse Broadening in a Solenoid Focusing Element," submitted to Phys. Rev. ST Accel. Beams (2012).

S. M. Lund, R. H. Cohen, and P. Ni, "Envelope Model for Passive Magnetic Focusing of an Intense Proton or Ion Beam Propagating through Thin Foils," submitted to Phys. Rev. ST Accel. Beams (2012).

S. M. Lund, G. Bazouin, and A. Friedman, "Sheet beam model for intense space-charge and application to Debye screening and self-consistent particle oscillation frequencies in thermal equilibrium beams," Phys. Rev. ST Accel. Beams 14, 054201 (2011).

S. M. Lund and G. Bazouin, "Numerical Solution for The Potential and Density Profile of A Thermal Equilibrium Sheet Beam," Proc. 2011 Particle Accelerator Conference, New York, NY, pp. 1659-1661.

P. A. Seidl and J-L. Vay, "Formation of High Charge State Heavy Ion Beams with Intense Space Charge," Proc. 2011 Part. Accel. Conf., New York, NY, pp. 1657-1658.

R. Secondo, J.-L. Vay, and M. Venturini, "Analysis of Numerical Noise in Particle-in-Cell Simulations of Single-Bunch Transverse Instabilities and Feedback in the CERN SPS," Proc. 2012 Internat. Part. Accel. Conf., New Orleans, LO, pp. 2888-2890.

W. M. Sharp, A. Friedman, D. P. Grote, J. J. Barnard, R. H. Cohen, M. A. Dorf, S. M. Lund, L. J. Perkins, M. R. Terry, B. G. Logan, F. M. Bieniosek, A. Faltens, E. Henestroza, J.-Y. Jung, J. W. Kwan, E. P. Lee, S. M. Lidia, P. A. Ni, L. L. Reginato, P. K. Roy, P. A. Seidl, J. H. Takakuwa, J.-L. Vay, W. L. Waldron, R. C. Davidson, E. P. Gilson, I. D. Kaganovich, H. Qin, E. Startsev, I. Haber, R. A. Kishek, and A. E. Koniges, "Inertial Fusion Driven by Intense Heavy-Ion Beams," paper associated with invited tutorial, Proc. 2011 Part. Accel. Conf., New York, NY, pp. 1386-1393.

J.-L. Vay, P. A. Seidl, A. Friedman, and D. P. Grote, "Recent Developments and Applications of the Beam Simulation Code Warp," Proc. 2012 Internat. Part. Accel. Conf., New Orleans, LO, pp. 3957-3959.

Frischknecht | Amalie

T. M. Alam, J. E. Jenkins, D. S. Bolintineanu, M. J. Stevens, A. L. Frischknecht, C. F. Buitrago, K. I. Winey, K. L. Opper, and K. B. Wagener, "Heterogeneous coordination environments in lithium-neutralized ionomers identified using 1H and 7Li MAS NMR," Materials 5, 1508 (2012).

Fu | Guoyong

(1) Cai, Huishan; Fu, Guoyong, ?Hybrid simulation of energetic particle effects on tearing modes in tokamak plasmas?, PHYSICS OF PLASMAS 19, 072506 (2012)

(2) Lang, Jianying; Fu, Guo-Yong, ?Nonlinear simulation of toroidal Alfven eigenmode with microturbulence-induced radial diffusion?, PHYSICS OF PLASMAS 18, 5902 (2011)

Fujikawa | Brian

A. Gando et al. "Limits on Majoron-emitting double-beta decays of Xe-136 in the KamLAND-Zen experiment" Phys. Rev. C 86, 021601 (2012)

A. Gando et al. Measurement of the Double Beta Decay Half-life of 136 Xe in KamLAND-Zen??? Phys. Rev. C 85, 045504 (2012)

A. Gando et al. A study of extraterrestrial anti-neutrino sources with the KamLAND detector, Astrophysical Journal 745, 193 (2011)

Fung | Inez

Liu, J., I. Fung, E. Kalnay, J.-S. Kang, E. T. Olsen, and L. Chen (2012), Simultaneous assimilation of AIRS Xco2 and meteorological observations in a carbon climate model with an ensemble Kalman filter, J. Geophys. Res., 117, D05309, doi:10.1029/2011JD016642

Furman | Miguel

- SIMULATIONS OF BEAM INSTABILITIES FOR THE RECOMMENDATION OF AN ILC DAMPING RING M. T. F. Pivi, T. Raubenheimer, L. Wang, K. Ohmi, A. Wolski et al. accepted for publication to Physical Review ST Accel. Beams (2012) but still working on it

- C-MAD: A PARALLEL SELF-CONSISTENT SIMULATION CODE FOR COLLECTIVE BEAM INSTABILITIES M. T. F. Pivi In preparation for submission to Physical Review ST Accel. Beams Journal, (2012)

- ANALYSIS OF BEAM ION INSTABILITY WITH REALISTIC OPTICS AND MULTIPLE GAS SPECIES L. Wang, M. Pivi and T. O. Raubenheimer submited to Physical Review ST Accel. Beams Journal, (2012)

Galli | Giulia

"Dispersion of Single Walled Carbon Nanotubes in Amidine Solvents", S. N. Barman, D. Pan, M. Vosgueritchian, A. P. Zoombelt, G. Galli and Z. Bao, Nanotechnology 23, 344011 (2012).

"Vibrational Properties of Alkyl Monolayers on Si(111) Surfaces: predictions from ab-initio calculations", Yan Li and Giulia Galli, Appl. Phys. Lett. 100, 071605 (2012).

"Improving accuracy and efficiency of calculations of photoemission spectra within many-body perturbation theory", Huy-Viet Nguyen, T. Anh Pham, Dario Rocca, and Giulia Galli, Phys. Rev. B 85, 081101(R) 2012.

"Microscopic origin of the reduced thermal conductivity of silicon nanowires", Yuping He and Giulia Galli, Phys. Rev. Lett. 108, 215901 (2012).

Geddes | Cameron

G. R. Plateau, C. G. R. Geddes, D. B. Thorn, M. Chen, C. Benedetti, E. Esarey, A.J. Gonsalves, N.H. Matlis, K. Nakamura, C.B. Schroeder, S. Shiraishi, T. Sokollik, J. van Tilborg, Cs. Toth, S. Trotsenko, T.S. Kim, M. Battaglia, Th. Stoehlker, and W. P. Leemans, "Low-emittance electron bunches from a laser-plasma accelerator measured using single-shot X-ray spectroscopy," PRL 109, 064802 (2012).

M. Chen, E. Esarey, C.B. Schroeder, C.G.R. Geddes, and W.P. Leemans, ?Theory of ionization-induced trapping in laser-plasma accelerators?, Phys. Plasmas, 19, 033101 (2012).

M. Chen, E. Cormier-Michel, C.G.R. Geddes, D.L. Bruhwiler, L.L. Yu, E. Esarey, C.B. Schroeder, W.P. Leemans, ?Numerical modeling of laser tunneling ionization in explicit particle in cell codes,? submitted to JCP, 2012.

J.-L. Vay, C.G.R. Geddes, E. Esarey, C.B. Schroeder, W.P. Leemans, E. Cormier-Michel, D.P. Grote (2011) ?Modeling of !0 GeV-1 TeV laser-plasma accelerators using Lorentz-boosted simulations?, Physics of Plasmas, 18, 123103 (2011).

B.M. Cowan, D.L. Bruhwiler, J.R. Cary, E. Cormier-Michel, C.G.R. Geddes, ?Generalized algorithm for control of numerical dispersion in explicit time-domain electromagnetic simulations,? submitted to JCP,

O. R?bel, C.G.R. Geddes, M. Chen, E. Cormier-Michel, E. W. Bethel, ?Feature based analysis of plasma based particle acceleration data,? submitted to IEEE Trans. Vis. Comp. Graphics, 2012.

Gerber | Robert

- S. Rudic;, H.-B. Xie, R.B. Gerber and J.P. Simons; "Protonated Sugars: Vibrational Spectroscopy and Conformational Structure of Protonated O-Methyl beta-D-Galactopyranoside.", Molecular Physics (D.R. Herschbach Festschrift), 110, 1609-1615 (2012).

- M. Pincu and R.B. Gerber; "Hydration of Cellobiose: Structure and Dynamics of Cellobiose-(H2O)n, n=5-25."; Chem. Phys. Lett. 531, 52-58 (2012).

- H-B Xie, L. Jin, S. Rudic, J.P. Simons, and R.B. Gerber; "Computational Studies of Protonated beta-D-galactose and its Hydrated Complex: Structures, Interactions, Proton Transfer Dynamics, and Spectroscopy."; J. Phys. Chem. B 116, 4851-59 (2012).

- L. Jin, J. P. Simons and R.B. Gerber; "Monossaccharide-Water Complexes: Vibrational Spectroscopy and Anharmonic Potentials."; J. Phys. Chem. A (Festschrift for J. Manz)2012 (in press).

- H.-B. Xie and R.B. Gerber; "Interaction and Reaction of Hydroxyl Ion with beta-D-Galacatose and Its Hydrated Complex: An Ab initio Molecular Dynamics Study."; Phys. Chem. Chem. Phys. (Communication)2012 (in press).

- J. Lin and R.B. Gerber; "Migration and Chemical Reaction of H+ in Protonated beta-Galactose."; (accepted in PCCP 2012): http://pubs.rsc.org/en/content/articlepdf/2012/cp/c2cp41766a)

Gerhardt | Lisa

"An Absence of Neutrinos Associated with Cosmic Ray Acceleration in Gamma-Ray Bursts," R. Abbasi et al., Nature 484:351 (2012).

"A Search for UHE Tau Neutrinos with IceCube," R. Abbasi et al., Phys Rev. D 86:022005 (2012).

"Multi-year Search for Dark Matter Annihilations in the Sun with the AMANDA-II and IceCube Detectors," R. Abbasi et al., Phys. Rev. D 85:042002, (2012).

"Searching for Soft Relativistic Jets in Core-collapse Supernovae with the IceCube Optical Follow-up Program," R. Abbasi et al., Astron. and Astroph. 539:A60 (2012).

"Observation of an Anisotropy in the Galactic Cosmic Ray Arrival Direction at 400 TeV with IceCube," R. Abbasi et al., Astrophy. Jour. 746:33 (2012).

"Searches for Periodic Neutrino Emission from Binary Systems with 22 and 40 Strings of IceCube," R. Abbasi et al., Astrophys. Jour. 748: 118 (2012).

"Neutrino Analysis of the September 2012 Crab Nebula Flare and Time-integrated Constraints on Neutrinos from the Crab using IceCube," R. Abbasi et al., Astrophys. Jour. 745:45 (2012).

Gezerlis | Alexandros

* Quantum Monte Carlo Approaches to Nuclear and Atomic Physics J. Carlson, Stefano Gandolfi, and Alexandros Gezerlis To appear in Prog. Theor. Exp. Phys.

* Effective-Range Dependence of Resonantly Interacting Fermions Michael McNeil Forbes, Stefano Gandolfi, and Alexandros Gezerlis To appear in Phys. Rev. A

* Energy spectrum and effective mass using a non-local 3-body interaction Alexandros Gezerlis and G. F. Bertsch Phys. Rev. C 85, 037303 (2012)

* Phase separation in low-density neutron matter Alexandros Gezerlis and Rishi Sharma Phys. Rev. C 85, 015806 (2012)

Ghan | Steven

Wang, M., S. Ghan, X. Liu, L?Ecuyer, K. Zhang, H. Morrison, M. Ovchinnikov, R. Easter, R. Marchand, D. Chand, Y. Qian, and J. E. Penner, 2012: Strong constraints on cloud lifetime effects of aerosol using satellite observations. Geophys. Res. Lett., doi:10.1029/2012GL052204.

Ghosh | Gautam

1. ???First-principles study of cementite (M$_3$C with M=Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W and Zr): Structural properties, stability, and electronic structure???, G. Ghosh and C. Wolverton, submitted to Computational Materials Science, 2012.

2. ???First-principles study of cementite (M$_3$C with M=Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W and Zr). I: Elastic constants, elastic anisotropy, and isotropic elastic moduli???, G. Ghosh and C. Wolverton, submitted to Acta Materialia, 2012.

3. ???First-principles study of cementite (M$_3$C with M=Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W and Zr). II: Thermodynamic properties???, G. Ghosh and C. Wolverton, submitted to Acta Materialia, 2012.

Gibson | John

D. Rios, M. C. Michelini, A. F. Lucena, J. Marcalo, J. K. Gibson,"On the Origins of Faster Oxo-Exchange for Uranyl(V) versus Plutonyl(V)," J. Am. Chem. Soc., 134 (2012) 15488-15496.

D. Rios, M. C. Michelini, A. F. Lucena, J. Marcalo, T. H. Bray, J. K. Gibson, "Gas-Phase Uranyl, Neptunyl and Plutonyl: Hydration and Oxidation Studied by Experiment and Theory," Inorganic Chemistry, 51 (2012) 6603-6614.

M. Santos, M.C. Michelini, C. Lourenco, J. Marcalo, J.K. Gibson, M.C. Oliveira, "Gas-Phase Oxidation Reactions of Ta2+ - Synthesis and Properties of TaO2+ and TaO22+," J. Phys. Chem. A, 16 (2012) 3534-3540.

Gohar | Yousry

A Talamo1 and Y.Goharar, ?Neutronics Performance of Pebble Fuel for 233U Production in Fusion Driven Systems,? Transaction of American Nuclear Society November, 20112.

Gordon | Daniel

1. D.F. Gordon and B. Hafizi, "Time dependent schroedinger equation on arbitrary structured grids: application to photoionization," J. Comp. Phys. 231, 6349 (2012)

2. M.H. Helle, D.F. Gordon, D. Kaganovich, A. Ting, "Extending electro-optic detection to ultrashort electron beams," Phys. Rev. ST/AB 15, 052801 (2012)

Gratta | Giorgio

M. Auger, et al. (EXO Collaboration), Search for Neutrinoless Double-Beta Decay in 136Xe with EXO-200, Physical Review Letters, 109, 032505 (2012)

Greeley | Jeffrey

1. Liu, B. and Greeley, J.P. Density Functional Theory Study of C-O Bond Scission and Selectivity Considerations in Glycerol Decomposition on Pt(111). Topics in Catalysis 2012, 55, 280-289.

Greene | Chris

1) N. Douguet, A.E. Orel, and V. Kokoouline Breaking a tetrahedral molecular ion with electrons: Study of NH4+ J. Phys. B: At. Mol. Opt. Phys. 45, 051001 [6pp] (2012) doi:10.1088/0953-4075/45/5/051001 iopselect

2) M. Ayouz, I. Mikhailov, D. Babikov, M. Raoult, S. Galtier, O. Dulieu, V. Kokoouline Potential energy and dipole moment surfaces of HCO- for the search of H- in the interstellar medium J. Chem. Phys. 136, 224310 [9pp] (2012) doi: 10.1063/1.4724096

3) N. Douguet, A.E. Orel, C.H. Greene, and V. Kokoouline Theory of dissociative recombination of highly-symmetric polyatomic ions Phys. Rev. Lett. 108, 023202 [5pp], (2012) doi:10.1103/PhysRevLett.108.023202

Grest | Gary

Dong Meng, Sanat K. Kumar, J. Matthew D. Lane and Gary S. Grest, Effective Interactions between Grafted Nanoparticles in a Polymer Matrix, Soft Matter 8, 5002 (2012).

Shengfeng Cheng and Gary S. Grest, Structure and Diffusion of Nanoparticles Floating at the Liquid-Vapor Interfaces: A Molecular Dynamics Study, Journal of Chemical Physics 136, 214702 (2012).

Fully Atomistic Simulations of the Response of Silica Nanoparticle Coatings to Alkane Solvents, Brandon I. Peters, J. Matthew D. Lane, Ahmed E. Ismail, and Gary S. Grest, Langmuir 28, 17443 (2012).

Universal Viscosity Behavior of Polymer Nanocomposites, Jagannathan T. Kalathi, Gary S. Grest, and Sanat K. Kumar, Physical Review Letters 109, 198301 (2012).

Grossman | Jeffrey

[1] M. Bernardi, et al., Nanocarbon-Based Photovoltaics. ACS Nano 2012. Published on-line (DOI:

[2] M. Bernardi, M. Palummo, and J.C. Grossman, Optoelectronic Properties and Excitons in Hybridized Boron Nitride and Graphene Hexagonal Monolayers. Physical Review Letters 2012, 108, 226805.

[3] M. Bernardi, M. Palummo, and J.C. Grossman, Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells. Submitted to ACS Nano 2012. Pre-print available at

[4] Alexie M. Kolpak and Jeffrey C. Grossman, Azobenzene-Functionalized Carbon Nanotubes As High- Energy Density Solar Thermal Fuels, Nano Lett. 11, 3156-3162 (2011)

[5] J. Kim, J.-H. Lee, and J. C. Grossman, Thermal Transport in Functionalized Graphene, ACS Nano, in press (2012).

[6] Cohen-Tanugi, D.; Grossman, J. C., Water Desalination Across Nanoporous Graphene, Nano Letters, 2012, 120612145257009.

Guo | Hua

1. S. Lin, D. Xie, and H. Guo, J. Phys. Chem. C., 115, 20583 (2011). Pathways of methanol steam reforming on PdZn and comparison with Cu.

2. C. Xie, A. Li, D. Xie, and H. Guo, J. Chem. Phys., 135, 164312 (2011), State-to-state quantum dynamics of the N(4S) + OH(X2Π) → H(2S) +

3. J. Daranlot, M. Jorfi, C. Xie, A. Bergeat, M. Costes, P. Caubet, D. Xie, H. Guo, P. Honvault, K. M. Hickson, Science, 334, 1538 (2011), Revealing atom ? radical reactivity at low temperature through the N + OH reaction. (Featured in Science and C&E News, Dec, 2011)

4. J. Ma, D. Xu, H. Guo, V. Ting, M. E. Kellman, J. Chem. Phys., 136, 014304 (2012), Isotope effect in normal-to-local transition of acetylene bending

5. B. Jiang, D. Xie, and H. Guo, J. Chem. Phys., 136, 034302 (2012), State- to-state photodissociation dynamics of triatomic molecules: H2O in its B band.

6. J. Li, Y. Wang, B. Jiang, J. Ma, R. Dawes, D. Xie, J. M. Bowman, and H. Guo, J. Chem. Phys., 136, 041103 (2012), Communication: A chemically accurate potential energy surface for the HO + CO → H + CO2 reaction. (Top 20 most article on J. Chem. Phys., January and February 2012)

7. H. Guo, Theo. Chem. Acc., 131, 1077 (2012), Theoretical characterization of reaction dynamics in the gas phase and at interfaces (Editorial, 50th anniversary issue).

8. H. Guo, Int. Rev. Phys. Chem., 31, 1 (2012), Quantum dynamics of complex-forming reactions (invited review, featured on cover, and one of the most read articles in 2012).

9. S. Lin, D. Xie, and H. Guo, J. Mole. Catal. A, 356, 165 (2012), First- principles study of the methyl formate pathway of methanol steam reforming on PdZn(111) with comparison to Cu(111).

10. J. Li, C. Xie, J. Ma, Y. Wang, R. Dawes, D. Xie, J. M. Bowman, H. Guo, J. Phys. Chem. A, 116, 5057-5067 (2012), Quasi-classical dynamics of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface.

11. X. Zhu, J. Ma, D. R. Yarkony, and H. Guo, J. Chem. Phys., 136, 234301 (2012), Computational determination of state absorption spectrum of NH3 and ND3 using a new quasi diabatic representation of the and states and full six dimensional quantum dynamics.

12. B. Jiang, X. Ren, D. Xie, and H. Guo, Proc. Natl. Acad. Sci. USA., 109, 10224 (2012), Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation.

13. C. Xie, J. Li, D. Xie, and H. Guo, J. Chem. Phys., 137, 024308 (2012), Quasi-classical trajectory studies of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface.

14. J. Ma, J. Li, and H. Guo, Phys. Rev. Lett., 109, 063202 (2012), Tunneling facilitated dissociation to H + CO2 in HOCO- photodetachment.

15. J. Ma, H. Guo, R. Dawes, Phys. Chem. Chem. Phys., 14, 12090 (2012), Low temperature rat constants for the N + CN → N2 + C reaction: two- quantum capture calculations on an accurate potential energy surface.

16. J. Ma, J. Li, H. Guo, J. Phys. Chem. Lett., submitted, Quantum dynamics of the HO + CO → H + CO2 reaction on an accurate potential energy surface.

Hammond | Jeff

J. Dinan, P. Balaji, J. R. Hammond, Sriram Krishnamoorthy, and V. Tipparaju, "Supporting the Global Arrays PGAS Model Using MPI One-Sided Communication," Proc. 26th Intl. Parallel and Distributed Processing Symp. (IPDPS), 2012. (http://www.mcs.anl.gov/publications/paper_detail.php?id=1535)

Haranczyk | Maciej

R.L. Martin, B. Smit, M. Haranczyk - "Addressing challenges of identifying geometrically diverse sets of crystalline porous materials" - Journal of Chemical Information and Modeling 52 (2012) 308-318

T.F. Willems, C.H. Rycroft, M. Kazi, J.C. Meza, M. Haranczyk - "Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials" - Microporous and Mesoporous Materials 149 (2012) 134-141

R.L. Martin, T.F. Willems, L-C. Lin, J. Kim, J. Swisher, B. Smit, M. Haranczyk - "Similarity-driven Discovery of Porous Materials for Adsorption-based Separations" - ChemPhysChem, in press

Harkay | Katherine

"Anomalous work function anisotropy in ternary acetylides" by J.Z. Terdik, K. Nemeth, K.C. Harkay, J.H. Terry, Jr, L. Spentzouris, D. Velazquez, R. Rosenberg, G. Srajer, Physical Review B, 86, 035142 (2012).

Harmon | Bruce

"Directed-assembly of Ru nanoclusters on Ru(0001)-supported graphene: STM studies and atomistic modeling", Albert K. Engstfeld, Harry E. Hoster, and R. Juergen Behm, Lyle D. Roelofs, Xiaoje Liu and Cai-Zhuang Wang, Yong Han, and James W. Evans, Phys. Rev. B 86, 085442 (2012).

"Effect of Oxygen on the Stability of Ag islands on Si(111)-(7x7)", Dahai Shao, Xiaojie Liu, Ning Lu, C.-Z. Wang, Kai-Ming Ho, M.C. Tringides and P.A. Thiel, Surf. Sci. 606, 1871 (2012).

"Growth and stability of metal islands on graphene", Xiaojie Liu, Myron Hupalo, Cai-Zhuang Wang, Wen-Cai Lu, Patricia A. Thiel, Kai-Ming Ho, and Michael C. Tringides, Phys. Rev. B 86, 081414(R) (2012)

"High Island Densities and Long Range Repulsive Interactions: Fe on Epitaxial Graphene", S. M. Binz, M. Hupalo, X. J. Liu, C. Z. Wang, W. C. Lu, P. A. Thiel, K. M. Ho, E. H. Conrad, M. C. Tringides, Phys. Rev. Lett., 109, 026103 (2012).

"Metals on Graphene: Correlation between adatom adsorption behavior and growth morphology", X. J. Liu, C. Z. Wang, M. Hupalo, Y. X. Yao, W. C. Lu, M. C. Tringedes, K. M. Ho, Phys. Chem. Chem. Phys., 14, 9157 (2012).

"Fe-Fe adatom interaction and growth morphology on graphene", Xiaojie Liu, C. Z. Wang, M. Hupalo, Wen-Cai Lu, P. A. Thiel, K. M. Ho, and M. C. Tringides, Phys. Rev. B 84, 235446 (2011).

"Coverage-dependent Collective Diffusion of Dense Pb Wetting Layer on Si(111)", L. Huang, C. Z. Wang, M. Z. Li, and K. M. Ho, Phys. Rev. Lett. 108, 026101 (2012).

Harmon | Bruce

1. Min Cai, Zhuo Ye, Teng Xiao, Rui Liu, Ying Chen, Robert W. Mayer, Rana Biswas, Kai-Ming Ho, Ruth Shinar, and Joseph Shinar, ?Extremely efficient indium-tin-oxide-free green phosphorescent organic light-emitting diodes,? Advanced Materials 24, 1-6 (2012) (Impact factor=10.88). DOI: 10.1002/adma.201202035.

2. R. Biswas, C. Xu, S. Pattnaik, J. Bhattacharya, N. Chakravarty, V. Dalal, "Photonic and Plasmonic Crystal based Enhancement of Solar Cells- Overcoming the Lambertian Classical 4n2 Limit" Materials Research Society 1426 (2012) . MRSS12-1426-A23-01(invited).

3. R. Biswas, C. Xu, ?Photonic and Plasmonic Crystal based Enhancement of Solar Cells- Theory of Overcoming the Lambertian Limit,? Journal of Non-Crystalline Solids 358, 2289-2294(2012), S0022-3093(11)00721-6. doi: 10.1016/j.jnoncrysol.2011.12.011

4. Chun Xu, R. Biswas, K.-M. Ho, ?Emission enhancement in nanowire arrays?, Optics Communications (accepted).

Harris | Charles

J. P. Lomont, S. C. Nguyen, C. B. Harris. "Ultrafast TRIR and DFT sttudies of the photochemical dynamics of Co4(CO)12 in solution" Organometallics 2012, 31,

S. C. Nguyen, J. P. Lomont, M. C. Zoerb, A. D. Hill, J. P. Schlegel, C. B. Harris. "Chemistry of the triplet 14-electron complex, Fe(CO)3, in solution studied by ultrafast time-resolved IR spectroscopy" Organometallics 2012, 31,

J. P. Lomont, S. C. Nguyen, C. B. Harris. "Ultrafast studies of stannane activation by triplet organometallic photoproducts" Organometallics 2012, 31,

J. P. Lomont, S. C. Nguyen, M. C. Zoerb, A. D. Hill, J. P. Schlegel, C. B. Harris. "Observation of a short-lived triplet precursor in CpCo(CO) catalyzed alkyne cyclotrimerization" Organometallics 2012, 31, 3582-3587.

J. P. Lomont, S. C. Nguyen, J. P. Schlegel, M. C. Zoerb, A. D. Hill, C. B. Harris. "Ultrafast observation of a solvent dependent spin state equilibrium in CpCo(CO)" J. Am. Chem. Soc. 2012, 134, 3120-3126.

Head-Gordon | Teresa

1. D. J. Wales and T. Head-Gordon (2012). Evolution of the potential energy landscape with static pulling force for two model proteins. J. Phys. Chem. B in press.

2. T. Head-Gordon, R. M. Lynden-Bell, J. Dowdle, P. J. Rossky (2012). Predicting solubility of hard spheres: How far is the Gaussian approximation valid? Phys. Chem. Chem. Phys 14 (19), 6996 ? 7004.

3. P. S. Nerenberg, B. Jo, C. So, A. Tripathy, T. Head-Gordon (2012). Optimizing protein-solvent force fields to reproduce solvation free energies. J. Phys. Chem. B 116 (15), 4524?4534

4. N. Liguori, P. S. Nerenberg, T. Head-Gordon (2012). Reactive Aβ42 n-terminal exposure depends on age-dependent cholesterol asymmetries. Submitted

5. K. A. Ball, A. Phillips, D. E. Wemmer & T. Head-Gordon (2012). Comparison of the intrinsically disordered amyloid-b 40 and 42 peptides. Submitted.

6. T. Vazina, K. A. Ball, H. Lu, T. Head-Gordon, M-M. Poo, D. V. Schaffer (2012). Efficient derivation of cortical glutamatergic neurons from human pluripotent stem cells: A model to study Alzheimer?s disease. Submitted.

7. R. M. Lynden-Bell, N. Giovambattista, P. G. Debenedetti, T. Head-Gordon, P. J. Rossky (2011). Hydrogen bond strength and network effects on hydration of nonpolar molecules. Phys. Chem. Chem. Phys. 13 (7), 2748 ? 2757.

8. P. S. Nerenberg & T. Head-Gordon (2011). Optimizing protein-solvent force fields to reproduce intrinsic conformational preferences of model peptides. J. Chem. Theory Comput 7 (4), 1220-1230

9. D. Lambrecht, G. N. I. Clark, T. Head-Gordon, M. Head-Gordon (2011). Simulated photoelectron spectra of CN(H2O)-− via quasiclassical molecular dynamics. J. Phys. Chem. A 115 (23), 5928?5935.

10. K. A. Ball, A. Phillips, P. S. Nerenberg, N. L. Fawzi, D. E. Wemmer & T. Head-Gordon (2011). Homogeneous and heterogeneous tertiary structure ensembles of amyloid-β peptides. Biochemistry, 50 (35), 7612-7628.

11. D. Lambrecht, G. N. I. Clark, T. Head-Gordon, M. Head-Gordon (2011). Exploring the rich energy landscape of sulfate-water clusters via a joint molecular mechanics and ab initio approach. J. Phys. Chem. A (Pavel Hobza Festschrift) 115(41), 11438-11454

12. C. Peng & T. Head-Gordon (2011). Auto-inhibition dynamical mechanism in AMP-activated protein kinase. PLoS Comput Biol 7(7): e1002082. doi:10.1371/journal.pcbi.1002082

13. M. Lin and T. Head-Gordon (2011). Reliable protein structure refinement using a physically derived energy function. J. Comp. Chem. 32, 709-717.

Head-Gordon | Martin

Patel A. J., P. Varilly, S. N. Jamadagni, M. Hagan, D. Chandler and S. Garde, 'Sitting at the edge: How biomolecules use hydrophobicity to tune their interactions and function' J. Phys. Chem. B 116, 2498-

2503 (2012).

Limmer, D. T., and D. Chandler, 'Phase diagram of supercooled water confined to hydrophilic nanopores,' J. Chem. Phys. 137, 045509.1-11 (2012).

J Gomes, Joseph, Zimmerman, Paul M., Head-Gordon, Martin, Bell, Alexis T., "Accurate Prediction of Hydrocarbon interactions with Zeolites Utilizing improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol," JOURNAL OF PHYSICAL CHEMISTRY C, 116, 29, 1932-7447 (2012)

Sundstrom, Eric J.,Yang, Xinzheng, Thoi, V. Sara, Karunadasa, Hemamala I. , Chang, Christopher J., Long, Jeffrey R., Head-Gordon, Martin, "Computational and Experimental Study of the Mechanism of Hydrogen Generation from Water by a Molecular Molybdenum-Oxo Electrocatalyst," JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 11, 5233 (2012)

Azar, R. Julian, Head-Gordon, Martin, "An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level," JOURNAL OF CHEMICAL PHYSICS, 136, 2, 024103 (2012)

Young, Ryan M., Azar, R. Julian, Yandell, Margaret A., King, Sarah B., Head-Gordon, Martin, Neumark, Daniel M., "Iodide solvation in tetrahydrofuran clusters: I-(THF)(n)(1 <= n <= 30)," MOLECULAR PHYSICS, 110, 15-16, 1787 (2012)

Mak, Adrian M., Lawler, Keith V., Head-Gordon, Martin, "Approximate spin-projected broken symmetry energies from optimized orbitals that are nrestricted in active pairs" CHEMICAL PHYSICS LETTERS, 515, 1-3, 173 (2011)

Parkhill, John A., Azar, Julian, Head-Gordon, Martin, "The formulation and performance of a perturbative correction to the perfect quadruples model" JOURNAL OF CHEMICAL PHYSICS, 134, 15. 154112 (2011)

J. Kim, J. Rodgers, M. Athenes, B. Smit - "Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?", Journal of Chemical Theory and Computation, vol.10, 3208, 2011.

J. Kim, R.L. Martin, O. Ruebel, M. Haranczyk, B. Smit - "High-throughput Characterization of Porous Materials Using Graphics Processing Units", Journal of Chemical Theory and Computation, vol.8, 1684,

J. Kim, B. Smit - "Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials", Journal of Chemical Theory and Computation, vol.8, 2336, 2012.

L.-C. Lin, A. Berger, R.L. Martin, J. Kim, J. Swisher, K. Jariwala, C. Rycroft, A. Brown, M. Deem, M. Haranzyk, B. Smit - "In Silico Screening of Carbon Capture Materials", Nature Materials, vol.11, 633,

A. Dzubak, L.-C. Lin, J. Kim, J. Swisher, R. Poloni, S. Maximoff, B. Smit, L. Gagliardi - "Ab initio Carbon Capture in Open-site Metal Organic Frameworks", Nature Chemistry. doi:10.1038/nchem.1432, 2012.

J. Kim, L.-C. Lin, R.L. Martin, J. Swisher, M. Haranczyk, B. Smit - "Large Scale Computational Screening of Zeolites for Ethane/Ethene Separation", Langmuir, vol.28, 11914, 2012.

Head-Gordon | Teresa

Wales DJ and Head-Gordon T. Evolution of the potential energy landscape with static pulling force for two model proteins. J. Phys. Chem. B 2012; in press.

Head-Gordon T, Lynden-Bell RM, Dowdle J, and Rossky PJ. Predicting solubility of hard spheres: How far is the Gaussian approximation valid? Phys. Chem. Chem. Phys 2012; 14:6996-7004.

Nerenberg PS, Jo B#, So C#, Tripathy A#, and Head-Gordon T. Optimizing solute-water van der Waals interactions to reproduce solvation free energies. J. Phys. Chem. B 2012; 116:4524-4534.

Lynden-Bell RM, Giovambattista N, Debenedetti PG, Head-Gordon T, and Rossky PJ. Hydrogen bond strength and network effects on hydration of nonpolar molecules. Phys. Chem. Chem. Phys. 2011; 13:2748-2757.

# Undergraduate student author.

Head-Gordon | Teresa

1. D. J. Wales and T. Head-Gordon (2012). Evolution of the potential energy landscape with static pulling force for two model proteins. J. Phys. Chem. B in press.

5. T. Head-Gordon, R. M. Lynden-Bell, J. Dowdle, P. J. Rossky (2012). Predicting solubility of hard spheres: How far is the Gaussian approximation valid? Phys. Chem. Chem. Phys 14 (19), 6996 ? 7004.

6. P. S. Nerenberg, B. Jo, C. So, A. Tripathy, T. Head-Gordon (2012). Optimizing protein-solvent force fields to reproduce solvation free energies. J. Phys. Chem. B 116 (15), 4524?4534

7. R. M. Lynden-Bell, N. Giovambattista, P. G. Debenedetti, T. Head-Gordon, P. J. Rossky (2011). Hydrogen bond strength and network effects on hydration of nonpolar molecules. Phys. Chem. Chem. Phys. 13 (7), 2748 ? 2757.

8. P. S. Nerenberg & T. Head-Gordon (2011). Optimizing protein-solvent force fields to reproduce intrinsic conformational preferences of model peptides. J. Chem. Theory Comput 7 (4), 1220-1230

9. D. Lambrecht, G. N. I. Clark, T. Head-Gordon, M. Head-Gordon (2011). Simulated photoelectron spectra of CN(H2O)-− via quasiclassical molecular dynamics. J. Phys. Chem. A 115 (23), 5928?5935.

10. K. A. Ball, A. Phillips, P. S. Nerenberg, N. L. Fawzi, D. E. Wemmer & T. Head-Gordon (2011). Homogeneous and heterogeneous tertiary structure ensembles of amyloid-β peptides. Biochemistry, 50 (35), 7612-7628.

11. D. Lambrecht, G. N. I. Clark, T. Head-Gordon, M. Head-Gordon (2011). Exploring the rich energy landscape of sulfate-water clusters via a joint molecular mechanics and ab initio approach. J. Phys. Chem. A (Pavel Hobza Festschrift) 115(41), 11438-11454

12. C. Peng & T. Head-Gordon (2011). Auto-inhibition dynamical mechanism in AMP-activated protein kinase. PLoS Comput Biol 7(7): e1002082. doi:10.1371/journal.pcbi.1002082

13. M. Lin and T. Head-Gordon (2011). Reliable protein structure refinement using a physically derived energy function. J. Comp. Chem. 32, 709-717.

Held | Eric

A. Spencer, J.-Y. Ji and E. D. Held, A Finite Element/Fourier Treatment of the Fokker-Planck Equation, JCP,Volume 231 Issue 18, July, 2012 Pages 6192-6206

Henkelman | Graeme

K.-S. Park, P. Xiao, S.-Y. Kim, A. Dylla, Y.-M. Choi, G. Henkelman, K. J. Stevenson, and J. B. Goodenough, Enhanced charge-transfer kinetics by anion surface modification of LiFePO4, Chem. Mater. 24, 3212-3218

A. G. Dylla, P. Xiao, G. Henkelman, and K. J. Stevenson, Morphological dependence of lithium insertion in nanocrystalline TiO2(B) nanoparticles and nanosheets, J. Phys. Chem. Lett. 3, 2015-2019 (2012).

G. K. P. Dathar, D. Sheppard, K. J. Stevenson and G. Henkelman, Calculations of Li ion diffusion in olivine phosphates, Chem. Mater. 23, 4032-4037 (2011).

Y. Lu, J. B. Goodenough, G. K. P. Dathar, G. Henkelman, J. Wu, and K. J. Stevenson, Behavior of Li guest in KNb5O13 host with one-dimensional tunnels and multiple interstitial sites, Chem. Mater. 23, 3210-3216

Henkelman | Graeme

[1] H.-Y. Kim and G. Henkelman, CO oxidation at the interface between doped-CeO2 and supported Au nanoparticles, J. Phys. Chem. Lett. 3, 2194-2199 (2012).

[2] H.-Y. Kim, J.-N. Park, G. Henkelman, and J.-M. Kim, Design of highly-nanodispersed Pd-MgO/SiO2 composite catalyst with multifunctional activity for CH4 reforming Chem. Sus. Chem. 5, 1474-1481

[3] E. Carino, H.-Y. Kim, G. Henkelman, and R. M. Crooks, Site-selective Cu deposition on Pt dendrimer- encapsulated nanoparticles: Correlation of theory and experiment, J. Am. Chem. Soc. 134, 4153-4162

[4] D. F. Yancey, L. Zhang, R. M. Crooks, and G. Henkelman, Au@Pt dendrimer encapsulated as model electrocatalysts for comparison of experiment and theory, Chem. Sci. 3, 1033-1040 (2012).

[5] H.-Y. Kim, H.-M. Lee, and G. Henkelman, CO oxidation mechanism on CeO2 supported Au nanoparticles, J. Am. Chem. Soc. 134, 1560-1570 (2012).

[6] J.-H. Ryu, S.-S. Han, D.-H. Kim, G. Henkelman, and H.-M. Lee, Ligand-induced structural evolution Pt55 nanoparticles: Amine versus thiol, ACS Nano 5, 8515-8522 (2011).

[7] M. Welborn, W. Tang. J. Ryu, V. Petkov, and G. Henkelman, A combined density functional and x-ray diffraction study of Pt nanoparticle structure, J. Chem. Phys. 135, 014503 (2011).

[8] W. Tang, L. Zhang, and G. Henkelman, Catalytic activity of Pd/Cu random alloy nanoparticles for reduction, J. Phys. Chem. Lett. 2, 1328-1331 (2011).

[9] C.-Y. Lu and G. Henkelman, The role of geometric relaxation in oxygen binding to metal J. Phys. Chem. Lett. 2, 1237-1240 (2011).

Heyden | Andreas

"Density functional theory study on the electronic structure of n- and p-type doped SrTiO3 at anodic solid oxide fuel cell conditions," S. Suthirakun, S. C. Ammal, G. Xiao, F. Chen, H.-C. zur Loye, A. Heyden, Phys. Rev. B 84, 205102

"Nature of Ptn/CeO2 (111) surface under Water-Gas Shift reaction conditions: A constrained ab initio thermodynamics study," S. Aranifard, S. C. Ammal, A. Heyden, J. Phys. Chem. C 116, 9029-9042 (2012).

"Theoretical Investigation of the Reaction Mechanism of the Decarboxylation and Decarbonylation of Propanoic Acid on Pd (111) Model Surfaces," J. Lu, S. Behtash, A. Heyden, J. Phys. Chem. C 116, 14328 (2012).

"Combined DFT and Microkinetic Modeling Study of Hydrogen Oxidation at the Ni/YSZ Anode of Solid Oxide Fuel Cells," S. C. Ammal, A. Heyden, J. Phys. Chem. Lett. 3, 2767 (2012).

"Obtaining Mixed Ionic/Electronic Conductivity in Perovskite Oxides in a Reducing Environment: A Computational Prediction for Doped SrTiO3," S. Suthirakun, S. C. Ammal, G. Xiao, F. Chen, K. Huang, H.-C. zur Loye, A. Heyden, Solid State Ionics. In press (2012).

Hinchliffe | Ian

Observation of a new particle in the search for the Standard Model Higgs boson with the ATLAS detector at the LHC Phys. Lett. B 716 (2012) 1-29 (Submitted: 2012/07/31 - Published Online 2012/08/31)

Characterisation and mitigation of beam-induced backgrounds observed in the ATLAS detector during the 2011 proton-proton run / ATLAS Collaboration This paper presents a summary of beam-induced backgrounds observed in the ATLAS detector and discusses methods to tag and remove background contaminated events in data. [...] arXiv:1303.0223 ; CERN-PH-EP-2012-313. - 2013. - 68 p.

A Particle Consistent with the Higgs Boson Observed with the ATLAS Detector at the Large Hadron Collider / ATLAS Collaboration Nearly 50 years ago, theoretical physicists proposed that a field permeates the universe and gives energy to the vacuum. This field was required to explain why some, but not all, fundamental particles have mass. [...] CERN-PH-EP-2012-303.- Geneva : CERN, 2012 - 8 p. - Published in : Science 338 (2012) 1576-1582 Fulltext:PDF (PDFA); External links: Supplementary Materials

Measurement of hard double-parton interactions in W(→lν)+ 2 jet events at s√=7 TeV with the ATLAS detector / ATLAS Collaboration The production of W bosons in association with two jets in proton-proton collisions at a centre-of-mass energy of s√=7 TeV has been analysed for the presence of double-parton interactions using data corresponding to an integrated luminosity of 36/pb, collected with the ATLAS detector at the LHC. [...] arXiv:1301.6872 ; CERN-PH-EP-2012-355. - 2013. - 46 p.

Search for long-lived, multi-charged particles in pp collisions at s√=7 TeV using the ATLAS detector / ATLAS Collaboration A search for highly ionising, penetrating particles with electric charges from |q| = 2e to 6e is performed using the ATLAS detector at the CERN Large Hadron Collider. [...] arXiv:1301.5272 ; CERN-PH-EP-2012-360. - 2013. - 20 p.

Search for single b*-quark production with the ATLAS detector at s√=7 TeV / ATLAS Collaboration The results of a search for an excited bottom-quark b* in pp collisions at s√=7 TeV, using 4.7/fb of data collected by the ATLAS detector at the LHC are presented. [...] arXiv:1301.1583 ; CERN-PH-EP-2012-344. - 2013. - 24 p

Multi-channel search for squarks and gluinos in s√=7 TeV pp collisions with the ATLAS detector / ATLAS Collaboration A search for supersymmetric particles in final states with zero, one, and two leptons, with and without jets identified as originating from b-quarks, in 4.7 fb-1 of s√=7 TeV pp collisions produced by the Large Hadron Collider and recorded by the ATLAS detector is presented. [...] arXiv:1212.6149 ; CERN-PH-EP-2012-330. - 2012. - 36 p.

A search for prompt lepton-jets in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration We present a search for a light (mass < 2 GeV) boson predicted by Hidden Valley supersymmetric models that decays into a final state consisting of collimated muons or electrons, denoted "lepton-jets". [...] arXiv:1212.5409 ; CERN-PH-EP-2012-319. - 2012. - 24 p.

Observation of Associated Near-side and Away-side Long-range Correlations in sNN‾‾‾‾√=5.02 TeV Proton-lead Collisions with the ATLAS Detector / ATLAS Collaboration Two-particle correlations in relative azimuthal angle (Δ−ϕ) and pseudorapidity (Δ−η) are measured in sNN‾‾‾‾√ = 5.02 TeV p+Pb collisions using the ATLAS detector at the LHC. [...] arXiv:1212.5198 ; CERN-PH-EP-2012-366. - 2012. - 18 p.

Search for charged Higgs bosons through the violation of lepton universality in ttˉ events using pp collision data at s√ = 7 TeV with the ATLAS experiment / ATLAS Collaboration In several extensions of the Standard Model, the top quark can decay into a bottom quark and a light charged Higgs boson H+,t→bH+, in addition to the Standard Model decay t→bW. [...] arXiv:1212.3572 ; CERN-PH-EP-2012-347. - 2012. - 43 p.

Search for a heavy narrow resonance decaying to eμ,eτ, or μτ with the ATLAS detector in s√ = 7 TeV pp collisions at the LHC / ATLAS Collaboration This letter presents the results of a search for a heavy particle decaying into an e±μ∓,e±τ∓, or μ±τ∓ final state in pp collisions at s√ = 7 TeV. [...] arXiv:1212.1272 ; CERN-PH-EP-2012-326. - 2012. - 33 p.

Measurement of Upsilon production in 7 TeV pp collisions at ATLAS / ATLAS Collaboration Using 1.8 fb-1 of pp collisions at a center-of-mass energy of 7 TeV recorded by the ATLAS detector at the Large Hadron Collider, we present measurements of the production cross sections of Upsilon(1S,2S,3S) mesons. [...] arXiv:1211.7255 ; CERN-PH-EP-2012-295. - 2012. - 32 p.

Measurement of the ttˉ production cross section in the tau+jets channel using the ATLAS detector / ATLAS Collaboration A measurement of the top quark pair production cross section in the final state with a hadronically decaying tau lepton and jets is presented. [...] arXiv:1211.7205 ; CERN-PH-EP-2012-328. - 2012. - 22 p.

Search for new phenomena in events with three charged leptons at a center-of-mass energy of 7 TeV with the ATLAS detector / ATLAS Collaboration A generic search for anomalous production of events with at least three charged leptons is presented. [...] arXiv:1211.6312 ; CERN-PH-EP-2012-310. - 2012. - 36 p.

Measurement of ZZ production in pp collisions at s√=7 TeV and limits on anomalous ZZZ and ZZγ couplings with the ATLAS detector / ATLAS Collaboration A measurement of the ZZ production cross section in proton-proton collisions at s√ = 7 TeV using data recorded by the ATLAS experiment at the Large Hadron Collider is presented. [...] arXiv:1211.6096 ; CERN-PH-EP-2012-318. - 2012. - 47 p.

Search for resonances decaying into top-quark pairs using fully hadronic decays in pp collisions with ATLAS at s√ = 7 TeV / ATLAS Collaboration A search for resonances produced in 7 TeV proton-proton collisions and decaying into top-quark pairs is described. [...] arXiv:1211.2202 ; CERN-PH-EP-2012-291. - 2012. - 35 p.

Measurement of isolated-photon pair production in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration The ATLAS experiment at the LHC has measured the production cross section of events with two isolated photons in the final state, in proton-proton collisions at s√ = 7 TeV. [...] arXiv:1211.1913 ; CERN-PH-EP-2012-300. - 2012. - 24 p.

Searches for heavy long-lived sleptons and R-Hadrons with the ATLAS detector in pp collisions at s√ = 7 TeV / ATLAS Collaboration A search for long-lived particles is performed using a data sample of 4.7 fb-1 from proton-proton collisions at a centre-of-mass energy s√ = 7 TeV collected by the ATLAS detector at the LHC. [...] arXiv:1211.1597 ; CERN-PH-EP-2012-236. - 2012. - 33 p.

Search for contact interactions and large extra dimensions in dilepton events from pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search for non-resonant new phenomena, originating from either contact interactions or large extra spatial dimensions, has been carried out using events with two isolated electrons or muons. These events, produced at the LHC in proton-proton collisions at s√ = 7 TeV, were recorded by the ATLAS detector. [...] arXiv:1211.1150; CERN-PH-EP-2012-279.- Geneva : CERN, 2013 - 25 p. - Published in : Phys. Rev. D 87 (2013) 015010

Search for Extra Dimensions in diphoton events using proton-proton collisions recorded at s√ = 7 TeV with the ATLAS detector at the LHC / ATLAS Collaboration The large difference between the Planck scale and the electroweak scale, known as the hierarchy problem, is addressed in certain models through the postulate of extra spatial dimensions. [...] arXiv:1210.8389 ; CERN-PH-EP-2012-289. - 2012. - 22 p.

Search for long-lived, heavy particles in final states with a muon and multi-track displaced vertex in proton-proton collisions at s√=7 TeV with the ATLAS detector / ATLAS Collaboration Many extensions of the Standard Model posit the existence of heavy particles with long lifetimes. [...] arXiv:1210.7451 ; CERN-PH-EP-2012-259. - 2012. - 21 p.

A search for high-mass resonances decaying to tau+tau- in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration This Letter presents a search for high-mass resonances decaying into τ+τ− final states using proton-proton collisions at s√ = 7 TeV produced by the Large Hadron Collider. [...] arXiv:1210.6604 ; CERN-PH-EP-2012-280. - 2012. - 23 p.

Measurement of Z boson Production in Pb+Pb Collisions at sNN‾‾‾‾√=2.76 TeV with the ATLAS Detector / ATLAS Collaboration The ATLAS experiment has observed 1995 Z boson candidates in data corresponding to 0.15 inverse nb of integrated luminosity obtained in the 2011 LHC Pb+Pb run at sNN‾‾‾‾√=2.76 TeV. [...] arXiv:1210.6486 ; CERN-PH-EP-2012-223. - 2012. - 19 p.

Jet energy resolution in proton-proton collisions at s√ = 7 TeV recorded in 2010 with the ATLAS detector / ATLAS Collaboration The measurement of the jet energy resolution is presented using data recorded with the ATLAS detector in proton-proton collisions at s√ = 7 TeV. [...] arXiv:1210.6210 ; CERN-PH-EP-2012-191. - 2012. - 26 p.

Measurement of angular correlations in Drell-Yan lepton pairs to probe Z/γ∗ boson transverse momentum at s√=7 TeV with the ATLAS detector / ATLAS Collaboration A measurement of angular correlations in Drell-Yan lepton pairs via the phistar observable is presented. [...] arXiv:1211.6899 ; CERN-PH-EP-2012-325. - 2012. - 23 p. Preprint

Search for the neutral Higgs bosons of the Minimal Supersymmetric Standard Model in pp collisions at s√=7 TeV with the ATLAS detector / ATLAS Collaboration A search for neutral Higgs bosons of the Minimal Supersymmetric Standard Model (MSSM) is reported. [...] arXiv:1211.6956 ; CERN-PH-EP-2012-323. - 2012. - 53 p. Preprint

Search for pair production of heavy top-like quarks decaying to a high-pT W boson and a b quark in the lepton plus jets final state at s√=7 TeV with the ATLAS detector / ATLAS Collaboration A search is presented for production of a heavy up-type quark (t') together with its antiparticle, assuming a significant branching ratio for subsequent decay into a W boson and a b quark. [...] arXiv:1210.5468 ; CERN-PH-EP-2012-258. - 2012. - 27 p.

Search for doubly-charged Higgs bosons in like-sign dilepton final states at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search for doubly-charged Higgs bosons decaying to pairs of electrons and/or muons is presented. The search is performed using a data sample corresponding to an integrated luminosity of 4.7 fb-1 of pp collisions at s√ = 7 TeV collected by the ATLAS detector at the LHC. [...] arXiv:1210.5070; CERN-PH-EP-2012-265.- Geneva : CERN, 2012 - 19 p. - Published in : Eur. Phys. J. C 72 (2012) 2244

Search for pair-produced massive coloured scalars in four-jet final states with the ATLAS detector in proton-proton collisions at sqrt(s) = 7 TeV / ATLAS Collaboration A search for pair-produced massive coloured scalar particles decaying to a four-jet final state is performed by the ATLAS experiment at the LHC in proton-proton collisions at sqrt(s) = 7 TeV. [...] arXiv:1210.4826 ; CERN-PH-EP-2012-256. - 2012. - 20 p.

Search for pair production of massive particles decaying into three quarks with the ATLAS detector in s√ = 7 TeV pp collisions at the LHC / ATLAS Collaboration A search is conducted for hadronic three-body decays of a new massive coloured particle in s√ = 7 TeV pp collisions at the LHC using an integrated luminosity of 4.6/fb collected by the ATLAS detector. Supersymmetric gluino pair production in the context of a model with R-parity violation is used as a benchmark scenario. [...] arXiv:1210.4813; CERN-PH-EP-2012-281.- Geneva : CERN, 2012 - 50 p. - Published in : J. High Energy Phys. 12 (2012) 086 39.

Search for anomalous production of prompt like-sign lepton pairs at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration

An inclusive search for anomalous production of two prompt, isolated leptons with the same electric charge is presented. The search is performed in a data sample corresponding to 4.7 fb-1 of integrated luminosity collected in 2011 at s√ = 7 TeV with the ATLAS detector at the LHC. [...]

arXiv:1210.4538; CERN-PH-EP-2012-249.- Geneva : CERN, 2012 - 42 p. - Published in : J. High Energy Phys. 12 (2012) 007

Search for dark matter candidates and large extra dimensions in events with a jet and missing transverse momentum with the ATLAS detector / ATLAS Collaboration A search for new phenomena in events with a high-energy jet and large missing transverse momentum is performed using data from proton-proton collisions at sqrt(s)=7 TeV with the ATLAS experiment at the Large Hadron Collider. [...] arXiv:1210.4491 ; CERN-PH-EP-2012-210. - 2012. - 58 p.

Search for R-parity-violating supersymmetry in events with four or more leptons in s√ = 7 TeV pp collisions with the ATLAS detector / ATLAS Collaboration A search for new phenomena in final states with four or more leptons (electrons or muons) is presented. The analysis is based on 4.7 fb−1 of s√ = 7 TeV proton-proton collisions delivered by the Large Hadron Collider and recorded with the ATLAS detector. [...] arXiv:1210.4457; CERN-PH-EP-2012-276.- Geneva : CERN, 2012 - 41 p. - Published in : J. High Energy Phys. 12 (2012) 124

Measurement of W+W− production in pp collisions at s√=7 TeV with the ATLAS detector and limits on anomalous WWZ and WWγ couplings / ATLAS Collaboration This paper presents a measurement of the W+W− production cross section in pp collisions at s√=7 TeV. [...] arXiv:1210.2979 ; CERN-PH-EP-2012-242. - 2012. - 30 p.

Search for direct chargino production in anomaly-mediated supersymmetry breaking models based on a disappearing-track signature in pp collisions at s√=7 TeV with the ATLAS detector / ATLAS Collaboration A search for direct chargino production in anomaly-mediated supersymmetry breaking scenarios is performed in pp collisions at s√ = 7 TeV using 4.7 fb−1 of data collected with the ATLAS experiment at the LHC. [...] arXiv:1210.2852 ; CERN-PH-EP-2012-243. - 2012. - 40 p.

ATLAS search for new phenomena in dijet mass and angular distributions using pp collisions at s√=7 TeV / ATLAS Collaboration Mass and angular distributions of dijets produced in LHC proton-proton collisions at a centre-of-mass energy sqrt(s)=7 TeV have been studied with the ATLAS detector using the full 2011 data set with an integrated luminosity of 4.8/fb. [...] arXiv:1210.1718 ; CERN-PH-EP-2012-257. - 2012. - 49 p.

Search for Supersymmetry in Events with Large Missing Transverse Momentum, Jets, and at Least One Tau Lepton in 7 TeV Proton-Proton Collision Data with the ATLAS Detector / ATLAS Collaboration A search for supersymmetry (SUSY) in events with large missing transverse momentum, jets, and at least one hadronically decaying tau lepton, with zero or one additional light lepton (e/mu), has been performed using 4.7 fb-1 of proton-proton collision data at sqrt(s) = 7 TeV recorded with the ATLAS detector at the Large Hadron Collider. No excess above the Standard Model background expectation is observed and a 95% confidence level visible cross-section upper limit for new phenomena is set. [...] arXiv:1210.1314; CERN-PH-EP-2012-254.- Geneva : CERN, 2012 - 25 p. - Published in : Eur. Phys. J. C 72 (2012) 2215

Search for resonant top quark plus jet production in ttˉ+jets events with the ATLAS detector in pp collisions at s√=7  TeV / ATLAS Collaboration This paper presents a search for a new heavy particle produced in association with a top or antitop quark. Two models in which the new heavy particle is a color singlet or a color triplet are considered, decaying respectively to tbarq or tq, leading to a resonance within the ttbar + jets signature. [...] arXiv:1209.6593; CERN-PH-EP-2012-219.- Geneva : CERN, 2012 - 20 p. - Published in : Phys. Rev. D 86 (2012) 091103

Search for dark matter candidates and large extra dimensions in events with a photon and missing transverse momentum in pp collision data at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration Results of a search for new phenomena in events with an energetic photon and large missing transverse momentum in proton-proton collisions at s√=7 TeV are reported. Data collected by the ATLAS experiment at the LHC corresponding to an integrated luminosity of 4.6 fb−1 are used. [...] arXiv:1209.4625; CERN-PH-EP-2012-209.- Geneva : CERN, 2013 - 20 p. - Published in : Phys. Rev. Lett. 110 (2013) 011802

ATLAS search for a heavy gauge boson decaying to a charged lepton and a neutrino in pp collisions at s√ = 7 TeV / ATLAS Collaboration The ATLAS detector at the LHC is used to search for high-mass states, such as heavy charged gauge bosons (W'), decaying to a charged lepton (electron or muon) and a neutrino. Results are presented based on the analysis of pp collisions at a centre-of-mass energy of 7 TeV corresponding to an integrated luminosity of 4.7 fb-1. [...] arXiv:1209.4446; CERN-PH-EP-2012-245.- Geneva : CERN, 2012 - 25 p. - Published in : Eur. Phys. J. C 72 (2012) 2241

Search for a heavy top-quark partner in final states with two leptons with the ATLAS detector at the LHC / ATLAS Collaboration The results of a search for direct pair production of heavy top-quark partners in 4.7 fb-1 of integrated luminosity from pp collisions at sqrt(s) = 7 TeV collected by the ATLAS detector at the LHC are reported. Heavy top-quark partners decaying into a top quark and a neutral non-interacting particle are searched for in events with two leptons in the final state. [...] arXiv:1209.4186; CERN-PH-EP-2012-199.- Geneva : CERN, 2012 - 42 p. - Published in : J. High Energy Phys. 11 (2012) 094

Search for high-mass resonances decaying to dilepton final states in pp collisions at a center-of-mass energy of 7 TeV with the ATLAS detector / ATLAS Collaboration The ATLAS detector at the Large Hadron Collider is used to search for high-mass resonances decaying to an electron-positron pair or a muon-antimuon pair. [...] arXiv:1209.2535 ; CERN-PH-EP-2012-190. - 2012. - 53 p.

Search for light top squark pair production in final states with leptons and b-jets with the ATLAS detector in s√ = 7 TeV proton-proton collisions / ATLAS Collaboration The results of a search for pair production of light top squarks are presented, using 4.7 fb−1 of s√ = 7 TeV proton-proton collisions collected with the ATLAS detector at the Large Hadron Collider. [...] arXiv:1209.2102 ; CERN-PH-EP-2012-207. - 2012. - 21 p.

Search for diphoton events with large missing transverse momentum in 7 TeV proton-proton collision data with the ATLAS detector / ATLAS Collaboration A search for diphoton events with large missing transverse momentum has been performed using proton-proton collision data at s√ = 7 TeV recorded with the ATLAS detector, corresponding to an integrated luminosity of 4.8 fb−1. No excess of events was observed above the Standard Model prediction and model-dependent 95% confidence level exclusion limits are set. [...] arXiv:1209.0753; CERN-PH-EP-2012-234.- Geneva : CERN, 2012 - 23 p. - Published in : Phys. Lett. B 718 (2012) 411-430 Access article: PDF;

Measurements of the pseudorapidity dependence of the total transverse energy in proton-proton collisions at s√ = 7 TeV with ATLAS / ATLAS Collaboration This paper describes measurements of the sum of the transverse energy of particles as a function of particle pseudorapidity, eta, in proton-proton collisions at a centre-of-mass energy, s√ = 7 TeV using the ATLAS detector at the Large Hadron Collider. The measurements are performed in the region |η| < 4.8 for two event classes: those requiring the presence of particles with a low transverse momentum and those requiring particles with a significant transverse momentum. [...] arXiv:1208.6256; CERN-PH-EP-2012-196.- Geneva : CERN, 2012 - 56 p. - Published in : J. High Energy Phys. 11 (2012) 033

Measurement of the flavour composition of dijet events in pp collisions at s√=7 TeV with the ATLAS detector / ATLAS Collaboration This paper describes a measurement of the flavour composition of dijet events produced in pp collisions at sqrt{s}=7 TeV using the ATLAS detector. [...] arXiv:1210.0441 ; CERN-PH-EP-2012-255. - 2012. - 31 p. Preprint

Further search for supersymmetry at s√ = 7 TeV in final states with jets, missing transverse momentum and isolated leptons with the ATLAS detector / ATLAS Collaboration This work presents a new inclusive search for supersymmetry (SUSY) by the ATLAS experiment at the LHC in proton-proton collisions at a center-of-mass energy s√ = 7 TeV in final states with jets, missing transverse momentum and one or more isolated electrons and/or muons. The search is based on data from the full 2011 data-taking period, corresponding to an integrated luminosity of 4.7 inverse fb. [...] arXiv:1208.4688; CERN-PH-EP-2012-204.- Geneva : CERN, 2012 - 39 p. - Published in : Phys. Rev. D 86 (2012) 092002

Search for light scalar top-quark pair production in final states with two leptons with the ATLAS detector in s√ = 7 TeV proton-proton collisions / ATLAS Collaboration A search is presented for the pair production of light scalar top quarks in s√ = 7 TeV proton-proton collisions recorded with the ATLAS detector at the Large Hadron Collider. This analysis uses the full data sample collected during 2011 that corresponds to a total integrated luminosity of 4.7 fb−1. [...] arXiv:1208.4305; CERN-PH-EP-2012-211.- Geneva : CERN, 2012 - 21 p. - Published in : Eur. Phys. J. C 72 (2012) 2237

Search for direct production of charginos and neutralinos in events with three leptons and missing transverse momentum in s√ = 7 TeV pp collisions with the ATLAS detector / ATLAS Collaboration A search for the direct production of charginos and neutralinos in final states with three electrons or muons and missing transverse momentum is presented. The analysis is based on 4.7 fb−1 of s√ = 7 TeV proton-proton collision data delivered by the Large Hadron Collider and recorded with the ATLAS detector. [...] arXiv:1208.3144; CERN-PH-EP-2012-217.- Geneva : CERN, 2013 - 22 p. - Published in : Phys. Lett. B 718 (2013) 841-859 access article: PDF;

Search for direct slepton and gaugino production in final states with two leptons and missing transverse momentum with the ATLAS detector in pp collisions at s√ = 7 TeV / ATLAS Collaboration A search for the electroweak pair production of charged sleptons and weak gauginos decaying into final states with two leptons is performed using 4.7 fb−1 of proton-proton collision data at s√ = 7 TeV recorded with the ATLAS experiment at the Large Hadron Collider. No significant excesses are observed with respect to the prediction from Standard Model processes. [...] arXiv:1208.2884; CERN-PH-EP-2012-216.- Geneva : CERN, 2013 - 27 p. - Published in : Phys. Lett. B 718 (2013) 879-901 Access article: PDF;

Search for new phenomena in the WW→lνl′ν′ final state in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration

This Letter reports a search for a heavy particle that decays to WW using events produced in pp collisions at s√ = 7 TeV. The data were recorded in 2011 by the ATLAS detector and correspond to an integrated luminosity of 4.7 fb−1. [...]

arXiv:1208.2880; CERN-PH-EP-2012-197; ATLAS-EXOT-2012-11-003.- Geneva : CERN, 2013 - 22 p. - Published in : Phys. Lett. B 718 (2013) 860-878 Access article: PDF;

Search for direct top squark pair production in final states with one isolated lepton, jets, and missing transverse momentum in s√ = 7 TeV pp collisions using 4.7 fb−1 of ATLAS data / ATLAS Collaboration A search is presented for direct top squark pair production in final states with one isolated electron or muon, jets, and missing transverse momentum in proton-proton collisions at s√ = 7 TeV. The measurement is based on 4.7 fb-1 of data collected with the ATLAS detector at the LHC. [...] arXiv:1208.2590; CERN-PH-EP-2012-200.- Geneva : CERN, 2012 - 20 p. - Published in : Phys. Rev. Lett. 109 (2012) 211803

Search for displaced muonic lepton jets from light Higgs boson decay in proton-proton collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search is performed for collimated muon pairs produced in the decay of long-lived neutral particles in proton-proton collisions at s√ = 7 TeV center of mass energy, with the ATLAS detector at the LHC. [...] arXiv:1210.0435 ; CERN-PH-EP-2012-241. - 2012. - 20 p. Preprint

Measurement of the jet radius and transverse momentum dependence of inclusive jet suppression in lead-lead collisions at sNN‾‾‾‾√ = 2.76 TeV with the ATLAS detector / ATLAS Collaboration Measurements of inclusive jet suppression in heavy ion collisions at the LHC provide direct sensitivity to the physics of jet quenching. [...] arXiv:1208.1967 ; CERN-PH-EP-2012-134. - 2012. - 30 p.

Search for a supersymmetric partner to the top quark in final states with jets and missing transverse momentum at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search for direct pair production of supersymmetric top squarks (stop_1) is presented, assuming the stop_1 decays into a top quark and the lightest supersymmetric particle, neutralino_1, and that both top quarks decay to purely hadronic final states. A total of 16 (4) events are observed compared to a predicted Standard Model background of 13.5+3.7−3.6(4.4+1.7−1.3) events in two signal regions based on ∫(Ldt) = 4.7 fb−1 of pp collision data taken at s√ = 7 TeV with the ATLAS detector at the LHC. [...] arXiv:1208.1447; CERN-PH-EP-2012-201.- Geneva : CERN, 2012 - 20 p. - Published in : Phys. Rev. Lett. 109 (2012) 211802

Measurement of W±Z production in proton-proton collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A study of W±Z production in proton-proton collisions at s√ = 7 TeV is presented using data corresponding to an integrated luminosity of 4.6 fb−1 collected with the ATLAS detector at the Large Hadron Collider in 2011. In total, 317 candidates, with a background expectation of 68±10 events, are observed in double-leptonic decay final states with electrons, muons and missing transverse momentum. [...] arXiv:1208.1390; CERN-PH-EP-2012-179.- Geneva : CERN, 2012 - 27 p. - Published in : Eur. Phys. J. C 72 (2012) 2173

Search for squarks and gluinos with the ATLAS detector in final states with jets and missing transverse momentum using 4.7 fb−1 of s√ = 7 TeV proton-proton collision data / ATLAS Collaboration A search for squarks and gluinos in final states containing jets, missing transverse momentum and no high-pT electrons or muons is presented. [...] arXiv:1208.0949 ; CERN-PH-EP-2012-195. - 2012. - 36 p.

Time-dependent angular analysis of the decay B0s→J/ψϕ and extraction of ΔΓs and the CP-violating weak phase ϕs by ATLAS / ATLAS Collaboration A measurement of B0s→J/ψϕ decay parameters, including the CP-violating weak phase ϕs and the decay width difference ΔΓs is reported, using 4.9 fb−1 of integrated luminosity collected in 2011 by the ATLAS detector from LHC pp collisions at a centre-of-mass energy s√ = 7 TeV. The mean decay width Γs and the transversity amplitudes ∣∣A0(0)∣∣2 and ∣∣A∣∣∣∣(0)∣∣2 are also measured. [...] arXiv:1208.0572; CERN-PH-EP-2012-182.- Geneva : CERN, 2012 - 40 p. - Published in : J. High Energy Phys. 12 (2012) 072

Underlying event characteristics and their dependence on jet size of charged-particle jet events in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration Distributions sensitive to the underlying event are studied in events containing one or more charged-particle jets produced in pp collisions at s√ = 7 TeV with the ATLAS detector at the Large Hadron Collider (LHC). These measurements reflect 800 inverse microbarns of data taken during 2010. [...] arXiv:1208.0563; CERN-PH-EP-2012-148.- Geneva : CERN, 2012 - 34 p. - Published in : Phys. Rev. D 86 (2012) 072004

Observation of a new particle in the search for the Standard Model Higgs boson with the ATLAS detector at the LHC / ATLAS Collaboration A search for the Standard Model Higgs boson in proton-proton collisions with the ATLAS detector at the LHC is presented. The datasets used correspond to integrated luminosities of approximately 4.8 fb−1 collected at s√ = 7 TeV in 2011 and 5.8 fb−1 at s√ = 8 TeV in 2012. [...] arXiv:1207.7214; CERN-PH-EP-2012-218.- Geneva : CERN, 2012 - 39 p. - Published in : Phys. Lett. B 716 (2012) 1-29 Access article: PDF; In : Higgs booklet, pp.1

Measurement of charged-particle event shape variables in s√ = 7 TeV proton-proton interactions with the ATLAS detector / ATLAS Collaboration The measurement of several event shape variables is presented in minimum bias pp collisions at a center-of-mass energy of 7 TeV using the ATLAS detector at the LHC. [...] arXiv:1207.6915 ; CERN-PH-EP-2012-178. - 2012. - 24 p.

Measurements of top quark pair relative differential cross-sections with ATLAS in pp collisions at s√ = 7 TeV / ATLAS Collaboration Measurements are presented of differential cross-sections for top quark pair production in pp collisions at s√ = 7 TeV relative to the total inclusive top quark pair production cross-section. A data sample of 2.05/fb recorded by the ATLAS detector at the Large Hadron Collider is used. [...] arXiv:1207.5644; CERN-PH-EP-2012-165.- Geneva : CERN, 2013 - 31 p. - Published in : Eur. Phys. J. C 73 (2013) 2261

Search for top and bottom squarks from gluino pair production in final states with missing transverse energy and at least three b-jets with the ATLAS detector / ATLAS Collaboration This letter reports the results of a search for top and bottom squarks from gluino pair production in 4.7 fb^-1 of pp collisions at sqrt(s) = 7 TeV using the ATLAS detector at the LHC. The search is performed in events with large missing transverse momentum and at least three jets identified as originating from a b-quark. [...] arXiv:1207.4686; CERN-PH-EP-2012-194.- Geneva : CERN, 2012 - 22 p. - Published in : Eur. Phys. J. C 72 (2012) 2174

A search for ttˉ resonances in lepton+jets events with highly boosted top quarks collected in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search for resonant production of high-mass top-quark pairs is performed on 2.05 fb−1 of proton-proton collisions at s√ = 7 TeV collected in 2011 with the ATLAS experiment at the Large Hadron Collider. This analysis of the lepton+jets final state is specifically designed for the particular topology that arises from the decay of highly boosted top quarks. [...] arXiv:1207.2409; CERN-PH-EP-2012-158.- Geneva : CERN, 2012 - 47 p. - Published in : J. High Energy Phys. 09 (2012) 041

Measurement of the Λ0b lifetime and mass in the ATLAS experiment / ATLAS Collaboration A measurement of the Λ0b lifetime and mass in the decay channel Λ0b→J/ψ(μ+μ−)Λ0(pπ−) is presented. [...] arXiv:1207.2284 ; CERN-PH-EP-2012-163. - 2012. - 20 p.

Combined search for the Standard Model Higgs boson in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A combined search for the Standard Model Higgs boson with the ATLAS detector at the LHC is presented. The datasets used correspond to integrated luminosities from 4.6 fb−1 to 4.9 fb−1 of proton-proton collisions collected at s√ = 7 TeV in 2011. [...] arXiv:1207.0319; CERN-PH-EP-2012-167.- Geneva : CERN, 2012 - 32 p. - Published in : Phys. Rev. D 86 (2012) 032003

Search for the Standard Model Higgs boson produced in association with a vector boson and decaying to a b-quark pair with the ATLAS detector / ATLAS Collaboration This Letter presents the results of a direct search with the ATLAS detector at the LHC for a Standard Model Higgs boson of mass 110≤mH≤130 GeV produced in association with a W or Z boson and decaying to bbˉ. Three decay channels are considered: ZH→l+l−bbˉ,WH→lνbbˉ, and ZH→ννˉbbˉ, where l corresponds to an electron or a muon. [...] arXiv:1207.0210; CERN-PH-EP-2012-138.- Geneva : CERN, 2012 - 30 p. - Published in : Phys. Lett. B 718 (2012) 369-390 Access article: PDF;

Search for the Standard Model Higgs boson in the H→τ+τ− decay mode in s√ = 7 TeV pp collisions with ATLAS / ATLAS Collaboration A search for the Standard Model Higgs boson decaying into a pair of tau leptons is reported. The analysis is based on a data sample of proton-proton collisions collected by the ATLAS experiment at the LHC and corresponding to an integrated luminosity of 4.7 fb−1. [...] arXiv:1206.5971; CERN-PH-EP-2012-140.- Geneva : CERN, 2012 - 52 p. - Published in : J. High Energy Phys. 09 (2012) 070

Search for the Higgs boson in the H→WW→lνjj decay channel at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search for the Standard Model Higgs boson has been performed in the H→WW→lνjj channel using 4.7 fb−1 of pp collision data recorded at a centre-of-mass energy of s√ = 7 TeV with the ATLAS detector at the Large Hadron Collider. Higgs boson candidates produced in association with zero, one or two jets are included in the analysis to maximize the acceptance for both gluon fusion and weak boson fusion Higgs boson production processes. [...] arXiv:1206.6074; CERN-PH-EP-2012-162.- Geneva : CERN, 2012 - 27 p. - Published in : Phys. Lett. B 718 (2012) 391-410 Access article: PDF;

ATLAS measurements of the properties of jets for boosted particle searches / ATLAS Collaboration Measurements are presented of the properties of high transverse momentum jets, produced in proton-proton collisions at a center-of-mass energy of s√ = 7 TeV. The data correspond to an integrated luminosity of 35 pb−1 and were collected with the ATLAS detector in 2010. [...] arXiv:1206.5369; CERN-PH-EP-2012-149.- Geneva : CERN, 2012 - 29 p. - Published in : Phys. Rev. D 86 (2012) 072006

Measurement of the b-hadron production cross section using decays to D∗+μ−X final states in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration The b-hadron production cross section is measured with the ATLAS detector in pp collisions at s√ = 7 TeV, using 3.3 pb−1 of integrated luminosity, collected during the 2010 LHC run. The b-hadrons are selected by partially reconstructing D∗+μ−X final states. [...] arXiv:1206.3122; CERN-PH-EP-2012-121.- Geneva : CERN, 2012 - 41 p. - Published in : Nucl. Phys. B 864 (2012) 341-381 Access article: PDF;

Search for a Standard Model Higgs boson in the mass range 200-600 GeV in the H→ZZ→l+l−qqˉ decay channel with the ATLAS detector / ATLAS Collaboration A search for a heavy Standard Model Higgs boson decaying via H→ZZ→l+l−qqˉ, where l=e or μ, is presented. The search uses a data set of pp collisions at s√ = 7 TeV, corresponding to an integrated luminosity of 4.7 fb−1 collected in 2011 by the ATLAS detector at the CERN LHC. [...] arXiv:1206.2443; CERN-PH-EP-2012-125.- Geneva : CERN, 2012 - 27 p. - Published in : Phys. Lett. B 717 (2012) 70–88 Access article: PDF;

Measurement of event shapes at large momentum transfer with the ATLAS detector in pp collisions at s√ = 7 TeV / ATLAS Collaboration A measurement of event shape variables is presented for large momentum transfer proton-proton collisions using the ATLAS detector at the Large Hadron Collider. Six event shape variables calculated using hadronic jets are studied in inclusive multi-jet events in 35 pb−1 of integrated luminosity at a center-of-mass energy of s√ = 7 TeV. [...] arXiv:1206.2135; CERN-PH-EP-2012-119.- Geneva : CERN, 2012 - 25 p. - Published in : Eur. Phys. J. C 72 (2012) 2211

Hunt for new phenomena using large jet multiplicities and missing transverse momentum with ATLAS in 4.7 fb−1 of s√ = 7 TeV proton-proton collisions / ATLAS Collaboration Results are presented of a search for new particles decaying to large numbers of jets in association with missing transverse momentum, using 4.7 fb−1 of pp collision data at s√ = 7 TeV collected by the ATLAS experiment at the Large Hadron Collider in 2011. The event selection requires missing transverse momentum, no isolated electrons or muons, and from ≥ 6 to ≥ 9 jets. [...] arXiv:1206.1760; CERN-PH-EP-2012-141.- Geneva : CERN, 2012 - 48 p. - Published in : J. High Energy Phys. 07 (2012) 167

Search for the Standard Model Higgs boson in the H→WW(∗)→lνlν decay mode with 4.7 fb−1 of ATLAS data at s√ = 7 TeV / ATLAS Collaboration A search for the Standard Model Higgs boson in the H→WW(∗)→lνlν(l=e,μ) decay mode is presented. The search is performed using proton-proton collision data corresponding to an integrated luminosity of 4.7 fb−1 at a centre-of-mass energy of 7 TeV collected during 2011 with the ATLAS detector at the Large Hadron Collider. [...] arXiv:1206.0756; CERN-PH-EP-2012-126.- Geneva : CERN, 2012 - 27 p. - Published in : Phys. Lett. B 716 (2012) 62-81 Access article: PDF;

A search for flavour changing neutral currents in top-quark decays in pp collision data collected with the ATLAS detector at s√ = 7 TeV / ATLAS Collaboration A search for flavour changing neutral current (FCNC) processes in top-quark decays by the ATLAS Collaboration is presented. Data collected from pp collisions at the LHC at a centre-of-mass energy of s√ = 7 TeV during 2011, corresponding to an integrated luminosity of 2.1 fb−1, were used. [...] arXiv:1206.0257; CERN-PH-EP-2012-139.- Geneva : CERN, 2012 - 41 p. - Published in : J. High Energy Phys. 09 (2012) 139

Search for a Standard Model Higgs boson in the H→ZZ→l+l−ννˉ decay channel using 4.7 fb−1 of s√ = 7 TeV data with the ATLAS detector / ATLAS Collaboration A search for a heavy Standard Model Higgs boson decaying via H→ZZ→l+l−ννˉ, where l represents electrons or muons, is presented. It is based on proton-proton collision data at s√ = 7 TeV, collected by the ATLAS experiment at the LHC during 2011 and corresponding to an integrated luminosity of 4.7 fb−1. [...] arXiv:1205.6744; CERN-PH-EP-2012-120.- Geneva : CERN, 2012 - 24 p. - Published in : Phys. Lett. B 717 (2012) 29-48 Access article: PDF;

Evidence for the associated production of a W boson and a top quark in ATLAS at s√ = 7 TeV / ATLAS Collaboration This letter presents evidence for the associated production of a W boson and a top quark using 2.05 fb−1 of pp collision data at s√ = 7 TeV accumulated with the ATLAS detector at the LHC. The analysis is based on the selection of the dileptonic final states with events featuring two isolated leptons, electron or muon, with significant transverse missing momentum and at least one jet. [...] arXiv:1205.5764; CERN-PH-EP-2012-117.- Geneva : CERN, 2012 - 23 p. - Published in : Phys. Lett. B 716 (2012) 142-159 Access article: PDF;

A search for ttˉ resonances with the ATLAS detector in 2.05 fb−1 of proton-proton collisions at (√s) = 7 TeV / ATLAS Collaboration A search for top quark pair resonances in final states containing at least one electron or muon has been performed with the ATLAS experiment at the CERN Large Hadron Collider. The search uses a data sample corresponding to an integrated luminosity of 2.05 fb−1, which was recorded in 2011 at a proton-proton centre-of-mass energy of 7 TeV. [...] arXiv:1205.5371; CERN-PH-EP-2012-122.- Geneva : CERN, 2012 - 25 p. - Published in : Eur. Phys. J. C 72 (2012) 2083

Search for tb resonances in proton-proton collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration This Letter presents a search for tb resonances in 1.04/fb−1 of LHC proton-proton collision data collected by the ATLAS detector at a center-of-mass energy of 7 TeV. Events with a lepton, missing transverse momentum, and two jets are selected and the invariant mass of the corresponding final state is reconstructed. [...] arXiv:1205.1016; CERN-PH-EP-2012-087.- Geneva : CERN, 2012 - 20 p. - Published in : Phys. Rev. Lett. 109 (2012) 081801

Measurement of the t-channel single top-quark production cross section in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration We report a measurement of the cross section of single top-quark production in the t-channel using 1.04 fb−1 of pp collision data at s√ = 7 TeV recorded with the ATLAS detector at the LHC. Selected events feature one electron or muon, missing transverse momentum, and two or three jets, exactly one of them identified as originating from a b quark. [...] arXiv:1205.3130; CERN-PH-EP-2012-082.- Geneva : CERN, 2012 - 27 p. - Published in : Phys. Lett. B 717 (2012) 330-350 Access article: PDF;

Measurement of Wγ and Zγ production cross sections in pp collisions at s√ = 7 TeV and limits on anomalous triple gauge couplings with the ATLAS detector / ATLAS Collaboration This Letter presents measurements of l±νγ and l+l−γ(l=e,μ) production in 1.02 fb−1 of pp collision data recorded at s√ = 7 TeV with the ATLAS detector at the LHC during 2011. Events dominated by W gamma and Z gamma production with leptonic decays of the W and Z bosons are selected, and their production cross sections and kinematic properties are measured in several ranges of the photon transverse energy. [...] arXiv:1205.2531; CERN-PH-EP-2012-059.- Geneva : CERN, 2012 - 24 p. - Published in : Phys. Lett. B 717 (2012) 49-69 Access article: PDF;

Measurement of the W boson polarization in top quark decays with the ATLAS detector / ATLAS Collaboration This paper presents measurements of the polarization of W bosons in top quark decays, derived from ttbar events with missing transverse momentum, one charged lepton and at least four jets, or two charged leptons and at least two jets. Data from pp collisions at a centre-of-mass energy of 7 TeV were collected with the ATLAS experiment at the LHC and correspond to an integrated luminosity of 1.04 fb^-1. [...] arXiv:1205.2484; CERN-PH-EP-2012-112.- Geneva : CERN, 2012 - 47 p. - Published in : J. High Energy Phys. 06 (2012) 088

Measurement of the top quark pair cross section with ATLAS in pp collisions at s√ = 7 TeV using final states with an electron or a muon and a hadronically decaying τ lepton / ATLAS Collaboration A measurement of the cross section of top quark pair production in proton-proton collisions recorded with the ATLAS detector at the LHC at a centre-of-mass energy of 7 TeV is reported. The data sample used corresponds to an integrated luminosity of 2.05 fb−1. [...] arXiv:1205.2067; CERN-PH-EP-2012-102.- Geneva : CERN, 2012 - 22 p. - Published in : Phys. Lett. B 717 (2012) 89-108 Access article: PDF;

Search for lepton flavour violation in the eμ continuum with the ATLAS detector in s√ = 7 TeV pp collisions at the LHC / ATLAS Collaboration This paper presents a search for the t-channel exchange of an R-parity violating scalar top quark (t˜) in the e±μ± continuum using 2.1/fb of data collected by the ATLAS detector in s√ = 7 TeV pp collisions at the Large Hadron Collider. Data are found to be consistent with the expectation from the Standard Model backgrounds. [...] arXiv:1205.0725; CERN-PH-EP-2012-108.- Geneva : CERN, 2012 - 19 p. - Published in : Eur. Phys. J. C 72 (2012) 2040

Search for scalar top quark pair production in natural gauge mediated supersymmetry models with the ATLAS detector in pp collisions at s√ = 7 TeV / ATLAS Collaboration The results of a search for pair production of the lighter scalar partners of top quarks in 2.05 fb-1 of pp collisions at s√ =7 TeV using the ATLAS experiment at the LHC are reported. Scalar top quarks are searched for in events with two same flavour opposite-sign leptons (electrons or muons) with invariant mass consistent with the Z boson mass, large missing transverse momentum and jets in the final state. [...] arXiv:1204.6736; CERN-PH-EP-2012-097.- Geneva : CERN, 2012 - 20 p. - Published in : Phys. Lett. B 715 (2012) 44-60 Access article: PDF; External links: Preprint

Measurement of τ polarization in W→τν decays with the ATLAS detector in pp collisions at s√ = 7 TeV / ATLAS Collaboration In this paper, a measurement of tau polarization in W→τν decays is presented. It is measured from the energies of the decay products in hadronic τ decays with a single final state charged particle. [...] arXiv:1204.6720; CERN-PH-EP-2012-075.- Geneva : CERN, 2012 - 25 p. - Published in : Eur. Phys. J. C 72 (2012) 2062

Search for supersymmetry in events with three leptons and missing transverse momentum in s√ = 7 TeV pp collisions with the ATLAS detector / ATLAS Collaboration A search for the weak production of charginos and neutralinos into final states with three electrons or muons and missing transverse momentum is presented. The analysis uses 2.06 fb^-1 of s√ = 7 TeV proton-proton collision data delivered by the Large Hadron Collider and recorded with the ATLAS detector. [...] arXiv:1204.5638; CERN-PH-EP-2012-098.- Geneva : CERN, 2012 - 18 p. - Published in : Phys. Rev. Lett. 108 (2012) 261804

Searches for TeV-scale Gravity Signatures in Final States with Leptons and Jets with the ATLAS Detector at s√ = 7 TeV / ATLAS Collaboration The production of events with multiple high transverse momentum particles including charged leptons and jets is measured, using 1.04 fb-1 of proton-proton collision data recorded by the ATLAS detector during the first half of 2011 at s√ = 7 TeV. No excess beyond Standard Model expectations is observed, and upper limits on the fiducial cross sections for non-Standard Model production of these final states are set. [...] arXiv:1204.4646; CERN-PH-EP-2012-046.- Geneva : CERN, 2012 - 22 p. - Published in : Phys. Lett. B 716 (2012) 122-141 Access article: PDF;

Search for supersymmetry with jets, missing transverse momentum and at least one hadronically decaying tau lepton in proton-proton collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search for production of supersymmetric particles in final states containing jets, missing transverse momentum, and at least one hadronically decaying tau lepton is presented. The data were recorded by the ATLAS experiment in s√ = 7 TeV proton-proton collisions at the Large Hadron Collider. [...] arXiv:1204.3852; CERN-PH-EP-2012-076.- Geneva : CERN, 2012 - 20 p. - Published in : Phys. Lett. B 714 (2012) 197-214 Access article: PDF;

Search for charged Higgs bosons decaying via H±→τν in ttˉ events using pp collision data at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration The results of a search for charged Higgs bosons are presented. The analysis is based on 4.6/fb of proton-proton collision data at s√ = 7 TeV collected by the ATLAS experiment at the Large Hadron Collider, using top quark pair events with a tau lepton in the final state. [...] arXiv:1204.2760; CERN-PH-EP-2012-083.- Geneva : CERN, 2012 - 51 p. - Published in : J. High Energy Phys. 06 (2012) 039

Search for resonant WZ production in the WZ→lνl′l′ channel in s√ = 7 TeV pp collisions with the ATLAS detector / ATLAS Collaboration A generic search is presented for a heavy particle decaying to WZ→lνl′l′(l,l′=e,μ) final states. The data were recorded by the ATLAS detector in s√ = 7 TeV pp collisions at the Large Hadron Collider and correspond to an integrated luminosity of 1.02 fb-1. [...] arXiv:1204.1648; CERN-PH-EP-2012-063.- Geneva : CERN, 2012 - 21 p. - Published in : Phys. Rev. D 85 (2012) 112012

Search for Pair Production of a New b′ Quark that Decays into a Z Boson and a Bottom Quark with the ATLAS Detector / ATLAS Collaboration A search is reported for the pair production of a new quark, b', with at least one b' decaying to a Z boson and a bottom quark. The data, corresponding to 2.0 fb−1 of integrated luminosity, were collected from pp collisions at s√ = 7 TeV with the ATLAS detector at the CERN Large Hadron Collider. [...] arXiv:1204.1265; CERN-PH-EP-2012-073.- Geneva : CERN, 2012 - 18 p. - Published in : Phys. Rev. Lett. 109 (2012) 071801

Search for the decay B0s→μ+μ− with the ATLAS detector / ATLAS Collaboration A blind analysis searching for the decay B0s→μ+μ− has been performed using proton-proton collisions at a centre-of-mass energy of 7 TeV recorded with the ATLAS detector at the LHC. With an integrated luminosity of 2.4 fb^(-1) no excess of events over the background expectation is found and an upper limit is set on the branching fraction BR(B0s→μ+μ−) < 2.2 (1.9) x10^(-8) at 95% (90%) confidence level.. arXiv:1204.0735; CERN-PH-EP-2012-067.- Geneva : CERN, 2012 - 25 p. - Published in : Phys. Lett. B 713 (2012) 387 Access article: PDF;

Search for a fermiophobic Higgs boson in the diphoton decay channel with the ATLAS detector / ATLAS Collaboration A search for a fermiophobic Higgs boson with diphoton events produced in proton-proton collisions at a centre-of-mass energy of sqrt(s) = 7 TeV is performed using data corresponding to an integrated luminosity of 4.9 fb-1 collected by the ATLAS experiment. A specic benchmark model is considered where all the fermion couplings to the Higgs boson are set to zero and the bosonic couplings are kept at the Standard Model values. [...] arXiv:1205.0701; CERN-PH-EP-2012-105.- Geneva : CERN, 2012 - 21 p. - Published in : Eur. Phys. J. C 72 (2012) 2157

Search for events with large missing transverse momentum, jets, and at least two tau leptons in 7 TeV proton-proton collision data with the ATLAS detector / ATLAS Collaboration A search for events with large missing transverse momentum, jets, and at least two tau leptons has been performed using 2 fb^-1 of proton-proton collision data at s√ = 7 TeV recorded with the ATLAS detector at the Large Hadron Collider. No excess above the Standard Model background expectation is observed and a 95% CL visible cross section upper limit for new phenomena is set. [...] arXiv:1203.6580; CERN-PH-EP-2012-054.- Geneva : CERN, 2012 - 19 p. - Published in : Phys. Lett. B 714 (2012) 180-196 Access article: PDF;

Measurement of the WW cross section in s√ = 7 TeV pp collisions with the ATLAS detector and limits on anomalous gauge couplings / ATLAS Collaboration This Letter reports a measurement of the WW production cross section in s√ = 7 TeV pp collisions using data corresponding to an integrated luminosity of 1.02/fb collected with the ATLAS detector. Using leptonic decays of oppositely charged W bosons, the total measured cross section is σ(pp -> WW) = 54.4 +/- 4.0 (stat.) +/- 3.9 (syst.) +/- 2.0 (lumi.) pb, consistent with the Standard Model prediction of σ(pp -> WW) = 44.4 +/- 2.8 pb. [...] arXiv:1203.6232; CERN-PH-EP-2012-060.- Geneva : CERN, 2012 - 25 p. - Published in : Phys. Lett. B 712 (2012) 289-308 Access article: PDF;

Search for supersymmetry in pp collisions at s√ = 7 TeV in final states with missing transverse momentum and b-jets with the ATLAS detector / ATLAS Collaboration The results of a search for supersymmetry in events with large missing transverse momentum and heavy flavour jets using an integrated luminosity corresponding to 2.05 fb-1 of pp collisions at s√ = 7 TeV recorded with the ATLAS detector at the Large Hadron Collider are reported. No significant excess is observed with respect to the prediction for Standard Model processes. [...] arXiv:1203.6193; CERN-PH-EP-2012-052.- Geneva : CERN, 2012 - 29 p. - Published in : Phys. Rev. D 85 (2012) 112006

Search for gluinos in events with two same-sign leptons, jets and missing transverse momentum with the ATLAS detector in pp collisions at s√ = 7 TeV / ATLAS Collaboration A search is presented for gluinos decaying via the supersymmetric partner of the top quark using events with two same-sign leptons, jets and missing transverse momentum. The analysis is performed with 2.05 fb^-1 of integrated luminosity from pp collisions at s√ = 7 TeV collected by the ATLAS detector at the LHC. [...] arXiv:1203.5763; CERN-PH-EP-2012-061.- Geneva : CERN, 2012 - 19 p. - Published in : Phys. Rev. Lett. 108 (2012) 241802

Measurement of the top quark mass with the template method in the top antitop → lepton + jets channel using ATLAS data / ATLAS Collaboration The top quark mass has been measured using the template method in the top antitop → lepton + jets channel based on data recorded in 2011 with the ATLAS detector at the LHC. The data were taken at a proton-proton centre-of-mass energy of s√ = 7 TeV and correspond to an integrated luminosity of 1.04/fb. [...] arXiv:1203.5755; CERN-PH-EP-2012-003.- Geneva : CERN, 2012 - 30 p. - Published in : Eur. Phys. J. C 72 (2012) 2046

Search for heavy neutrinos and right-handed W bosons in events with two leptons and jets in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration This letter reports on a search for hypothetical heavy neutrinos, N, and right-handed gauge bosons, WR, in events with two high transverse momentum leptons and at least one high transverse momentum hadronic jet. The results were obtained from data corresponding to an integrated luminosity of 2.1 fb−1 collected in proton-proton collisions at s√ = 7 TeV with the ATLAS detector at the CERN Large Hadron Collider. [...] arXiv:1203.5420; CERN-PH-EP-2012-022.- Geneva : CERN, 2012 - 23 p. - Published in : Eur. Phys. J. C 72 (2012) 2056

Measurement of tt‾ production with a veto on additional central jet activity in pp collisions at s√ = 7 TeV using the ATLAS detector / ATLAS Collaboration A measurement of the jet activity in ttbar events produced in proton-proton collisions at a centre-of-mass energy of 7 TeV is presented, using 2.05 fb^-1 of integrated luminosity collected by the ATLAS detector at the Large Hadron Collider. The ttbar events are selected in the dilepton decay channel with two identified b-jets from the top quark decays. [...] arXiv:1203.5015; CERN-PH-EP-2012-062.- Geneva : CERN, 2012 - 27 p. - Published in : Eur. Phys. J. C 72 (2012) 2043

Jet mass and substructure of inclusive jets in s√ = 7 TeV pp collisions with the ATLAS experiment / ATLAS Collaboration Recent studies have highlighted the potential of jet substructure techniques to identify the hadronic decays of boosted heavy particles. These studies all rely upon the assumption that the internal substructure of jets generated by QCD radiation is well understood. [...] arXiv:1203.4606; CERN-PH-EP-2012-031.- Geneva : CERN, 2012 - 53 p. - Published in : J. High Energy Phys. 05 (2012) 128

Measurement of the charge asymmetry in top quark pair production in pp collisions at s√ = 7 TeV using the ATLAS detector / ATLAS Collaboration A measurement of the top-antitop production charge asymmetry AC is presented using data corresponding to an integrated luminosity of 1.04 fb−1 of pp collisions at s√ = 7 TeV collected by the ATLAS detector at the LHC. Events are selected with a single lepton (electron or muon), missing transverse momentum and at least four jets of which at least one jet is identified as coming from a b-quark. [...] arXiv:1203.4211; CERN-PH-EP-2012-015.- Geneva : CERN, 2012 - 30 p. - Published in : Eur. Phys. J. C 72 (2012) 2039

Observation of spin correlation in tt‾ events from pp collisions at s√ = 7 TeV using the ATLAS detector / ATLAS Collaboration A measurement of spin correlation in tt‾ production is reported using data collected with the ATLAS detector at the LHC, corresponding to an integrated luminosity of 2.1 fb−1. Candidate events are selected in the dilepton topology with large missing transverse energy and at least two jets. [...] arXiv:1203.4081; CERN-PH-EP-2012-074.- Geneva : CERN, 2012 - 20 p. - Published in : Phys. Rev. Lett. 108 (2012) 212001

Determination of the strange quark density of the proton from ATLAS measurements of the W→lν and Z→ll cross sections / ATLAS Collaboration A QCD analysis is reported of ATLAS data on inclusive W and Z boson production in pp collisions at the LHC, jointly with ep deep inelastic scattering data from HERA. The ATLAS data exhibit sensitivity to the light quark sea composition and magnitude at Bjorken x ~ 0.01. [...] arXiv:1203.4051; CERN-PH-EP-2012-030.- Geneva : CERN, 2012 - 18 p. - Published in : Phys. Rev. Lett. 109 (2012) 012001

Search for second generation scalar leptoquarks in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration The results of a search for the production of second generation scalar leptoquarks are presented for final states consisting of either two oppositely charged muons and at least two jets or a muon plus missing transverse momentum and at least two jets. A total of 1.03/fb integrated luminosity of proton-proton collision data produced by the Large Hadron Collider at s√ = 7 TeV and recorded by the ATLAS detector is used for the search. [...] arXiv:1203.3172; CERN-PH-EP-2012-056.- Geneva : CERN, 2012 - 24 p. - Published in : Eur. Phys. J. C 72 (2012) 2151

Measurement of the production cross section of an isolated photon associated with jets in proton-proton collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A measurement of the cross section for the production of an isolated photon in association with jets in proton-proton collisions at a center-of-mass energy s√ = 7 TeV is presented. Photons are reconstructed in the pseudorapidity range ∣∣ηγ∣∣<1.37 and with a transverse energy EγT > 25 GeV. [...] arXiv:1203.3161; CERN-PH-EP-2012-009.- Geneva : CERN, 2012 - 34 p. - Published in : Phys. Rev. D 85 (2012) 092014

Forward-backward correlations and charged-particle azimuthal distributions in pp interactions using the ATLAS detector / ATLAS Collaboration Using inelastic proton-proton interactions at s√ = 900 GeV and 7 TeV, recorded by the ATLAS detector at the LHC, measurements have been made of the correlations between forward and backward charged-particle multiplicities and, for the first time, between forward and backward charged-particle summed transverse momentum. In addition, jet-like structure in the events is studied by means of azimuthal distributions of charged particles relative to the charged particle with highest transverse momentum in a selected kinematic region of the event. [...] arXiv:1203.3100; CERN-PH-EP-2012-027.- Geneva : CERN, 2012 - 50 p. - Published in : J. High Energy Phys. 07 (2012) 019

Measurement of the azimuthal anisotropy for charged particle production in sNN‾‾‾‾√ = 2.76 TeV lead-lead collisions with the ATLAS detector / ATLAS Collaboration Differential measurements of charged particle azimuthal anisotropy are presented for lead-lead collisions at sNN‾‾‾‾√ = 2.76 TeV with the ATLAS detector at the LHC, based on an integrated luminosity of approximately 8 μb−1. This anisotropy is characterized via a Fourier expansion of the distribution of charged particles in azimuthal angle (ϕ), with the coefficients vn denoting the magnitude of the anisotropy. [...] arXiv:1203.3087; CERN-PH-EP-2012-035.- Geneva : CERN, 2012 - 47 p. - Published in : Phys. Rev. C 86 (2012) 014907

Measurement of the polarisation of W bosons produced with large transverse momentum in pp collisions at s√ = 7 TeV with the ATLAS experiment / ATLAS Collaboration This paper describes an analysis of the angular distribution of W→eν and W→μν decays, using data from pp collisions at s√ = 7 TeV recorded with the ATLAS detector at the LHC in 2010, corresponding to an integrated luminosity of about 35 pb−1. Using the decay lepton transverse momentum and the missing transverse energy, the W decay angular distribution projected onto the transverse plane is obtained and analysed in terms of helicity fractions f0, fL and fR over two ranges of W transverse momentum (pwt): 35 < pwt < 50 GeV and pwt > 50 GeV. [...] arXiv:1203.2165; CERN-PH-EP-2012-016.- Geneva : CERN, 2012 - 34 p. - Published in : Eur. Phys. J. C 72 (2012) 2001

Search for a light Higgs boson decaying to long-lived weakly-interacting particles in proton-proton collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search for the decay of a light Higgs (120 - 140 GeV) to a pair of weakly-interacting, long-lived particles in 1.94 fb−1 of proton-proton collisions at s√ = 7 TeV recorded in 2011 by the ATLAS detector is presented. The search strategy requires that both long-lived particles decay inside the muon spectrometer. [...] arXiv:1203.1303; CERN-PH-EP-2011-228.- Geneva : CERN, 2012 - 17 p. - Published in : Phys. Rev. Lett. 108 (2012) 251801

Single hadron response measurement and calorimeter jet energy scale uncertainty with the ATLAS detector at the LHC / ATLAS Collaboration The uncertainty on the calorimeter energy response to jets of particles is derived for the ATLAS experiment at the Large Hadron Collider (LHC). [...] arXiv:1203.1302 ; CERN-PH-EP-2012-005. - 2012. - 36 p. Previous draft version - Preprint

Search for new particles decaying to ZZ using final states with leptons and jets with the ATLAS detector in s√ = 7 Tev proton-proton collisions / ATLAS Collaboration A search is presented for a narrow resonance decaying to a pair of Z bosons using data corresponding to 1.02/fb−1 of integrated luminosity collected by the ATLAS experiment from pp collisions at s√ = 7 TeV. Events containing either four charged leptons (llll) or two charged leptons and two jets (lljj) are analyzed and found to be consistent with the Standard Model background expectation. [...] arXiv:1203.0718; CERN-PH-EP-2012-026.- Geneva : CERN, 2012 - 42 p. - Published in : Phys. Lett. B 712 (2012) 331-350 Access article: PDF;

Search for FCNC single top-quark production at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search for the production of single top-quarks via flavour-changing neutral-currents is presented. Data collected with the ATLAS detector at a centre-of-mass energy of s√ = 7 TeV, corresponding to an integrated luminosity of 2.05 fb−1 are used. [...] arXiv:1203.0529; CERN-PH-EP-2012-032.- Geneva : CERN, 2012 - 19 p. - Published in : Phys. Lett. B 712 (2012) 351-369 Access article: PDF;

Measurement of the azimuthal ordering of charged hadrons with the ATLAS detector / ATLAS Collaboration This paper presents a measurement of the ordering of charged hadrons in the azimuthal angle relative to the beam axis in high-energy proton-proton collisions at the Large Hadron Collider (LHC). A spectral analysis of correlations between longitudinal and transverse components of the momentum of the charged hadrons, driven by the search for phenomena related to the structure of the QCD field, is performed. [...] arXiv:1203.0419; CERN-PH-EP-2011-197.- Geneva : CERN, 2012 - 24 p. - Published in : Phys. Rev. D 86 (2012) 052005

Search for Down-Type Fourth Generation Quarks with the ATLAS Detector in Events with One Lepton and Hadronically Decaying W Bosons / ATLAS Collaboration This Letter presents a search for pair production of heavy down-type quarks decaying via b′→Wt in the lepton + jets channel, as b′b′→W−tW+t‾→bb‾W+W−W+W−→l+−νbb‾qq‾qq‾qq‾. In addition to requiring exactly one lepton, large missing transverse momentum and at least six jets, the invariant mass of nearby jet pairs is used to identify high transverse momentum W bosons. [...] arXiv:1202.6540; CERN-PH-EP-2011-230.- Geneva : CERN, 2012 - 17 p. - Published in : Phys. Rev. Lett. 109 (2012) 032001

Measurement of the cross section for top-quark pair production in pp collisions at s√ = 7 TeV with the ATLAS detector using final states with two high-pt leptons / ATLAS Collaboration A measurement is reported of the production cross section of top-quark pairs in proton-proton collisions at a center-of-mass energy of 7 TeV recorded with the ATLAS detector at the LHC. Candidate events have a signature consistent with containing two isolated leptons, large missing transverse momentum, and at least two jets. [...] arXiv:1202.4892; CERN-PH-EP-2011-223.- Geneva : CERN, 2012 - 37 p. - Published in : J. High Energy Phys. 05 (2012) 059

Search for anomaly-mediated supersymmetry breaking with the ATLAS detector based on a disappearing-track signature in pp collisions at s√ = 7 TeV / ATLAS Collaboration In models of anomaly-mediated supersymmetry breaking (AMSB), the lightest chargino is predicted to have a lifetime long enough to be detected in collider experiments. This letter explores AMSB scenarios in pp collisions at sqrt(s) = 7 TeV by attempting to identify decaying charginos which result in tracks that appear to have few associated hits in the outer region of the tracking system. [...] arXiv:1202.4847; CERN-PH-EP-2011-210.- Geneva : CERN, 2012 - 20 p. - Published in : Eur. Phys. J. C 72 (2012) 1993

Search for pair-produced heavy quarks decaying to Wq in the two-lepton channel at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search is presented for heavy-quark pair production (QQbar) under the decay hypothesis QQbar to WqWq with q = u,d,c,s,b. The search is performed with 1.04 fb^-1 of integrated luminosity from pp collisions at sqrt(s) = 7 TeV collected by the ATLAS detector at the CERN LHC. [...] arXiv:1202.3389; CERN-PH-EP-2012-008.- Geneva : CERN, 2012 - 23 p. - Published in : Phys. Rev. D 86 (2012) 012007

Search for Pair Production of a Heavy Up-Type Quark Decaying to a W Boson and a b Quark in the lepton+jets Channel with the ATLAS Detector / ATLAS Collaboration A search is presented for production of a heavy up-type quark (t') together with its antiparticle, assuming subsequent decay to a W boson and a b quark, t't'bar -> W+b W-bbar. The search is based on 1.04 fb^-1 of proton-proton collisions at sqrt(s) = 7 TeV collected by the ATLAS detector at the CERN Large Hadron Collider. [...] arXiv:1202.3076; CERN-PH-EP-2012-007.- Geneva : CERN, 2012 - 18 p. - Published in : Phys. Rev. Lett. 108 (2012) 261802

Search for the Standard Model Higgs boson in the decay channel H→ZZ(∗)→4l with 4.8 fb−1 of pp collisions at s√=7 TeV with ATLAS / ATLAS Collaboration This Letter presents a search for the Standard Model Higgs boson in the decay channel H->ZZ(*)->l+l-l'+l'-, where l,l'=e or mu, using proton-proton collisions at sqrt(s)=7 TeV recorded with the ATLAS detector and corresponding to an integrated luminosity of 4.8 fb^-1. The four-lepton mass distribution is compared with Standard Model background expectations to derive upper limits on the cross section of a Standard Model Higgs boson with a mass between 110 GeV and 600 GeV which exclude the mass ranges 134-156 GeV, 182-233 GeV, 256-265 GeV and 266-415 GeV at the 95% confidence level. [...] arXiv:1202.1415; CERN-PH-EP-2012-014.- Geneva : CERN, 2012 - 26 p. - Published in : Phys. Lett. B 710 (2012) 383-402 Access article: PDF;

Combined search for the Standard Model Higgs boson using up to 4.9 fb−1 of pp collision data at s√ = 7 TeV with the ATLAS detector at the LHC / ATLAS Collaboration A combined search for the Standard Model Higgs boson with the ATLAS experiment at the LHC using datasets corresponding to integrated luminosities from 1.04 fb-1 to 4.9 fb-1 of pp collisions collected at sqrt(s) = 7 TeV is presented. The Higgs boson mass ranges 112.9-115.5 GeV, 131-238 GeV and 251-466 GeV are excluded at the 95% confidence level (CL), while the range 124-519 GeV is expected to be excluded in the absence of a signal. [...] arXiv:1202.1408; CERN-PH-EP-2012-019.- Geneva : CERN, 2012 - 22 p. - Published in : Phys. Lett. B 710 (2012) 49-66 Access article: PDF;

Search for the Standard Model Higgs boson in the diphoton decay channel with 4.9 fb−1 of pp collisions at s√=7 TeV with ATLAS / ATLAS Collaboration A search for the Standard Model Higgs boson is performed in the diphoton decay channel. The data used corresponds to an integrated luminosity of 4.9 fb-1 collected with the ATLAS detector at the Large Hadron Collider in proton-proton collisions at a center-of-mass energy of sqrt(s) = 7 TeV. [...] arXiv:1202.1414; CERN-PH-EP-2012-013.- Geneva : CERN, 2012 - 19 p. - Published in : Phys. Rev. Lett. 108 (2012) 111803

Search for decays of stopped, long-lived particles from 7 TeV pp collisions with the ATLAS detector / ATLAS Collaboration New metastable massive particles with electric and colour charge are features of many theories beyond the Standard Model. A search is performed for long-lived gluino-based R-hadrons with the ATLAS detector at the LHC using a data sample corresponding to an integrated luminosity of 31 pb^-1. [...] arXiv:1201.5595; CERN-PH-EP-2011-188.- Geneva : CERN, 2012 - 23 p. - Published in : Eur. Phys. J. C 72 (2012) 1965

Measurement of inclusive two-particle angular correlations in pp collisions with the ATLAS detector at the LHC / ATLAS Collaboration We present a measurement of two-particle angular correlations in proton-proton collisions at s√ = 900 GeV and 7 TeV. The collision events were collected during 2009 and 2010 with the ATLAS detector at the Large Hadron Collider using a single-arm minimum bias trigger. [...] arXiv:1203.3549; CERN-PH-EP-2012-011.- Geneva : CERN, 2012 - 47 p. - Published in : J. High Energy Phys. 05 (2012) 157

Search for excited leptons in proton-proton collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration The ATLAS detector is used to search for excited leptons in the electromagnetic radiative decay channel l* --> l+gamma. Results are presented based on the analysis of pp collisions at a center-of-mass energy of 7 TeV corresponding to an integrated luminosity of 2.05/fb. [...] arXiv:1201.3293; CERN-PH-EP-2011-224.- Geneva : CERN, 2012 - 22 p. - Published in : Phys. Rev. D 85 (2012) 072003

Rapidity gap cross sections measured with the ATLAS detector in pp collisions at s√ = 7 TeV / ATLAS Collaboration Pseudorapidity gap distributions in proton-proton collisions at sqrt(s) = 7 TeV are studied using a minimum bias data sample with an integrated luminosity of 7.1 inverse microbarns. Cross sections are measured differentially in terms of Delta eta F, the larger of the pseudorapidity regions extending to the limits of the ATLAS sensitivity, at eta = +/- 4.9, in which no final state particles are produced above a transverse momentum threshold p_T Cut. [...] arXiv:1201.2808; CERN-PH-EP-2011-220.- Geneva : CERN, 2012 - 30 p. - Published in : Eur. Phys. J. C 72 (2012) 1926

Measurement of the top quark pair production cross-section with ATLAS in the single lepton channel / ATLAS Collaboration A measurement of the production cross-section for top quark pairs (ttˉ) in pp collisions at s√ = 7 TeV is presented using data recorded with the ATLAS detector at the Large Hadron Collider. Events are selected in the single lepton topology by requiring an electron or muon, large missing transverse momentum and at least three jets. [...] arXiv:1201.1889; CERN-PH-EP-2011-201.- Geneva : CERN, 2012 - 20 p. - Published in : Phys. Lett. B 711 (2012) 244-263 Access article: PDF;

Study of jets produced in association with a W boson in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration We report a study of final states containing a W boson and hadronic jets, produced in proton-proton collisions at a center-of-mass energy of 7 TeV. The data were collected with the ATLAS detector at the CERN LHC and comprise the full 2010 data sample of 36 pb−1. [...] arXiv:1201.1276; CERN-PH-EP-2011-218.- Geneva : CERN, 2012 - 45 p. - Published in : Phys. Rev. D 85 (2012) 092002 141.

Search for anomalous production of prompt like-sign muon pairs and constraints on physics beyond the Standard Model with the ATLAS detector / ATLAS Collaboration An inclusive search for anomalous production of two prompt, isolated muons with the same electric charge is presented. The search is performed in a data sample corresponding to 1.6 fb^-1 of integrated luminosity collected in 2011 at sqrt(s) = 7 TeV with the ATLAS detector at the LHC. [...] arXiv:1201.1091; CERN-PH-EP-2011-219.- Geneva : CERN, 2012 - 22 p. - Published in : Phys. Rev. D 85 (2012) 032004

Jet energy measurement with the ATLAS detector in proton-proton collisions at s√ = 7 TeV / ATLAS Collaboration The jet energy scale (JES) and its systematic uncertainty are determined for jets measured with the ATLAS detector at the LHC in proton-proton collision data at a centre-of-mass energy of sqrt(s) = 7 TeV corresponding to an integrated luminosity of 38 inverse pb. [...] arXiv:1112.6426 ; CERN-PH-EP-2011-191. - 2011. - 111 p. Previous draft version - Preprint

Measurement of inclusive jet and dijet production in pp collisions at s√ = 7 TeV using the ATLAS detector / ATLAS Collaboration Inclusive jet and dijet cross sections have been measured in proton-proton collisions at a centre-of-mass energy of 7 TeV using the ATLAS detector at the Large Hadron Collider. The cross sections were measured using jets clustered with the anti-kT algorithm with parameters R=0.4 and R=0.6. [...] arXiv:1112.6297; CERN-PH-EP-2011-192.- Geneva : CERN, 2011 - 53 p. - Published in : Phys. Rev. D 86 (2012) 014022

Search for heavy vector-like quarks coupling to light quarks in proton-proton collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration This letter presents a search for singly produced vector-like quarks, Q, coupling to light quarks, q. The search is sensitive to both charged current (CC) and neutral current (NC) processes, p p --> Q q --> W q q' and p p --> Q q --> Z q q' with a leptonic decay of the vector gauge boson. [...] arXiv:1112.5755; CERN-PH-EP-2011-193.- Geneva : CERN, 2011 - 18 p. - Published in : Phys. Lett. B 712 (2012) 22-39 Access article: PDF;

Observation of a new χb state in radiative transitions to Υ(1S) and Υ(2S) at ATLAS / ATLAS Collaboration The χb(nP) quarkonium states are produced in proton-proton collisions at the Large Hadron Collider (LHC) at s√ = 7 TeV and recorded by the ATLAS detector. Using a data sample corresponding to an integrated luminosity of 4.4 fb−1, these states are reconstructed through their radiative decays to Υ(1S,2S) with Υ→μ+μ−. [...] arXiv:1112.5154; CERN-PH-EP-2011-225.- Geneva : CERN, 2012 - 17 p. - Published in : Phys. Rev. Lett. 108 (2012) 152001

Search for first generation scalar leptoquarks in pp collisions at s√=7 TeV with the ATLAS detector / ATLAS Collaboration We report a search for first generation scalar leptoquarks using 1.03 fb^-1 of proton-proton collisions data produced by the Large Hadron Collider at sqrt{s}=7 TeV and recorded by the ATLAS experiment. Leptoquarks are sought via their decay into an electron or neutrino and a quark, producing events with two oppositely charged electrons and at least two jets, or events with an electron, missing transverse momentum and at least two jets. [...] arXiv:1112.4828; CERN-PH-EP-2011-202.- Geneva : CERN, 2012 - 20 p. - Published in : Phys. Lett. B 709 (2012) 158-176 - Published in : Phys. Lett. B 711 (2012) 442-455 (Erratum) Access article: PDF; Access article (Erratum): PDF;

Search for contact interactions in dilepton events from pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration This Letter presents a search for contact interactions in the dielectron and dimuon channels using data from proton-proton collisions produced by the LHC at s√ = 7 TeV and recorded by the ATLAS detector. The data sample, collected in 2011, corresponds to an integrated luminosity of 1.08 and 1.21 fb−1 in the e+e− and μ+μ− channels, respectively. [...] arXiv:1112.4462; CERN-PH-EP-2011-198.- Geneva : CERN, 2012 - 21 p. - Published in : Phys. Lett. B 712 (2012) 40-58 Access article: PDF;

Measurement of D∗± meson production in jets from pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration This paper reports a measurement of D∗± meson production in jets from proton-proton collisions at a center-of-mass energy of s√ = 7 TeV at the CERN Large Hadron Collider. The measurement is based on a data sample recorded with the ATLAS detector with an integrated luminosity of 0.30 pb−1 for jets with transverse momentum between 25 and 70 GeV in the pseudorapidity range |η| < 2.5. [...] arXiv:1112.4432; CERN-PH-EP-2011-180.- Geneva : CERN, 2012 - 21 p. - Published in : Phys. Rev. D 85 (2012) 052005

Search for scalar bottom pair production with the ATLAS detector in pp Collisions at s√ = 7 TeV / ATLAS Collaboration The results of a search for pair production of the scalar partners of bottom quarks in 2.05 fb−1 of pp collisions at s√ = 7 TeV using the ATLAS experiment are reported. Scalar bottoms are searched for in events with large missing transverse momentum and two jets in the final state, where both jets are identified as originating from a b-quark. [...] arXiv:1112.3832; CERN-PH-EP-2011-195.- Geneva : CERN, 2012 - 18 p. - Published in : Phys. Rev. Lett. 108 (2012) 181802

Search for production of resonant states in the photon-jet mass distribution using pp collisions at s√ = 7 TeV collected by the ATLAS detector / ATLAS Collaboration This Letter describes a model-independent search for production of new resonant states in photon-jet events in 2.11 fb−1 of proton-proton collisions at s√ = 7 TeV. We compare the photon-jet mass distribution to a data-driven background estimate and find consistency with the background hypothesis. [...] arXiv:1112.3580; CERN-PH-EP-2011-203.- Geneva : CERN, 2012 - 18 p. - Published in : Phys. Rev. Lett. 108 (2012) 211802

Search for the Higgs boson in the H→WW(∗)→l+νl−νˉ decay channel in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A search for the Higgs boson has been performed in the H→WW(∗)→l+νl−νˉ channel (l=e/μ) with an integrated luminosity of 2.05/fb of pp collisions at sqrt{s} = 7 TeV collected with the ATLAS detector at the Large Hadron Collider. No significant excess of events over the expected background is observed and limits on the Higgs boson production cross section are derived for a Higgs boson mass in the range 110

Search for Extra Dimensions using diphoton events in 7 TeV proton-proton collisions with the ATLAS detector / ATLAS Collaboration Using data recorded in 2011 with the ATLAS detector at the Large Hadron Collider, a search for evidence of extra spatial dimensions has been performed through an analysis of the diphoton final state. The analysis uses data corresponding to an integrated luminosity of 2.12 fb^-1 of sqrt(s) = 7 TeV proton-proton collisions. [...] arXiv:1112.2194; CERN-PH-EP-2011-189.- Geneva : CERN, 2012 - 20 p. - Published in : Phys. Lett. B 710 (2012) 538-556 Access article: PDF;

Measurement of the W±Z production cross section and limits on anomalous triple gauge couplings in proton-proton collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration This Letter presents a measurement of W±Z production in 1.02 fb−1 of pp collision data at s√ = 7 TeV collected by the ATLAS experiment in 2011. Doubly leptonic decay events are selected with electrons, muons and missing transverse momentum in the final state. [...] arXiv:1111.5570; CERN-PH-EP-2011-184.- Geneva : CERN, 2012 - 19 p. - Published in : Phys. Lett. B 709 (2012) 341-357 Access article: PDF; External link: Preprint

Search for Diphoton Events with Large Missing Transverse Momentum in 1 fb−1 of 7 TeV Proton-Proton Collision Data with the ATLAS Detector / ATLAS Collaboration A search for diphoton events with large missing transverse momentum has been performed using 1.07 fb−1 of proton-proton collision data at s√ = 7 TeV recorded with the ATLAS detector. No excess of events was observed above the Standard Model prediction and 95% Confidence Level (CL) upper limits are set on the production cross section for new physics: σ < (22-129) fb in the context of a generalised model of gauge-mediated supersymmetry breaking (GGM) with a bino-like lightest neutralino, σ < (27-91) fb in the context of a minimal model of gauge-mediated supersymmetry breaking (SPS8) and (15-27) fb in the context of a specific model with one universal extra dimension (UED). [...] arXiv:1111.4116; CERN-PH-EP-2011-160.- Geneva : CERN, 2012 - 21p. - Published in : Phys. Lett. B 710 (2012) 519-537 Access article: PDF;

Measurement of the production cross section for Z/γ∗ in association with jets in pp collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration Results are presented on the production of jets of particles in association with a Z/gamma* boson, in proton-proton collisions at sqrt(s) = 7 TeV with the ATLAS detector. The analysis includes the full 2010 data set, collected with a low rate of multiple proton-proton collisions in the accelerator, corresponding to an integrated luminosity of 36 pb^-1. [...] arXiv:1111.2690; CERN-PH-EP-2011-162.- Geneva : CERN, 2012 - 60 p. - Published in : Phys. Rev. D 85 (2012) 032009

K0s and Λ production in pp interactions at s√ = 0.9 and 7 TeV measured with the ATLAS detector at the LHC / ATLAS Collaboration The production of Kshort and Lambda hadrons is studied in inelastic pp collisions at sqrt(s) = 0.9 and 7 TeV collected with the ATLAS detector at the LHC using a minimum-bias trigger. The observed distributions of transverse momentum, rapidity, and multiplicity are corrected to hadron level in a model-independent way within well defined phase-space regions. [...] arXiv:1111.1297; CERN-PH-EP-2011-168.- Geneva : CERN, 2012 - 29 p. - Published in : Phys. Rev. D 85 (2012) 012001

Search for strong gravity signatures in same-sign dimuon final states using the ATLAS detector at the LHC / ATLAS Collaboration A search for microscopic black holes has been performed in a same-sign dimuon final state using 1.3 fb^-1 of proton-proton collision data collected with the ATLAS detector at a centre of mass energy of 7 TeV at the CERN Large Hadron Collider. The data are found to be consistent with the expectation from the Standard Model and the results are used to derive exclusion contours in the context of a low scale gravity model.. arXiv:1111.0080; CERN-PH-EP-2011-164.- Geneva : CERN, 2012 - 38 p. - Published in : Phys. Lett. B 709 (2012) 322-340 Access article: PDF;

A study of the material in the ATLAS inner detector using secondary hadronic interactions / ATLAS Collaboration The ATLAS inner detector is used to reconstruct secondary vertices due to hadronic interactions of primary collision products, so probing the location and amount of material in the inner region of ATLAS. Data collected in 7 TeV pp collisions at the LHC, with a minimum bias trigger, are used for comparisons with simulated events. [...] arXiv:1110.6191; CERN-PH-EP-2011-147.- Geneva : CERN, 2012 - 41 p. - Published in : J. Instrum. 7 (2012) P01013 IOP Open Access article: jinst_7_01_P01013 - PDF; 1748-0221_7_01_P01013 - PDF;

Searches for supersymmetry with the ATLAS detector using final states with two leptons and missing transverse momentum in s√ = 7 TeV proton-proton collisions / ATLAS Collaboration Results of three searches are presented for the production of supersymmetric particles decaying into final states with missing transverse momentum and exactly two isolated leptons, e or mu. The analysis uses a data sample collected during the first half of 2011 that corresponds to a total integrated luminosity of 1 fb^-1 of sqrt{s} = 7 TeV proton-proton collisions recorded with the ATLAS detector at the Large Hadron Collider. [...] arXiv:1110.6189; CERN-PH-EP-2011-165.- Geneva : CERN, 2012 - 22 p. - Published in : Phys. Lett. B 709 (2012) 137-157 Access article: PDF;

Measurement of the ZZ production cross section and limits on anomalous neutral triple gauge couplings in proton-proton collisions at s√ = 7 TeV with the ATLAS detector / ATLAS Collaboration A measurement of the ZZ production cross section in proton-proton collisions at sqrt(s) = 7 TeV using data recorded by the ATLAS experiment at the LHC is presented. In a data sample corresponding to an integrated luminosity of 1.02 fb^-1 collected in 2011, 12 events containing two Z boson candidates decaying to electrons and/or muons are observed. [...] arXiv:1110.5016; CERN-PH-EP-2011-166.- Geneva : CERN, 2012 - 18 p. - Published in : Phys. Rev. Lett. 108 (2012) 041804

Electron performance measurements with the ATLAS detector using the 2010 LHC proton-proton collision data / ATLAS Collaboration Detailed measurements of the electron performance of the ATLAS detector at the LHC are reported, using decays of the Z, W and J/psi particles. Data collected in 2010 at sqrt(s)=7 TeV are used, corresponding to an integrated luminosity of almost 40 pb^-1. [...] arXiv:1110.3174; CERN-PH-EP-2011-117.- Geneva : CERN, 2012 - 45 p. - Published in : Eur. Phys. J. C 72 (2012) 1909

Hingerty | Brian

Nucleotide excision repair of 2-acetylaminofluorene- and 2-aminofluorene-(C8)-guanine adducts: molecular dynamics simulations elucidate how lesion structure and base sequence context impact repair Mu H, Kropachev K, Wang L, Zhang L, Kolbanovskiy A, Kolbanovskiy M, E Geacintov N, Broyde S. Nucleic Acids Res. 2012 Aug 16 (in press).

Preferred WMSA catalytic mechanism of the nucleotidyl transfer reaction in human DNA polymerase elucidates error-free bypass of a bulky DNA lesion. Lior-Hoffmann L, Wang L, Wang S, Geacintov NE, Broyde S, Zhang Y. Nucleic Acids Res. 2012 Jul 5 (in press).

Structural, energetic and dynamic properties of guanine(C8)-thymine(N3) cross-links in DNA provide insights on susceptibility to nucleotide excision repair. Ding S, Kropachev K, Cai Y, Kolbanovskiy M, Durandina SA, Liu Z, Shafirovich V, Broyde S, Geacintov NE. Nucleic Acids Res. 2012 Mar;40(6):2506-17.

Resistance of bulky DNA lesions to nucleotide excision repair can result from extensive aromatic lesion- base stacking interactions. Reeves DA, Mu H, Kropachev K, Cai Y, Ding S, Kolbanovskiy A, Kolbanovskiy M, Chen Y, Krzeminski J, Amin S, Patel DJ, Broyde S, Geacintov NE. Nucleic Acids Res. 2011 Nov 1;39(20):8752-64.

Probing for DNA damage with β-hairpins: similarities in incision efficiencies of bulky DNA adducts prokaryotic and human nucleotide excision repair systems in vitro. Liu Y, Reeves D, Kropachev K, Cai Y, Ding S, Kolbanovskiy M, Kolbanovskiy A, Bolton JL, Broyde S, Van Houten B, Geacintov NE. DNA Repair (Amst). 2011 Jul 15;10(7):684-96.

Intercalative conformations of the 14R (+)- and 14S (-)-trans-anti-DB[a,l]P-N⁶-dA adducts: modeling and MD simulations. Cai Y, Ding S, Geacintov NE, Broyde S. Chem Res Toxicol. 2011 Apr 18;24(4):522-31.

Ho | Kai-Ming

"Coexistence layered and endohedral cage motifs of Al46", Li-Zhen Zhao, Wen-Cai Lu, Wei Qin, Qing-Jun Zang, C.Z. Wang, and K.M. Ho, Chem. Phys. Lett. (In press) (2012).

"Double icosahedron-based motif of Nin (n=20-30)", W. Song, W. C. Lu, Q. J. Zang, C. Z. Wang, and K. M. Ho, Internatl. J. Quantum Chem. 112, 1717 (2012).

"Coverage-dependent Collective Diffusion of Dense Pb Wetting Layer on Si(111)", L. Huang, C. Z. Wang, M. Z. Li, and K. M. Ho, Phys. Rev. Lett. 108, 026101 (2012).

"Magnetic and electronic properties of the nickel clusters Ni-n (n <= 30)", W. Song, W. C. Lu, C. Z. Wang, and K. M. Ho, Comp. & Theor. Chem. 978, 41 (2011).

"New ultrahigh pressure phases of H2O-ice -- using an adaptive genetic algorithm", Min Ji, K. Umemoto, C. Z. Wang, K. M. Ho and R. M. Wentzcovitch,, Phys. Rev. B (Rapid Communications) 84, 220105(R) (2011).

"Electronic transport in large systems through a QUAMBO-NEGF approach: Application to atomic carbon chains", X. W. Fang, G. P. Zhang, Y. X. Yao, C. Z. Wang, Z. J. Ding, and K. M. Ho, Phys Lett A, 375, 3710 (2011).

"Metal adatom mediated electronic and spin transport properties of zigzag grapheme nanoribbon investigated by QUAMBO-NEGF approach", G. P. Zhang, Xiaojie Liu, C. Z. Wang, Y. X. Yao, W. C. Lu, and K. M. Ho, J. Phys. Chem. C, submitted.

"Segregation and diffusion anisotropy at the Si(111)-SiO interface", S. Q. Wu, C. Z. Wang, Z. Z. Zhu, and K. M. Ho, New Journal of Physics, submitted

Hogan | Daniel

V Alvarez et. al. (NEXT Collaboration). NEXT-100 Technical Design Report (TDR) Executive Summary. JINST 7 T06001 (2012).

Hsiao | Eric

Kattner S., et al., 2012, "The Standardizability of Type Ia Supernovae in the Near-Infrared: Evidence for a Peak-Luminosity Versus Decline-Rate Relation in the Near-Infrared", Publications of the Astronomical Society of the Pacific, Volume 124, p114-127.

Folatelli G., et al., 2012, "Unburned Material in the Ejecta of Type Ia Supernovae", The Astrophysical Journal, Volume 745, p74.

Taddia F., et al., 2012, "The Type II supernovae 2006V and 2006au: two SN 1987A-like events", Astronomy and Astrophysics, Volume 537, p140.

Stritzinger M. D., et al., 2011, "The Carnegie Supernova Project: Second Photometry Data Release of Low-redshift Type Ia Supernovae", The Astronomical Journal, Volume 142, p156.

Burns C. R., et al., 2011, "The Carnegie Supernova Project: Light-curve Fitting with SNooPy", The Astronomical Journal, Volume 141, p19.

Hu | Ying

Y. S. Hu, X. Nan, and H.Cang, Accelerating 3B single molecule super-resolution microscopy with cloud computing, Nat. Methods, accepted, 2012.

Im | Hong

1. Arias, P.G., Im, H.G., Narayanan, P. and Trouve, A. (2011) A computational study of non-premixed flame extinction by water spray, Proc. Combust. Inst. 33:2591-2597.

2. Yoo, C.S., Lu, T., Chen, J.H. and Law, C.K. (2011) Direct numerical simulations of ignition of a lean n- heptane/air mixture with temperature inhomogeneities at constant volume: Parametric study, Combust. Flame 158:1727-1741.

3. Narayanan, P., Baum, H.R. and Trouve, A. (2011) Effect of soot addition on extinction limits of luminous laminar counterflow diffusion flames, Proc. Combust. Inst. 33:2539-2446.

4. Luo, Z., Yoo, C.S., Richardson, E., Chen, J.H., Law, C.K. and Lu, T.F. (2011) Chemical explosive mode analysis for a turbulent lifted ethylene jet flame in highly-heated coflow, Combust. Flame, doi:10.1016/j.combustflame.2011.05.023, in press.

5. Sarathy, S.M., Westbrook, C.K., Mehl, M., Pitz, W.J., Togbe, C., Dagaut, P., Wang, H., Oehlschlaeger, M.A., Niemann, U., Seshadri, K., Veloo, P.S., Ji, C., Egolfopoulos, F. and Lu, T.F. (2011) Comprehensive chemical kinetic modeling of the oxidation of C8 and larger nalkanes and 2-methylalkanes, Combust. Flame, doi:10.1016/j.combustflame.2011.05.007, in press.

6. Luo, Z., Lu, T.F. and Liu, J. (2011) A reduced mechanism for ethylene/methane mixtures with excessive NO enrichment, Combust. Flame, 158: 1245-1254.

7. Sarathy, S.M., Pitz, W.J., Thomson, M.J. and Lu, T.F. (2011) An experimental and kinetic modeling study of methyl decanoate combustion, Proc. Combust. Inst., 33: 399-405.

Irish | Jennifer

Guikema, S. D., Udoh*, I., Irish, J., Nateghi*, R., The effects of hurricane surge in power system outage risk models, Proc. Probabilistic Safety Assessment and Management 2012, Helsinki, Finland (in press).

Ivanov | Ivaylo

Querol-Audi; J; Yan C.; Xu X.; Tsutakawa S.E.; Tsai M.S.; Tainer J.A.; Cooper P.K; Nogales E.; Ivanov I. Repair complexes of FEN1, DNA and Rad9-Hus1-Rad1 are distinguished from their PCNA counterparts by functionally important stability Proceedings of the National Academy of Sciences U.S.A 2012 109, 8528-8533

Tsutakawa, S.E.; Van Wynsberghe, A.; Freudenthal, B.D.; Weinacht, C.P.; Gakhar, L.; Washington, M.T.; Zhuang, Z.; Tainer, J. A.; Ivanov, I. ; Solution X-ray scattering combined with computational modeling reveals multiple conformations of covalently-bound ubiquitin on PCNA Proceedings of the National Academy of Sciences U.S.A. 2011 108, 17672-176727.

Izzo | Valerie

V.A. Izzo, D.A Humphreys, M. Kornbluth, "Analysis of shot-to-shot variability in post-disruption runaway electron currents for diverted DIII-D discharges", Plasma Physics and Controlled Fusion, 54, 095002 (2012). Featured on the Cover of PPCF.

Izzo | Valerie

V A Izzo, D A Humphreys and M Kornbluth, "Analysis of shot-to-shot variability in post-disruption runaway electron currents for diverted DIII-D discharges," Plasma Phys. and Control. Fusion, v54, n9 (2012).

Jansson | Janet

Mackelprang et al., 2011. Metagenomic analysis of a permafrost microbial community reveals a rapid response to thaw. Nature. 480: 368-371. Methe et al., 2012. A framework for human microbiome research. Nature. 486:215-221.

Huttenhower et al., 2012. Structure, function and diversity of the healthy human microbiome. Nature. 486:

Jardin | Stephen

Buttery, R. J.; Boozer, A. H.; Liu, Y. Q.; et al., "The limits and challenges of error field correction for ITER, PHYSICS OF PLASMAS, 19, 056111, (2012)

Ferraro, N. M., "Calculations of two-fluid linear response to non-axisymmetric fields in tokamaks", PHYSICS OF PLASMAS, 19, 056105 (2012)

Ferraro, N. M., "Symmetries of resistive two-fluid magnetohydrodynamics under reversals of toroidal field, current, and rotation", PHYSICS OF PLASMAS, 19,(2012)

Yuan, Xuefei; Jardin, Stephen C.; Keyes, David E., "Numerical simulation of four-field extended magnetohydrodynamics in dynamically adaptive curvilinear coordinates via Newton-Krylov-Schwarz", JOURNAL OF COMPUTATIONAL PHYSICS, 231, 17, pp 5822-5853 (2012)

Poli, F. M.; Kessel, C. E.; Chance, M. S.; et al., "Ideal MHD stability and performance of ITER steady-state scenarios with ITBs", NUCLEAR FUSION, 52, 063027, (2012)

Jardin, S. C., "Review of implicit methods for the magnetohydrodynamic description of magnetically confined plasmas", JOURNAL OF COMPUTATIONAL PHYSICS, 231,pp 822-838,(2012)

Jardin, S.C; Ferraro N. M.; Breslau, J; Chen J, "Multiple timescale calculations of sawteeth and other global macroscopic dynamics of tokamak plasmas", Computational Science & Discovery,5,014002 (2012)

Jasper | Ahren

1) Chong Tao, Craig Richmond, Calvin Mukarakate, Richard Dawes, Scott H. Kable and Scott A. Reid, ?Optical-optical double resonance spectroscopy of the S2 state of CHF and CDF: 1. Spectroscopy Analysis? J. Chem. Phys. 135, 104315 (2011).

2) Craig Richmond, Chong Tao, Calvin Mukarakate, Eric C. Brown, Richard Dawes, Scott H. Kable and Scott A. Reid, ?Optical-optical double resonance spectroscopy of the S2 state of CHF and CDF: 2. Predissociation and mode-specific dynamics?, J. Chem. Phys. 135, 104316 (2011).

Jayaraman | Arthi

1. H.Marsh and A. Jayaraman*,'Morphological Studies of Blends of Conjugated Polymers and Acceptor Molecules using Langevin Dynamics Simulations ' J. Polym Sci B: Polymer Physics in press 2012

Jellinek | Julius

C. Wang, R. S. Berry and J. Jellinek RANGE EFFECTS OF COULOMBIC FORCES ON STRUCTURES, THERMODYNAMIC PROPERTIES AND POTENTIAL ENERGY LANDSCAPES: (KCl)_32 AND RELATED SYSTEMS Chem. Phys. 399, 281 (2012).

P. J. Dietrich, R. J. Lobo-Lapidus, T. Wu, A. Sumer, M. C. Akatay, B. R. Fingland, N. Guo, J. A. Dumesic, C. L. Marshall, E. Stach, J. Jellinek, W. N. Delgass, F. H. Ribeiro, and J. T. Miller AQUEOUS PHASE GLYCEROL REFORMING BY PtMo BIMETALLIC NANO-PARTICLE CATALYST: PRODUCT SELECTIVITY AND STRUCTURAL CHARACTERIZATION, Top. Catal., 55, 53 (2012).

D.Chau, B. McGinnis, J. Talandis, J. Leigh, T. Peterka, A. Knoll, A. Sumer, M. Papka, J. Jellinek A SIMULTANEOUS 2D/3D AUTOSTEREO WORKSTATION Stereoscopic Displays and Applications XXIII, edited by A. J. Woods, N. S. Holliman, G. E. Favalora, Proceedings of SPIE-IS&T Electronic Imaging, SPIE Vol. 8288 (2012).

S. Kwon, G. Krylova, A. Sumer, M. Schwartz, E. Bunel, C. Marshall, S. Chattopadhyay, B. Lee, J. Jellinek, E. CAPPING LIGANDS AS SELECTIVITY SWITCHERS IN HYDROGENATION REACTIONS Nano Letters (accepted).

A. W. Pelzer, J. Jellinek and K. A. Jackson H_2REACTIONS ON SMALL PALLADIUM CLUSTERS

Jena | Puru

? Wu, M. M., Wang, Q., Sun, Q., and Jena, P.: ?Reaction induced magnetic transition in Mn2 dimers?, J. Phys. Chem. A 115, 549 (2011).

? Wu, M. M., Wang, H., Ko, Y. J., Kandalam, A. K., B. Kiran, Wang, Q., Sun, Q., Bowen, K. H., and Jena, P.: ?Manganese Based Magnetic Superhalogens?, Angew. Chem. Int. Ed. 50, 2568 (2011).

? Pradhan, K., Gutsev, G. L., Weatherford, C. A., and Jena, P.: ?A systematic study of neutral and charged 3d-metal trioxides and tetraoxides?, J. Chem. Phys. 134, 144305 (2011).

? Pradhan, K., Gutsev, G., Weatherford, C., and Jena, P.: ?Interactions of a Mn atom with halogen atoms and stability of its half filled 3d-shell?, J. Chem. Phys. 134, 234311 (2011)

? Contescu, C. I., van Benthem, K., Li, S., Bonifacio, C. S., Pennycook, S. J., Jena, P., and Gallego, N. C.: ?Single Pd Atoms in Activated Carbon Fibers and their Contribution to Hydrogen Storage?, Carbon 49, 4050 (2011)

? Sa L., Zhao, H., and Jena, P.: ?Ti-Doped Nano Porous Graphene: A Material for Hydrogen Storage and Sensor?, Frontiers of Phys. 6, 204 (2011).

? Musfeldt, J. L., Liu, Z., Li, S., Kang, J., Jena, P., Manson, J., Schlueter, J., Carr, L. G., Whangbo, M.: ?Pressure-induced local structure distortion in Cu(pyz)F2(H2O)2, J. Inorg. Chem. 50, 6347 (2011).

? Scheicher, R. H, Li, S., Arahujo, C. M., Blomqvist, A., Ahuja, R., and Jena, P.: ?Theoretical study of C60 as catalyst for dehydrogenation in LiBH4,?, J. Nanotechnology 22, 335401 (2011)

? Reich, T. E., Jackson, K. T., Li, S., Jena, P., and El-Kaderi, H. M.: ?Synthesis and characterization of highly porous borazine-linked polymers and their performance in hydrogen storage applications?, J. Mat. Chem. 21, 10629 (2011).

? Pradhan, K. and Jena, P.: ?Potential Candidates for Hyperhalogens: A Comparative Study of BO2, AlO2, and VO3?, J. Chem. Phys. 135, 144305 2011)

? Samanta, D., Wu, M. M., and Jena, P.: ?Au(CN)n Complexes: ?Superhalogens with pesudohalogens as building blocks?, J. Inorg. Chem. 50, 8918 (2011)

? Li, X. W., Wang, Q., and Jena, P.: ?Ferromagnetism in 2-D carbon chains linked by 1,3,5-benzenetriyl units?, J. Phys. Chem. C 115, 19621 (2011)

? Paduani, C., Wu, M., Willis, M., and Jena, P.: ?Theoretical Study of the Stability and Electronic Structure of Al(BH4)n and Al(BF4)n (n=1-4) and their Hyperhalogen Behavior?, J. Phys. Chem. A 115, 10237 (2011)

? Samanta, D. Wu, M. M., and Jena, P.: ?Unique Spectroscopic Signature of Nearly Degenerate Isomers of Au(CN)3 Anion?, J. Phys. Chem. Letters 2, 3027 (2011)

? Wu, M. M., Zhong, X., Wang, Q., Sun, Q., Pandey, R., and Jena, P.: "Anisotropy and Transport Properties of Tubular C-BN Janus Nanostructures", J. Phys. Chem. C 115, 23978 (2011)

? Ko, Y. J., Wang, H., Pradhan, K., Koirala, P., Kandalam, A., Bowen, K., and Jena, P.: ?Superhalogen Properties of CumCln Clusters: Theory and Experiment?, J. Chem. Phys. 135, 244312 (2011)

? Li, X., Bowen, Jr., K. H., Jena, P., and Kandalam, A.: ?Photoelectron Spectroscopic Study of Iron-Pyrene Cluster Anions?, J. Chem. Phys. 135, 204301 (2011)

? Pradhan, K. and Jena, P.: ?Double exchange mediated ferromagnetic coupling between Co atoms in di-cobalt complex?, Appl. Phys. Letters. 99, 153105 (2011)

? Pathak, B., Pradhan, K., Hussain, T., Ahuja, R., and Jena P.: ?Functionalized boranes for hydrogen storage?, Chem. Phys. Chem. 13, 300 (2012).

? Paduani, C. and Jena, P.: ?A recipe for designing m

Ji | Chueng Ryong

C.~-R.~Ji and Y.~Tokunaga, %``Light-Front Dynamic Analysis of Bound States in Scalar Field Model,'' arXiv:1205.3812 [nucl-th], Phys. Rev. D, in press.

B.~L.~G.~Bakker and C.~-R.~Ji, %``Kinematical issues in the GPD formulation of DVCS,'' Few Body Syst. { bf 52}, 285 (2012).

H.~-M.~Choi and C.~-R.~Ji, %``Light-front zero-mode issue for the transition form factors between pseudoscalar and vector mesons,'' Few Body Syst. { bf 52}, 409 (2012).

Jiang | De-en

1. Qian, H.; Jiang, D. E.; Li, G.; Gayathri, C.; Das, A.; Gil, R. Jin, R.* "Monoplatinum Doping of Gold Nanoclusters and Catalytic Application", J. Am. Chem. Soc., in press (http://dx.doi.org/10.1021/ja307657a).

2. Jiang, D. E.*; Walter, M.* "The halogen analogs of thiolated gold nanoclusters." Nanoscale, 4, 4234-4239 (2012). (Invited article; Cover Article).

3. Babarao, R.; Dai, S. Jiang, D. E.* "Nitrogen-Doped Mesoporous Carbon for Carbon Capture: A Molecular Simulation Study." J. Phys. Chem. C, 116, 7106

4. Li, F.Y.; Jiang, D. E.*; Zeng, X. C.; Chen, Z. F.* "Mn Monolayer Modified Rh for Syngas-to-Ethanol Conversion: A First-Principles Study." Nanoscale, 4, 1123 (2012). (Cover Article).

5. Li, F.Y.*; Jin, P.; Jiang, D. E.; Wang, L.; Zhang, S.B.; Zhao, J. J.; Chen, Z.F. "B80 and B101?103 clusters: Remarkable stability of the core-shell structures established by validated density functionals", J. Chem. Phys., 136, 074302 (2012). (doi).

6. Jiang, D. E.*; Walter, M.* "Au40: A Large Tetrahedral Magic Cluster", Phys. Rev. B, 84, 193042 (2011).

7. Jupally, V. R.; Kota, R.; Dornshuld, E.; Mattern, D. L.; Tschumper, G. S.; Jiang, D. E.; Dass, A.* "Inter-staple Dithiol Crosslinking in Au25(SR)18 Nanomolecules: A Combined Mass Spectrometric and Computational Study", J. Am. Chem. Soc., 133, 20258 (2011).

Jones | Terry

* Yanhua Sun, Genbin Zheng, Ryan Olson, Terry Jones, and Laxmikant Kale. A uGNI-Based Asynchronous Message-driven Runtime System for Cray Supercomputers with Gemini Interconnect. 26th IEEE International Parallel & Distributed Processing Symposium (IEEE IPDPS 2012). Shanghai, China. May, 2012.

* Yanhua Sun, Gengbin Zheng, Chao Mei, Eric Bohm, James Phillips, Laxmikant Kale, and Terry Jones. Optimizing Fine-grained Communication in a Biomolecular Simulation Application on Cray XK6. The 25th International Conference for High Performance Computing, Networking, Storage and Analysis (SC'12). Salt Lake City, UT. November 2012.

Ju | Yiguang

1. Pascal Di?vart, Sang Hee Won, Stephen Dooley, Frederick L. Dryer, and Yiguang Ju, A Kinetic Model for Methyl Decanoate Combustion, Combustion and Flame, 159:1793?1805, 2012.

2. Pascal Di?vart, Sang Hee Won, Jing Gong, Stephen Dooley, Yiguang Ju, A Comparative Study of Chemical Kinetic Characteristics of Methyl Esters in Diffusion Flame Extinction, Proceedings of Combustion Institute 34, 2012, in

Kanai | Yosuke

?X-ray Transient Absorption and Picosecond IR Spectroscopy of (Fulvalene)tetracarbonyl-diruthenim on Photoexcitaion? M. R. Harpham, S. C. Nguyen, Z. Hou, J. C. Grossman, C. B. Harris, M. W. Mara, A. B. Stickrath, Y. Kanai, A. M. Kolpak, D. Lee, D. Liu, J. P. Lomont, K. Moth-Poulsen, N. Vinokuro, L. X. Chen, K. P. C. Vollhardt, Angew. Chem. Int. Ed., 51, 7692 (2012)

?Biomimetic Carbon Nanotubes for Catalytic CO2 Hydrolysis: First Principles Investigation on Role of Oxidation State and Metal Substitution in Porphyrin? D. Lee and Y. Kanai, J. Phys. Chem. Lett., 3, 1369

Kanai | Yosuke

?X-ray Transient Absorption and Picosecond IR Spectroscopy of (Fulvalene)tetracarbonyl-diruthenim on Photoexcitaion? M. R. Harpham, S. C. Nguyen, Z. Hou, J. C. Grossman, C. B. Harris, M. W. Mara, A. B. Stickrath, Y. Kanai, A. M. Kolpak, D. Lee, D. Liu, J. P. Lomont, K. Moth-Poulsen, N. Vinokuro, L. X. Chen, K. P. C. Vollhardt, Angew. Chem. Int. Ed., 51, 7692 (2012)

?Biomimetic Carbon Nanotubes for Catalytic CO2 Hydrolysis: First Principles Investigation on Role of Oxidation State and Metal Substitution in Porphyrin? D. Lee and Y. Kanai, J. Phys. Chem. Lett., 3, 1369

Karimabadi | Homa

Byna, S., J. Chou, O. Rubel, Prabhat, H. Karimabadi, W. Daughton, V. Roytershteyn, E. W. Bethel, M. Howison, Ke-Jou Hsu, Kuan-Wu Lin, A. Shoshani, A. Uselton, Parallel I/O, Analysis, and Visualization of a Trillion Particle Simulation,Proceedings of SuperComputing 2012, Nov., Salt Lake City, Utah, 2012.

Karplus | Martin

C. Crenshaw, K. Nam, K. Oo, P. Kutchukian, B. Bowman, M. Karplus and G. Verdine. Enforced presentation of an extrahelical guanine to the lesion recognition pocket of human 8-oxoguanine gylcosylase, hOGG1, J. Biol. Chem. 287, 24916, 2012

G. Karthikeyan, C. Zambaldo, S. Barluenga, V. Zoete, M. Karplus, and N. Winssinger Asymmetric Synthesis of Pochonin E and F, Revision of Their Proposed Structure, and Their Conversion to Potent Hsp90 Inhibitors.Chem. Eur. J., 18, 8978, 2012

V. Ovchinnikov, M. Cecchini, E. Vanden-Eijnden, and M. Karplus A Conformational Transition in the Myosin VI Converter Contributes to the Variable Step Size, Biophysical J., 101, 2436, 2011

V. Ovchinnikov and M. Karplus, Analysis and Elimination of a Bias in Targeted Molecular Dynamics Simulations of Conformational Transitions: Application to Calmodulin, J. Phys. Chem. B, 116, 8584, 2012

Qi Y, Nam K, Spong MC, Banerjee A, Sung RJ, Zhang M, Karplus M and Verdine GL. Strandwise translocation of a DNA glycosylase on undamaged DNA, Proc. Natl. Acad. Sci. USA 2012, 109,1086, 2012

Kasen | Daniel

P. Nugent, M. Sullivan, B. Cenko, R. Thomas, D. Kasen, et al., ?Supernova SN2011fe from an exploding carbon-oxygen white dwarf star?, Nature, 480, 344 (2011).

J. Bloom, D. Kasen, et al., ?A compact degenerate primary-star progenitor of SN 2011fe?, ApJL, 744, 17 (2012).

E. Quataert and D. Kasen, ?Swift 1644+57: the longest gamma-ray burst??, MNRAS Letters, 419, 1, (2012).

K. Shen, L. Bildsten, D. Kasen and E. Quataert, ?The long term evolution of double white dwarf mergers?, ApJ, 748, 35 (2012).

T. Pan, D. Kasen, and A. Loeb, ?Pair-instability supernovae at the epoch of reionization?, MNRAS, 422, 2701 (2012).

Kathmann | Shawn

1. J. Liu, W. H. Miller, G. S. Fanourgakis, S. S. Xantheas, I. Sho and S. Saito, "Insights in Quantum Dynamical Effects in the Infrared Spectroscopy of Liquid Water from a Semiclassical Study with an Ab Initio-Based Force Field", Journal of Chemical Physics 135, 244503 (2011).

2. S. Yoo and S. S. Xantheas, "Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24" Handbook of Computational Chemistry, J. Leszczynski (ed.), Springer Science+Business Media B. V., ISBN 978-94-007-0710-8, pp. 761-792 (2012).

3. R. L. Sams, S. S. Xantheas, and T. A. Blake, "Vapor Phase Infrared Spectroscopy and ab initio Fundamental Anharmonic Frequencies of Ammonia Borane", Journal of Physical Chemistry A 116, 3124 (2012).

4. S. S. Xantheas, "Low-lying energy isomers and global minima of aqueous nanoclusters: Structures and corresponding spectroscopic features of the pentagonal dodecahedron (H2O)20 and (H3O)+(H2O)20", Special issue on "Nano-Thailand: Nanotechnology for A Sustainable World" (invited), Canadian Journal of Chemical Engineering 90, 843 (2012).

5. D. S. Lambrecht, L. McCaslin, S. S. Xantheas, E. Epifanovsky, and M. Head-Gordon, ?Refined energetic ordering for sulfate-water (n=3-6) clusters using high-level electronic structure calculations?, Peter Taylor Special Issue (invited), Molecular Physics, DOI: 10.1080/00268976.2012.708442 (2012).

6. SJ Cox, SM Kathmann, JA Purton, MJ Gillan (UCL), A Michaelides, "Non-hexagonal ice at hexagonal surfaces : the role of lattice mismatch" Phys. Chem. Chem. Phys. 14, 7944 (2012).

Keller | Keith

Novichkov, P.S., et al., RegPrecise web services interface: programmatic access to the transcriptional regulatory interactions in bacteria reconstructed by comparative genomics. Nucleic acids research, 2012. p. W604-8.

Keegan, K.P., et al., A platform-independent method for detecting errors in metagenomic sequencing data: DRISEE. PLoS computational biology, 2012. 8(6): p. e1002541.

Kemper | Alexander

1. Pulsed high harmonic generation of light due to pumped Bloch oscillations in noninteracting metals, J. K. Freericks, A. Y. Liu, A. F. Kemper, and T. P. Devereaux, to be published to Physica Scripta.

Kent | Paul

1. Govardhan Reddy, Zhenxing Liu and D. Thirumalai, "Denaturant-dependent folding of GFP", Accepted in Proc. Natl. Acad. Sci. (2012) http://dx.doi.org/10.1073/pnas.1201808109

2. C. Iacovella, W. French, B. G. Cook, P. R. C. Kent and P. T. Cummings. The role of polytetrahedral structures in the elongation and rupture of gold nanowires. ACS Nano 5 10065 (2011).

3. Y. Zhang, X. Ke, P. R. C. Kent, C. Chen, and J. Yang. "Anomalous Lattice Dynamics near Ferroelectric Instability in PbTe". Physical Review Letters 107 175503 (2011).

4. Nan Lin, Emanuel Gull, Andrew J. Millis. Two-particle response in Cluster Dynamical Mean-Field Theory: Formalism and application to the Raman Response of High-temperature Superconductors, arXiv:1206.0023., Accepted in Physical Review Letters (2012)

5. Matanovic, P. R. C. Kent, F. H. Garzon and Neil J. Henson: Density Functional Theory Study of Oxygen Reduction Activity on Ultrathin Platinum Nanotubes, J. Phys. Chem. C, 116, 16499 (2012)

6. Matanovic, P. R. C. Kent, F. H. Garzon and Neil J. Henson: Theoretical Study of the Structure, Stability and Oxygen Reduction Activity of Ultrathin Platinum Nanowires, accepted in ECS Transactions (2012)

7. Lee Y.L and Morgan D., Ab initio and empirical defect modeling of LaMnO(3 +/-delta) for solid oxide fuel cell cathodes, Physical Chemistry Chemical Physics 14 290 (2012)

8. Sponer, J. E.; Mladek, A.; Fuentes-Cabrera, M., Sponer, J. Fomamide-Based Prebiotic Synthesis of Nucleobases: Kinetically Accessible Reaction Route. J. Phys. Chem. A. 116 720 (2011).

9. Giorgia Brancolini and Rosa Di Felice. Combined effects of metal complexation and size expansion in theelectronic structure of DNA base pairs. J. Chem. Phys. 134 205102 (2011)

10. Myeong H. Lee, Giorgia Brancolini, Rafael Gutierrez, Rosa Di Felice, and Gianaurelio Cuniberti. Probing Charge Transport in Oxidatively Damaged DNA-Sequences under the Influence of Structural Fluctuations. J. Phys. Chem. B, 116 10977 (2012)

11. J. Yu, J. Woo, A. Borisevich, Y. Xu*, and V.V. Guliants. A combined HAADF STEM and DFT Study of tantalum and niobium locations in the Mo-V-Te-Ta(Nb)-O M1 phases. Catalysis Communications, accepted. (2012)

12. Y. Xu. Decomposition of furan on Pd(111), Topics in Catalysis, 55 (2012) 290-299. DOI: 10.1007/s11244-012-9797-z

13. A. Lopez-Bezanilla, J. Huang, H. Terrones, B. G. Sumpter, Structure and Electronic Properties of Edge-Functionalized Armchair Boron Nitride Nanoribbons. J. Phys. Chem. C, 2012, 116, 29, 15675-15681.

14. Y.-N. Wu, N. Kebaili, H.-P. Cheng, A. Masson, and C. Brechignac, Enhancement of Ag cluster mobility on Ag surfaces by chloridation, Accepted in Journal of Chemical Physics (2012)

15. Y.-N. Wu, M. Schmidt, J. Leygnier, H.-P. Cheng, A. Masson, and C. Br??chignac, Adsorption of small molecules on silver cluster, Journal of Chemical Physics, 136, 024314 (2012)

16. Srivastava, Manoj K; Wang, Yan; Zhang, X.-G.; Nicholson, D.M.C.; and Cheng, Hai-Ping. Plane-wave transport method for low-symmetry lattices and its application, Phys Rev B86, 07513(2012).

17. Wang, Yun-Peng; Han, Xiu-Feng; Wu, Yu-Ning; and Cheng, Hai-Ping. Adsorption of tris(8-hydroxyquinoline)aluminum molecules on cobalt surfaces , Phys Rev B85, 144430 (2012)

18. Manoj K.; Wang, Yan; Kemper, A. F.; Cheng, Hai-Ping. Density functional study of gold and iron clusters on perfect and defected graphene Srivastava,. Phys Rev B85,165444 (2012)

19. Cao, Chao; Chen, Yun-wen; Wu, Yuning; et al; Cheng Hai-Ping. OPAL: A Multiscale Multicenter Simulation Package Based on MPI-2 Protocol, Intl. J. Quant. Chem. 11, 4020 (2011)

20. Chu, Iek-Heng; Radulaski, Marina; Vukmirovic, Nenad; Cheng, Hai-Ping and Wang, LW. Charge Transport in a Quantum Dot Supercrystal, , J. Phys. Chem. C 115, 21409 (2011)

21. Chen, Yun-Wen; Chu, Iek-Heng; Wang, Yan; Cheng, Hai-Ping. Water thin film-silica interaction on alpha-quartz (0001) surfaces, Phys Rev B 84,155444 (2011)

22. V. Iancu, P. R. C. Kent, S. Hus, H. Hu, C. G. Zeng and H. H. Weitering. Structure and growth of quasi one-dimensional YSi2 nanophases on Si(100). Accepted in Journal of Physics: Condensed Matter (2012)

Khanna | Shiv

1. ?Theoretical studies of the stability and oxidation of Pdn (n=1-7) clusters on rutile TiO2(110): Adsorption on the stoichiometric surface?, S. Vincent Ong and S. N. Khanna, J. Phys. Chem. C 116, 3105-3111 (2012).

2. ?Shell Magnetism in Transition Metal Doped Calcium Superatom? V. Chauhan, V. M. Medel, J. U. Reveles, S. N. Khanna, and P. Sen, Chem. Phys. Lett. 528, 39-43 (2012).

Kherlopian | Armen

Bot CT, Kherlopian AR, Ortega FA, Christini DJ.Real-Time Human and Guinea Pig Action Potentials Anthropomorphized from Neonatal Mouse Cardiomyocytes, Biophysical Journal 2012, Volume 102, Issue 3, 35a.

Kherlopian AR, Ortega FA, Christini DJ. Cardiac myocyte model parameter sensitivity analysis and model transformation using a genetic algorithm. Genetic and Evolutionary Computation 2011: 755-

Kherlopian AR, Christini DJ. Automated tuning of ionic conductances in cardiac myocyte models. Gordon Research Conference: Cardiac Arrhythmia Mechanisms 2011.

Kherlopian AR, Christini DJ. Tuning ionic conductances in cardiac myocyte models, Biophysical Journal 2011: Volume 100, Issue 3, Supplement 1, 155-156.

Kilin | Dmitri

1. Talgat M. Inerbaev, Dmitri S. Kilin, James Hoefelmeyer, Atomistic Simulation of Dissipative Charge Carrier Dynamics for Photocatalysis, MRS Proceedings, 1390, mrsf11-1390-i03-03 (2012) In print (5)

2. Meng, Berry, May, Kilin, Sequential Hydrogen Desorption from a Pt13H24 cluster modeled by ab initio molecular dynamics, International Journal of Quantum Chemistry (2012, in print, DOI: 10.1002/qua.24301)

3. Jensen, Kilin, Doped anatase (100) thin film surface computational model for photoelectrochemical cell, International Journal of Quantum Chemistry (2012, in print, DOI: 10.1002/qua.24290)

4. Zhang, Kilin, Computational Modeling of Wet TiO2 (001) Anatase Surfaces Functionalized by Transition Metal Doping, International Journal of Quantum Chemistry (2012, in print, DOI: 10.1002/qua.24289)

5. Chen, Schmitz, Kilin, Computational Simulation of the p-n Doped Silicon Quantum Dot, International Journal of Quantum Chemistry (2012, in print, DOI: 10.1002/qua.24291)

6. Yao, Berry, May, Kilin, Optical Properties of Host Material for Phosphors by Computational Modeling, International Journal of Quantum Chemistry (2012, in print, DOI: 10.1002/qua.24292) Under review (2)

7. Tijo Vazhappilly, Dmitri S. Kilin, and David A. Micha, Photoabsorbance and Photovoltage of Crystalline and Amorphous Silicon Slabs with Silver Adsorbates, Journal of Physical Chemistry C (2012, provisionally accepted)

8. Andrei Kryjevski, Dmitri Kilin, Svetlana Kilina, Dynamics of Photoexcitations in Arrays of Semiconductor Quantum Dots: Ab Initio Computation??? Journal of Physical Chemistry C (2012, under review)

9. Ivan A. Mikhailov, Jiangchao Chen, Andrew Schmitz, and Dmitri S. Kilin Polarization of elongated Si-nanoparticles Co-Doped with Al and P Atoms (2012, in preparation)

10. Talgat Inerbaev, James Hoefelmeyer, Dmitri Kilin, Photoinduced charge transfer from titania to ruthenia nanocatalyst (2012, in preparation)

11. Iek-Heng Chu, Dmitri S. Kilin, Hai-Ping Cheng, First-principles studies of the photoinduced charge transfer in functionalized carbon nanotubes (2012, in preparation)

Kilina | Svetlana

S. Gangopadhyay*, A. Masunov, and S. Kilina; Hubbard U on the Ligand Atoms is Necessary for Quantitative Prediction of Heisenberg Exchange Parameters. J. Phys. Chem. Lett. 2012 (second review)

C. Olson1, C. L. Heth, S. H. Lapidus, P. W. Stephens, G. J. Halder, and K. Pokhodnya; Spectroscopic study of (two-dimensional) molecule-based magnets: [MII(TCNE)(NCMe)2][SbF6] (M = Fe, Mn, Ni); J. Chem. Phys. 135, 024503 (2011)

Kioupakis | Emmanouil

J. Noffsinger, E. Kioupakis, C. G. Van de Walle, S. G. Louie, and M. L. Cohen, Phonon-assisted optical absorption in silicon from first principles, Phys. Rev. Lett. 108, (2012) 167402

H. Peelaers, E. Kioupakis, and C. G. Van de Walle, Fundamental limits on optical transparency of transparent conducting oxides: free-carrier absorption in SnO2, Appl. Phys. Lett. 100 (2012) 011914

Klein | Richard

"Anisotropy Lengthens the Decay Time of Turbulence in Molecular Clouds", Hansen, C. E., McKee, C. F., & Klein, R. I. 2011, ApJ, 738, 88

"Feedback Effects on Low-mass Star Formation", Hansen, C. E., Klein, R. I., McKee, C. F., & Fisher, R. T. 2012, ApJ, 747, 22

"Radiation-hydrodynamic Simulations of the Formation of Orion-like Star Clusters. I. Implications for the Origin of the Initial Mass Function", Krumholz, M. R., Klein, R. I., & McKee, C. F. 2011, ApJ, 740, 74

"Radiation-Hydrodynamic Simulations of the Formation of Orion-Like Star Clusters II. The Initial Mass Function from Winds, Turbulence, and Radiation", Krumholz, M. R., Klein, R. I., & McKee, C. F. 2012 ApJ, 754, 71

"A Stable, Accurate Methodology for High Mach Number, Strong Magnetic Field MHD

Turbulence with Adaptive Mesh Refinement: Resolution and Refinement Studies", Li, P. S., Martin, D. F., Klein, R. I., & McKee, C. F. 2012, ApJ, 745, 139

Ko | Kwok

Wencan Xu et al., "Design, simulations, and conditioning of 500 kW fundamental power couplers for a superconducting rf gun", Phys. Rev. Special Topics - Accelerators and Beams 15, 072001 (2012).

Kolomensky | Yury

F. Alessandria et al., CUORE crystal validation runs: results on radioactive contamination and extrapolation to CUORE background Astropart. Phys. 35 (2012) 839?849

Kong | Lingzhu

Lingzhu Kong, Xifan Wu and Roberto Car, Role of quantum nuclei and local fields in the x-ray absorption spectra of water and ice, accepted by Phys. Rev. B

Koplik | Joel

T. S. Lo and J. Koplik, Suspension flow and sedimentation in self-affine fractures, Phys. Fluids 24, 053303 (2012).

Kotamarthi | V. Rao

Spectral Nudging for downscaling applications: Evaluation based on surface projections with the WRF Jiali Wang and V. R. Kotamarthi (manuscript in preparation for the Journal of Applied Meteorology and Climatology)

Kral | Petr

1) A. Baskin, W.-Y. Lo, and P. Kral, Clusters and Lattices of Particles Stabilized by Dipolar Coupling, ACS Nano 6, 6083 (2012).

2) H. Chan, A. Demortiere, L. Vukovic;, P. Kral, and C. Petit, Colloidal Nanocube Supercrystals Stabilized by Multipolar Coulombic Coupling, ACS Nano 6, 4203 (2012).

3) J. Russell, P. Zapol, P. Kral, and L. A. Curtiss, Methane bond activation by Pt and Pd sub-nanometer clusters supported on graphene and carbon nanotubes, Chem. Phys. Lett. 536, 9 (2012).

4) J. Russell, B. Wang and P. Kral, Nanodroplet Transport on Vibrated Nanotubes, J. Phys. Chem. Lett 3, 353 (2012).

5) J. W. Bae, R. M. Pearson, N. Patra, S. Sunoqrot, L. Vukovic, P. Kral, and S. Hong, Dendron-mediated self-assembly of highly PEGylated block copolymers: a modulated nanocarrier platform, Chem. Comm. 47, 10302 (2011).

6) L. Vukovic, S. D. Drake, F. A. Khatib, A. Madriaga, K. S. Brandenburg, P. Kral, and H. Onyuksel, Structure and Dynamics of Highly PEG-ylated Sterically Stabilized Micelles in Aqueous Media, JACS 133, 13481 (2011).

7) A. Baskin and P. Kral, Electronic Structures of Porous Nanocarbons, Scientific Reports 1, 36 (2011).

8) J. He, X. -M. Lin, H. Chan, L. Vukovic, P. Kral, and H. M. Jaeger, Diffusion and Filtration Properties of Self-Assembled Gold Nanocrystal Membranes, Nano Letters 11, 2430 (2011).

9) P. Kral, L. Vukovic, N. Patra, B. Wang, K. Sint and A. Titov, Control of Rotary Motion at the Nanoscale: Motility, actuation, self-assembly, J. Nanosci. Lett. 1, 128 (2011).

10) N. Patra and P. Kral, Controlled Self-assembly of filled Micelles on Nanotubes, JACS (Communication) 133, 6146 (2011).

11) H. Chan and P. Kral, Self-standing Nanoparticle Membranes and Capsules, Nanoscale 3, 1881 (2011).

12) N. Patra, Y. Song, and P. Kral, Self-assembly of Graphene Nanostructures on Nanotubes, ACS Nano 5, 1798

Krishnamoorthy | Sriram

W. Ma and S. Krishnamoorthy. "Data-driven Fault Tolerance for Work Stealing Computations". 26th International Conference on Supercomputing (ICS), June 2012

J. Lifflander, S. Krishnamoorthy, and L. Kale. "Work Stealing and Persistence-based Load Balancers for Iterative Overdecomposed Applications". ACM Symposium on High-Performance Parallel and Distributed Computing (HPDC), June 2012

J. Daily, S. Krishnamoorthy, A. Kalyanaraman. "Towards Scalable Optimal Sequence Homology Detection". Workshop on Parallel Algorithms and Software for Analysis of Massive Graphs (ParGraph),

December 2012 (Accepted)

Kritz | Arnold

A H Kritz, T Rafiq, C Kessel, G Bateman, D C McCune, R V Budny, A Y Pankin, Integrated Modeling for Prediction of Optimize ITER Performance, Nuclear Fusion 51, 123009 (2011).

T Rafiq, A H Kritz, C Kessel, G Bateman, D C McCune, and R V Budny, Effect of pedestal height and internal transport barriers on ITER target steady state simulations, Physics of plasmas 18, 112508 (2011).

H. Kohno, J. R. Myra, and D. A. D'Ippolito, Numerical Analysis of Radio- Frequency Sheath-Plasma Interactions in the Ion Cyclotron Range of Frequencies, Phys. Plasmas 19, 012508 (2012).

H. Kohno, J. R. Myra, and D. A. D'Ippolito, A Finite Element Procedure for Radio-Frequency Sheath-Plasma Interactions in the Ion Cyclotron Range of Frequencies, Comput. Phys. Commun. 183, 2116 (2012).

Kronik | Leeor

A. Biller, I. Tamblyn, J. B. Neaton, L. Kronik, ?Electronic level alignment at a metal-molecule interface from a short-range hybrid functional?, J. Chem. Phys. 135, 164706 (2011).

S. Sharifzadeh, A. Biller, L. Kronik, J. B. Neaton, ?Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles?, Phys. Rev. B 85, 125307 (2012).

Kruger | Scott

A.H. Hakim, T.D. Rognlien, R.J. Groebner, J. Carlsson, J.R. Cary, S.E. Kruger, M. Miah, A. Pankin, A. Pletzer, S. Shasharina, S. Vadlamani, R. Cohen, and T. Epperly, Coupled core- edge simulations of H-mode buildup using the Fusion Application for Core-Edge Transport Simulations (FACETS) code, Phys. Plasmas 19, 032505 (2012).

Lacis | Andrew

1. Q. Ma, R. H. Tipping, and N. N. Lavrentieva, Causal Correlation Functions and Fourier Transforms: Application in Calculating Pressure Induced Shifts, JQSRT 113, 936 (2012).

2. J. Lamouroux, R. R. Gamache, A. L. Laraia, Q. Ma, and R. H. Tipping, Comparison of Trajectory Models in Calculations of N2-Braodened Half-widths and N2-Induced Line Shifts for the Rotational Band of H216O and Comparison with Measurements, JQSRT 113, 951 (2012).

3. Q. Ma, R. H. Tipping, and N. N. Lavrentieva, Theoretical Studies of N2-Broadened Half-widths of H2O Lines Involving High J Sates, Mol. Phys. 110, 307 (2012).

4. Q. Ma, R. H. Tipping, and N. N. Lavrentieva, Pair Identity and Smooth Variation Rules Applicable for the Spectroscopic Parameters of H2O Transitions Involving High J States. Mol. Phys. 109, 1925

Landman | Uzi

1. "Unified microscopic approach to the interplay of pinned-Wigner-solid and liquid behavior of the lowest Landau-level states in the neighborhood of nu = 1/3", C. Yannouleas and U. Landman, Phys. Rev. B 84, 165327 (2011).

2. "Oxidation of Magnesia-Supported Pd30 Nanoclusters and Catalyzed CO Combustion: Size-Selected Experiments and First-Principles Theory", B.Yoon, U.Landman, V.Habibpour, C. Harding, S. Kunz, U. Heiz, M. Moseler, M. Walter, J. Phys. Chem. C, 116, 9594(2012).

3. "Patterns of the Aharonov-Bohm oscillations in graphene nanorings", I.Romanovsky, C. Yannouleas, U. Landman, Phys. Rev. B, 85, 165434 (2012).

Langston | Michael

J. D. Eblen, M. A. Langston, C. A. Phillips and G. L. Rogers. "The Maximum Clique Enumeration Problem: Algorithms, Applications and Implementations," Lecture Notes in Bioinformatics 6674 (2011), 306-319, full version accepted for publication in BMC Bioinformatics.

J. J. Jay, J. D. Eblen, Y. Zhang, M. Benson, A. D. Perkins, A. M. Saxton, B. H. Voy, E. J. Chesler and M. A. Langston. "A Systematic Comparison of Genome Scale Clustering Algorithms," Lecture Notes in Bioinformatics 6674 (2011), 416-427, full version accepted for publication in BMC Bioinformatics.

N. Bruce, M. F. Miles, C. A. Phillips, M. A. Langston, P. Vorster, R. W. Williams, A. R. Wolen and T. York. "Genetic Dissection of Acute Ethanol Responsive Gene Networks in Prefrontal Cortex: Functional and Mechanistic Implications," PLoS ONE 7 (2012), e33575.

B. A. Andersson, F. Barrens, M. Benson, S. Bruhn, S. Chavali, B. S. Egan, E. Hovig, R. Mobini, M. A. Langston, G. L. Rogers, G. K. Sandve and H. Wang. "Increased Expression of IRF4 and ETS1 in CD4+ Cells from Patients with Intermittent Allergic Rhinitis," Allergy 67 (2012), 33-40.

E. J. Baker, J. J. Jay, J. A. Bubier, M. A. Langston and E. J. Chesler. "GeneWeaver: a Web-based System for Integrative Functional Genomics," Nucleic Acids Research 40 (2012), D1067-D1076.

M. Benson and M. A. Langston. "Inferring Networks for Disease," in Systems Biology (R. A. Meyers, editor), Wiley-VCH, 2012, 565-592.

M. A. Langston. "Fixed-Parameter Tractability, A Prehistory," in The Multivariate Complexity Revolution and Beyond: Papers in Honour of Michael R. Fellows (H. L. Bodlaender, R. Downey, F. V. Fomin and D. Marx editors), Springer, 2012, 3-16.

J. D. Eblen, M. A. Langston, C. A. Phillips and G. L. Rogers. "The Use of Fast Approximate Graph Coloring to Enhance Exact Parallel Algorithm Performance," Proceedings, Australasian Symposium on Parallel and Distributed Computing, Melbourne, Australia, February, 2012.

F. N. Abu-Khzam and M. A. Langston. "Almost Exact Graph 3-Coloring in O(1.277^n) Time," Proceedings, Cologne-Twente Workshop on Graphs and Combinatorial Optimization, Munich, Germany, June, 2012.

E. J. Baker, E. J. Chesler, J. J. Jay, M. A. Langston and C. A. Phillips. "On Bipartite Graph Decomposition in the Presence of Noise, with Applications to Biological Data Clustering," Proceedings, Cologne-Twente Workshop on Graphs and Combinatorial Optimization, Munich, Germany, June, 2012.

Lany | Stephan

[1] Inverse design of high absorption thin-film photovoltaic materials Liping Yu, R.S. Kokenyesi, D.A. Keszler, and A. Zunger, Adv. Energy Mater. (2012). Published online 27 August 2012. DOI: 10.1002/aenm.201200538

[2] Identification of potential photovoltaic absorbers based on first-principles spectroscopic screening of Liping Yu and A. Zunger, Phys. Rev. Lett., 108, 068701 (2011). DOI: 10.1103/PhysRevLett.108.068701

[3] Semiconducting transition metal oxides based on d5 cations: Theory for MnO and Fe2O3 H. Peng, S. Lany, Phys. Rev. B (Rapid Comm.) 85, 201202(R) (2012).

[4] Lijun Zhang, Mayeul d?Avezac, Jun-Wei Luo, and Alex Zunger, ?Genomic design of strong direct-gap optical transition in Si/Ge core/multishell nanowires? Nano Lett., 12, 984 (2012).

[5] Mayeul d?Avezac and Jun-Wei Luo, Thomas Chanier, Alex Zunger, Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors, Phys. Rev. Lett. 108, 027401 (2012).

Law | Chung

1. Hongyan Sun, Peng Zhang, Chung K. Law, "Ab Initio Kinetics for Thermal Decomposition of CH3N.NH2, cis-CH3NHN.H, trans-CH3NHN.H, and C.H2NNH2 Radicals", Journal of Physical Chemistry A, 2012, 116 (33), 8419-8430

2. Hongyan Sun, Peng Zhang, Chung K. Law, "Gas-Phase Kinetics Study of Reaction of OH Radical with CH3NHNH2 By Second-Order Multireference Perturbation Theory", Journal of Physical Chemistry A, 2012, 116 (21), 5045-5056

Lee | Wei-li

J. Chowdhury, W. Wang, S. Ethier, J Manickam and R. Ganesh, "Nature of energetic ion transport by ion temperature gradient driven turbulence and size scaling", Physics of Plasmas 19, 042503 (2012).

J. Chowdhury, W. Wang, S. Ethier, J. Manickam and R. Ganesh, "Radial transport of energetic ions in the presence of trapped electron mode turbulence mode turbulence", Physics of Plasmas 18, 112510

W. X. Wang, T. S. Hahm, S. Ethier, P. H. Diamond, G. Rewoldt, W. M. Tang and W. W. Lee, "Characteristics of turbulence-driven plasma flow and origin of experimental empirical scalings of intrinsic rotation", Physics of Plasmas 18, 042502 (2011).

K. Madduri, E. Im, K. Ibrahim, S. Williams, S. Ethier, L. Oliker, "Gyrokinetic Particle-in-Cell Optimization on Emerging Multi- and Manycore Platforms ", SC11, Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis (http://dl.acm.org/citation.cfm?

Robert Preissl, Nathan Wichmann, Bill Long, John Shalf, Stephane Ethier, Alice Koniges, "Multithreaded Global Address Space Communication Techniques for Gyrokinetic Fusion Applications on Ultra-Scale Platforms", SC11, Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis, 2011 (http://dx.doi.org/10.1145/2063384.2071033).

Lee | Xuhui

Huang, Jian-Ping, Xuhui Lee and Edward G. Patton.. ???Entrainment and Budget of Heat, Water Vapor and Carbon Dioxide in a Convective Boundary Layer Driven by Time-Varying Solar Radiation..??? Journal of Geophysical Research - Atmospheres. 116 (2011): D06308. DOI: 10.1029/2010JD014938.

Lee X, J Huang, EG Patton (2012) A large-eddy simulation study of water vapour and carbon dioxide isotopes in the atmospheric boundary layer. Boundary-Layer Meteorology 145: 229-248

Lee | Frank

M.~Lujan, A.~Alexandru, T.~Draper, W.~Freeman, M.~Gong, F.X.~Lee, A.~Li, K.F.~Liu, N.~Mathur, "The $\Delta_{mix}$ parameter in the overlap on domain-wall mixed action", Phys. Rev. D 86, 014501 (2012) .[arXiv:1204.6256].

J.M.M. Hall, F.X. Lee, D.B. Leinweber, K.F. Liu, N. Mathur, R.D. Young, J.B. Zhang, "Chiral extrapolation beyond the power-counting regime", Phys. Rev. D 84, 114011 (2011).

A.~Alexandru, C.~Pelissier, B.~Gamari, F.~Lee, "Multi-mass solvers for lattice QCD on GPUs", J. Comput. Phys. 231 (2012) 1866-1878, arXiv:1103.5103 [hep-lat].

A. Li, A. Alexandru, Y. Chen, T. Doi, S.J. Dong, T. Draper, M. Gong, A. Hasenfratz, I. Horvath, F.X. Lee, K.F. Liu, N. Mathur, T. Streuer, J.B. Zhang: "Overlap Valence on 2+1 Flavor Domain Wall Fermion Configurations with Deflation and Low-mode Phys.Rev. D82 (2010) 114501, [arXiv:1005.5424v1 [hep-lat]].

A.~Alexandru, I.~Horvath, "How Self-Dual is QCD?", Phys. Lett. B706 (2012) 436-441, arXiv:1110.2762[hep-lat].

A.~Li, A.~Alexandru, K.~Liu, "Critical point of Nf=3 QCD from lattice simulations in the canonical ensemble", Phys. Rev. D84 (2011) 071503, arXiv:1103.3045 [hep-ph].

A. Alexandru, T. Draper, I. Horvath, and T. Streuer, "The Analysis of Space-Time Structure in QCD Vacuum II: Dynamics of Polarization and Absolute X- Annals of Physics 326 (2011) 1941?1971, [arXiv:1009.4451 [hep-lat]].

Lee | T. S.

I. Aznauryan, V.D. Burkert, T.-S.H. Lee, V.I. Mokeev, Results from the N* program at JLab J.Phys.Conf.Ser. 299 (2011) 012008, arXiv:1102.0597 [nucl-ex]

H. Kamano, T.-S.H. Lee, EBAC-DCC Analysis of World Data of pi N, gamma N, and N(e,e') Reactions AIP Conf.Proc. 1432 (2012) 74, e-Print: arXiv:1108.0324 [nucl-th]

H. Kamano, S.X. Nakamura, T.S.H. Lee, T. Sato, Unitary coupled-channels model for three-mesons decays of heavy mesons Phys.Rev. {\bf D84}, 114019 (2011), arXiv:1106.4523 [hep-ph]

Jia-Jun Wu, T.-S.H. Lee, B.S. Zou, Nucleon Resonances with Hidden Charm in Coupled-Channel Models Phys. Rev. C 85, 044002 (2012); arXiv:1202.1036 [nucl-th]

Leng | Yongsheng

1. Leng, Y. S., ?Hydration force between mica surfaces in aqueous KCl electrolyte solution?, Langmuir 28, 5339 (2012).

2. Lei, Y. J. and Leng, Y. S., ?Hydrophobic drying and hysteresis at different length scales by molecular dynamics simulations?, Langmuir 28, 3152 (2012).

3. Wang, H. C. and Leng, Y. S., ?Molecular dynamics simulations of the stable structures of single atomic contacts in gold nanojunctions? Physical Review B. 84, 245422 (2011).

4. Lei, Y. J. and Leng, Y. S., ?Slick-slip Friction and Energy Dissipation in Boundary Lubrication?, Physical Review Letters 107, 147801 (2011).

Lester | William

1. "Thermal Decomposition of Graphene Armchair Oxyradicals" Edwards D. E.; You, X.; Zubarev, D. Yu.; Lester, W. A. Jr.; Frenklach, M. Proc. Combust. Inst. 2012, DOI 10.1016/j.proci.2012.05.031 (published online)

2. "From Aromaticity to Self-Organized Criticality in Graphene" Zubarev, D. Yu.; Frenklach, M.; Lester, W. A. Jr., Phys. Chem. Chem. Phys. 2012, 14, 12075

3. "Classification of Nodal Pockets in Many-Electron Wave Functions via Machine Learning" LeDell, E.; Prabhat; Zubarev, D. Yu.; Austin, B. M.; Lester, W. A. Jr., J. Math. Chem. 2012, 50, 2043.

4. "Quantum Monte Carlo for the X-Ray Absorption Spectrum of Pyrrole at the Nitrogen K-Edge" Zubarev, D. Yu.; Austin, B. M.; Lester, W. A. Jr., J. Chem. Phys. 2012, 136, 144301.

5. "Beyond a Single Solvated Electron: Hybrid Quantum Monte Carlo and Molecular Mechanics Approach" Zubarev, D. Yu.; Lester, W. A. Jr., ACS Symposium Series "Advances in Quantum Monte Carlo", 2012, 1094, 201

6. "Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules" Zubarev, D. Yu.; Austin, B. M.; Lester, W. A. Jr. "Practical Aspects of Computational Chemistry: Methods, Concepts and Applications", Leszczynski, J. and Shukla, M. K. Eds, Springer, 2012, 255.

7. "Quantum Monte Carlo and Related Approaches" Austin, B. M.; Zubarev, D. Yu.; Lester, W. A. Jr., Chem. Rev. 2012, 112, 263.

Leung | Lai-Yung Ruby

Li, F., D. Rosa, W. D. Collins, M. F. Wehner (2012), ?Super-Parameterization? ? a Better Way to Simulate Regional Extreme Precipitation? Journal of Advances in Modeling Earth System, 4, M04002, O'Brien, T. A., Sloan, L. C., Chuang, P. Y., Faloona, I. C., Multidecadal simulation of coastal fog with a regional climate model, Climate Dynamics. Availble Online:1--12 (2012). http://dx.doi.org/10.1007/s00382-012-1486-x, doi:10.1007/s00382-012-1486-x

O'Brien, T. A., Chuang, P. Y., Sloan, L. C., Faloona, I. C., and Rossiter, D. L.: Coupling a new turbulence parametrization to RegCM adds realistic stratocumulus clouds, Geoscientific Model Development, 5, 989-1008, doi:10.5194/gmd-5-989-2012, 2012

Rauscher, S. A., T. Ringler, W.C. Skamarock and A.A. Mirin, 2012: Exploring a Global Multi-Resolution Modeling Approach Using Aquaplanet Simulations, Journal of Climate, accepted.

Skamarock, W.C., J. B. Klemp, M. G. Duda, L. Fowler, S. Park, and T. Ringler, 2012: A Multi-scale Nonhydrostatic Atmospheric Model Using Centroidal Voronoi Tesselations and C-Grid Staggerin, in press, Monthly Weather Review.

Ringler, T., M. Petersen, R. Higdon, D. Jacobsen, P. W. Jones, M. Maltrud, A Multi-Resolution Approach to Global Ocean Modeling, Ocean Modeling, submitted Sept 25, 2012.

Leung, L.R., 2012: Development of frameworks for robust regional climate modeling. Seminar at the Geophysical Fluid Dynamics Laboratory, March 29, 2012, Princeton, NJ.

Li, F., W.D. Collins, M.F. Wehner, D. Rosa, K. Reed, Improving the simulations of extreme precipitation in CAM: horizontal resolution and sub-grid processes, CESM workshop, Breckenridge, CO, June 18?22,

Li, F., W.D. Collins, M.F. Wehner, The way out of the ?dreary? state of extreme precipitation simulations in global climate models, EAS Seminars, Earth and Atmosphere Department, Purdue University, West Lafayette, IN, April 3, 2012.

Li, F., W.D. Collins, M.F. Wehner, D. Rosa, D.L. Williamson, J.G. Olson, Hydrological extremes in global climate models: the way out of the ?dreary? state? Atmos Physics & Chemistry Seminars, Department of Atmospheric Sciences, University of Washington, Seattle, WA, March 5, 2012.

O'Brien, T. A., Collins, W. D., Li, F., Observational constraints on scale-awareness: Illumination of a scale-incognizant stratiform parameterization in CAM. BASC Symposium, 2012, Abstracts not available.

Ringler, T., M. Petersen, D. Jacobsen, P. Jones and M. Maltrud, A Multi-Resolution Approach to Global Ocean Modeling, 11th International Workshop on Multi-scale (Un)-structured mesh numerical Modelling for coastal, shelf and global ocean dynamics, Delft, Netherlands, August 31, 2012.

Ringler, T., M. Petersen, D. Jacobsen, P. Jones and M. Maltrud, MPAS-O Status Update, 17th Annual CESM Workshop, Ocean Model Working Group, June 17, 2012.

T. Ringler, Bridging Scales in Global Climate System Modeling, Scheduled: October 18, 2012, Oxford

Leung | Kevin

K. Leung, "Two-electron reduction of ethylene carbonate: a quantum chemistry re-examination of mechanisms." Chemical Physics Letters (invited "Frontier" article, accepted) http://dx.doi.org/10.1016/j.cplett.2012.08.022

Lewis | Nathan

(1) S. Chen, L.W. Wang, "Thermodynamic oxidation and reduction potentials of photocatalytic semiconductors in aqueous solution", Chem. Mater. 24, 3659 (2012).

(2) A. Diamond, L. Corbellini, K.R. Balasubramaniam, S. Chen, S. Wang, T. Matthews, L.W. Wang, R. Ramesh, J.W. Ager, "Copper-alloyed ZnS as a p-type transparent conductinm" material", Phys. Status Solidi (in press).

(3) L.R. Baker, G. Kennedy, M. Van Spronsen, A. Hervier, X. Cai, S. Chen. L.W. Wang, G.A. Somorjai, "Furfuraldehyde hydrogeneraton on titanium oxide-supported platinum nanoparticles studied by sum frequency generation vibrational spectroscopy: acid-base catalysis explains the molecular origin of strong metal-support interactions" J. Amer. Chem. Soc. 134, 14208 (2012).

(4) Garc?a-Mota, M?nica; Bajdich, Michal; Viswanathan, Venkatasubramanian; Vojvodic, Aleksandra; Bell, Alexis; Norskov, Jens, "Importance of Correlation in Determining the Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides", J. Phys. Chem. (in press).

Li | Xiaoye (Sherry)

1. S. Chourou, A. Sarje, X. Li, E. Chan and A. Hexemer. "GISAXS simulation and analysis on GPU clusters." March Meeting of the American Physical Society , Boston, MA (March 27, 2012).

2. A. Sarje, J. Pien, X. Li. "GPU clusters for large-scale analysis of X-ray scattering data." NVIDIA GPU Technology Conference , San Jose, CA, May 2012.

3. A. Sarje, A. X.S. Li, S.T. Chourou, E.R. Chan, A. Hexemer, "Massively Parallel X-ray Scattering Simulations", SC12, Salt Lake City, Nov. 10-16, 2012. (to appear)

Lin | Guang

Ariel Balter, Guang Lin, and Alexandre M. Tartakovsky, Effect of nonlinearity in hybrid kinetic Monte Carlo-continuum models, Physical Review E, vol. 85, Issue 1, id. 016707.

Lin | Zhihong

1. Gyrokinetic simulation model for kinetic magnetohydrodynamic processes in magnetized plasmas, W. Deng, Z. Lin, and I. Holod, Nuclear Fusion 52, 023005 (2012).

2. Global Gyrokinetic Particle Simulation of Toroidal Alfven Eigenmodes Excited by Antenna and Fast Ions, Wenlu Zhang, Ihor Holod, Zhihong Lin, and Yong Xiao, Phys. Plasmas 19, 022507 (2012).

3. Linear properties of reversed shear Alfven eigenmodes in DIII-D tokamak, W. Deng, Z. Lin, I. Holod, Z. Wang, Y. Xiao, and H. Zhang, Nuclear Fusion 52, 043002 (2012).

4. Turbulent Transport of Toroidal Angular Momentum in Fusion Plasmas, I. Holod, Z. Lin, and Y. Xiao, Phys. Plasmas 19, 012314 (2012).

5. Validation of ETG Turbulence in the Columbia Linear Machine, X. R. Fu, W. Horton, Y. Xiao, Z. Lin, A. K. Sen, and V. Sokolov, Phys. Plasmas 19, 032303 (2012).

6. Nonlinear Frequency Oscillation of Alfven Eigenmodes in Fusion Plasmas, H. S. Zhang, Z. Lin, and I. Holod, Phys. Rev. Lett. 109, 025001 (2012).

7. Alfven eigenmode structure during off-axis neutral beam injection, B J Tobias, Eric Bass, Ivo G J Classen, C W Domier, B A Grierson, William W Heidbrink, Neville C Luhmann, Raffi Nazikian, Hyeon K Park, Donald A Spong and Michael A Van Zeeland, Nuclear Fusion 52, 103009 (2012).

8. Verification and validation of linear gyrokinetic simulation of Alfven eigenmodes in the DIII-D tokamak, D. A. Spong, E. M. Bass, W. Deng, W. W. Heidbrink, Z. Lin, B. Tobias, M. A. Van Zeeland, M. E. Austin, C. W. Domier, N. C. Luhmann, Jr., Phys. Plasmas 19, 082511 (2012).

9. GTC simulation of ideal ballooning mode in tokamak plasmas, Z. Li, G. Sun, I. Holod, Y. Xiao, W. Zhang, and Z. Lin, Plasma Sci. Technol., in press (2012).

10. Does orbit-averaged theory require a scale separation between periodic orbit size and perturbation correlation length? W. L. Zhang, Z. Lin, and L. Chen, submitted to Nuclear Fusion, 2012.

11. Gyrokinetic Simulation of Global and Local Alfv?n Eigenmodes Driven by Energetic Particles in a DIII-D Discharge, E.M Bass and R.E. Waltz, in GA review for submission to Phys. Plasmas, 2012.

12. B. Tobias, I.G.J. Classen, C.W. Domier, W.W. Heidbrink, N.C. Luhmann, Jr., R. Nazikian, H.K. Park, D. Spong, and M.A. Van Zeeland, " Fast Ion Induced Shearing of 2D Alfven Eigenmodes Measured by Electron Cyclotron Emission Imaging," Phys. Rev. Lett. 106, 075003 (2011).

13. B. J. Tobias, R. L. Boivin, J. E. Boom, I. G. J. Classen, C. W. Domier, A. J. H. Donne, W. W. Heidbrink, N. C. Luhmann, Jr., T. Munsat, C. M. Muscatello, R. Nazikian, H. K. Park, D. A. Spong, A. D. Turnbull, M. A. Van Zeeland, G. S. Yun, and DIII-D Team, "On the application of electron cyclotron emission imaging to the validation of theoretical models of magnetohydrodynamic activity," Phys. of Plasmas 18 (2011) 056107.

14. X. Wang, S. Briguglio, L. Chen, C. Di Troia, G. Fogaccia, G. Vlad, and F. Zonca, ?An extended hybrid magnetohydrodynamics gyrokinetic model for numerical simulation of shear Alfven waves in burning plasmas.? Physics of Plasmas 18, 052504 (2011).

15. Gyrokinetic simulation of magnetic compressional modes in general geometry, Peter Porazik and Zhihong Lin, Commun. Comput. Phys. 10, 899 (2011).

16. Gyrokinetic particle simulation of drift-compressional modes in dipole geometry, Peter Porazik and Zhihong Lin, Phys. Plasmas 18, 072107 (2011).

17. Convective motion in collisionless trapped electron mode

Lin | Guang

X. Yang, M. Choi, G. Lin, G.E. Karniadakis, Adaptive ANOVA Decomposition of Incompressible and Compressible Flows, Journal of Computational Physics, 231(4), 1587-1614, doi:10.1016/j.jcp.2011.10.028.

Lin | Guang

X. Yang, M. Choi, G. Lin, G.E. Karniadakis, Adaptive ANOVA Decomposition of Incompressible and Compressible Flows, Journal of Computational Physics, 231(4), 1587-1614, doi:10.1016/j.jcp.2011.10.028.

B. Yang, Y. Qian, G. Lin, R. Leung, Y. Zhang, Some issues in uncertainty quantification and parameter tuning: a case study of convective parameterization scheme in the WRF regional climate model, Atmospheric Chemistry and Physics, 12, 2409-2427, 2012, doi:10.5194/acp-12-2409-2012.

Lin | Yu

Wang, X. Y., Y. Lin, L. Chen, X. Lu, and W. Kong, Investigation of Tearing Instability Using GeFi Particle Simulation Model, Phys. Plasmas, 18, 122102, doi: 10.1063/1.3662435, 2011.

Liu | Xiaohong

Gettelman A., X. Liu, D. Barahona, U. Lohmann, and C. Chen, Climate Impacts of Ice Nucleation, Journal of Geophysical Research, in press, 2012.

Liu | Jian

Jian Liu, William H. Miller, Georgios S. Fanourgakis, Sotiris S. Xantheas, Imoto Sho, and Shinji Saito ?Insights in quantum dynamical effects in the Infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field? Journal of Chemical Physics,138, 244503 (2011)

Jian Liu, Lihong Liu, and Todd J. Martinez, ?Introducing thermal statistics in the full multiple spawning method for nonadiabatic dynamics? (to be submitted)

Jian Liu, William Glover, and Todd J. Martinez, " Temperatures effects on the time-resolved photo- electron spectrum of cis-stilbene" (to be submitted)

Jian Liu,? A practical path integral approach for trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics? (in preparation)

Jian Liu, ,? A note on quantum dynamical effects in transport properties of liquid water with an ab initio-based flexible and polarizable force field ? (in preparation)

Jian Liu and William H. Miller, ?On short-time and long-time behaviors of various approximate quantum approaches: A study on large molecular systems? (in preparation)

Liu | Ping

1. K. Kuttiyiel, K. Sasaki, Y. Choi, D. Su, P. Liu, R. R. Adzic, "Bimetallic IrNi core platinum monolayer shell electrocatalysts for the oxygen reduction reaction", Energy & Environmental Science 5 (2012) 5297-5304.

2. A. B. Vidal, P. Liu, "Density functional study of water-gas shift reaction on M3O3x/Cu(111)", Physical Chemistry Chemical Physics, DOI: 10.1039/C2CP42091K.

3. K. Sasaki, H. Naohara, Y. Choi, Y. Cai, W. Chen, P. Liu, R.R. Adzic, "Highly durable Pt monolayer on PdAu nanoparticle electrocatalysts for the oxygen reduction reaction", Nature Communications, accepted.

Liu | Bin

1. Liu, B. and Greeley, J.P., First-principle based mechanistic study of catalytic transformations of biomass compound on transition metals, ACS Fall Meeting 2012, Philadelphia, PA, 2012 (oral presentation).

2. Liu, B. and Greeley, J.P., A DFT-based computational strategy for complete mechanistic understanding of glycerol decomposition for fuel production, Gordon Research Conference Catalysis, New London, NH, 2012

Liu | Feng

Hepeng Ding, Anil V. Virkar, Feng Liu Defect configuration and phase stability of cubic versus tetragonal yttria-stabilized zirconia Solid State Ionics 215, 16-23 (2012)

Hepeng Ding, Anil V. Virkar, Meilin Liu, and Feng Liu Suppression of Sr surface segregation in LSCF: A First Principles Study submitted to PCCP

Hao Hu, Miao Liu, Z. F. Wang, Junyi Zhu, Dangxin Wu, Hepeng Ding, Zheng Liu, and Feng Liu, Quantum Electronic Stress: Density-Functional-Theory Formulation and Physical Manifestation, Phys. Rev. Lett. 109, 055501 (2012)

Liu | Feng

[1] Miao Liu, Yong Han, Lin Tang, Jin-Feng Jia, Qi-Kun Xue, Feng Liu, "Interplay between Quantum Size Effect and Strain Effect on Growth of Nanoscale Metal Thin Film", Phys. Rev. B 86, 125427 (2012)

[2] Hao Hu, Miao Liu, Z. F. Wang, Junyi Zhu, Dangxin Wu, Hepeng Ding, Zheng Liu, and Feng Liu, ?Quantum Electronic Stress: Density-Functional-Theory Formulation and Physical Manifestation?, Phys. Rev. Lett. 109, 055501 (2012)

[3] Fang Yang, Lin Miao, Z. F. Wang, Meng-Yu Yao, Fengfeng Zhu, Y. R. Song, Mei-Xiao Wang, Jin-Peng Xu, Alexei V. Fedorov, Z. Sun, G. B. Zhang, Canhua Liu, Feng Liu, Dong Qian, C. L. Gao, and Jin-Feng Jia "Spatial and Energy Distribution of Topological Edge States in Single Bi(111) Bilayer", Phys. Rev. Lett. 109,

[4] PengFei Zhang, Zheng Liu, Wenhui Duan, Feng Liu, and Jian Wu, "Topological and electronic transitions in a Sb(111) nanofilm: The interplay between quantum confinement and surface effect", Phys. Rev. B 85, 201410 (2012)

[5] Xiaobin Niu, Gerald B. Stringfellow, Young-Ju Lee, and Feng Liu, "Simulation of self-assembled compositional core-shell structures in InxGa1−xN nanowires", Phys. Rev. B 85, 165316 (2012)

[6] Dangxin Wu, M. G. Lagally, and Feng Liu, "Stabilizing Graphitic Thin Films of Wurtzite Materials by Epitaxial Strain", Phys. Rev. Lett. 107, 236101 (2011)

[7] Z. F. Wang, Feng Liu, M. Y. Chou, "Fractal Landau-Level Spectra in Twisted Bilayer Graphene", Nano Lett. 12 (7), 3833 (2012)

[8] Z. F. Wang, Feng Liu, "Giant magnetoresistance in zigzag graphene nanoribbon", Appl. Phys. Lett. 99, 042110 (2011)

[9] X Niu, GB Stringfellow, F Liu, "Phase separation in strained epitaxial InGaN islands", Appl. Phys. Lett. 99, 213102 (2011)

Liu | Da-Jiang

"Formation of a novel ordered Ni3Al surface structure on NiAl(110)", Han et al., Phys. Rev. Lett. vol 108, 216102 (2012).

"Far from equilibrium film growth on alloy surface: Ni and Al on NiAl(11)", Han, et al., Phys. Rev. B., 84, 113414 (2011).

"Temperature-dependent growth shapes of Ni nanoclusters on NiAl(110),' Han et al. Phys. Rev. B., 135, 084706 (2011).

Comment on "Surfur-induced Reconstruction of Ag(111) surfaces studied by DFT", Shen et al., J. Phys. Chem. C., 115, 23651 (2011)

"Destablization of Ag nano islands on Ag(100) by adsorbed sulfur," Shen et al,, J. Phys. Chem. C., 135, 154701 (2011).

Liu | Ping

1. F. Yang, Y. Choi, S. Agnoli, P. Liu, D. Stacchiola, J. Hrbek, J. A. Rodriguez, "CeO2<->CuOx interactions and the controlled assembly of CeO2(111) and CeO2(100) nanoparticles on an oxidized Cu(111) substrate", Journal of Physical Chemistry C 115 (2011) 23062-23066.

2. M. Liu, Y. Choi, L. Yang, K. Blinn,W. Qin, P. Liu, M. Liu, "Direct octane fuel cells: A promising power for transportation", Nano Energy 1 (2012) 448-455.

Liu | Keh-Fei

M. Lujan, A. Alexandru, Y. Chen, T. Draper, W. Freeman, M. Gong, F.X. Lee, A. Li, K.F. Liu, and N. Mathur, `The $\Delta_{mix}$ parameter in the overlap on domain-wall mixed action,' Phys. Rev. D 86 (2012) 014501.

Anyi Li, Andrei Alexandru, and Keh-Fei Liu, `Critical point of Nf=3 QCD from lattice simulations in the canonical ensemble,' Phys.Rev. D84 (2011) 071503.

J.M.M. Hall, F.X. Lee, D.B. Leinweber, K.F. Liu, N. Mathur, R.D. Young, and J.B. Zhang, `Chiral extrapolation beyond the power-counting regime,' Phys.Rev. D84 (2011) 114011

Louie | Steven

K. Kim, S. Coh, L.Z. Tan, W. Regan, J.M. Yuk, E. Chatterjee, M.F. Crommie, M.L. Cohen, S.G. Louie, and A. Zettl, "Raman Spectroscopy Study of Rotated Double-Layer Graphene: Misorientation-Angle Dependence of Electronic Structure," Phys. Rev. Lett. 108, 246103 (2012)

M. Jain, J. R. Chelikowsky, and S. G. Louie, "Quasiparticle excitations and charge transition levels of oxygen vacancies in hafnia," Phys. Rev. Lett. 107, 216803 (2011)

G. Samsonidze, M. Jain, J. Deslippe, M.L. Cohen, and S.G. Louie, "Simple Approximate Physical Orbitals for GW Quasiparticle Calculations, " Phys. Rev. Lett 107, 186404 (2011).

G. Samsonidze, M.L. Cohen, and S.G. Louie, "Compensation-doped Silicon for Photovoltaic Applications," Phys. Rev. B 84, 195201 (2011).

C.-H. Park, F. Giustino, C.D. Spataru, M.L. Cohen, and S.G. Louie, "Inelastic Carrier Lifetime in Bilayer Graphene," Appl. Phys. Lett. 100, 032106 (2012).

J. Noffsinger, E. Kioupakis, C.G. Van de Walle, S.G. Louie, and M.L. Cohen, "Phonon-assisted Optical Absorption in Silicon from First Principles," Phys. Rev. Lett. 108, 167402 (2012).

K. Liu, J. Deslippe, F. Xiao, R.B. Capaz, X. Hong, S. Aloni, A. Zettl, W. Wang, X. Bai, S.G. Louie, E. Wang, and F. Wang, "An Atlas of Carbon Nanotube Optical Transitions," Nature Nanotech. 7, 325 (2012).

J. Deslippe, G. Samsonidze, D.A. Strubbe, M. Jain, M.L. Cohen, and S.G. Louie, "BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures," Comp. Phys. Comm. 183, 1269 (2012).

M. Orlita, L.Z. Tan, M. Potemski, M. Sprinkle, C. Berger, W.A. de Heer, S.G. Louie, and G. Martinez, "Resonant Excitation of Graphene K-Phonon and Intra-Laudau-Level Excitons in Magneto-Optical Spectroscopy," Phys. Rev. Lett. 108, 247401 (2012).

D.A. Strubbe, L. Lehtovaara, A. Rubio, M.A.L. Marques, and S.G. Louie, "Response Functions in TDDFT: Concepts and Implementation," in Fundamentals of Time-Dependent Density Functional Theory (LNP 837); eds. M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. Rubio (Springer, Heidelberg, 2012).

C. Hwang, C.-H. Park, D.A. Siegel, A.V. Fedorov, S.G. Louie, and A. Lanzara, "Direct Measurement of Quantum Phases in Graphene via Photoemission Spectroscopy," Phys. Rev. B 84, 125422 (2011).

J. Lischner, J. Deslippe, M. Jain, and S. G. Louie, "Quasiparticle Excitations of Open-Shell Condensed Matter Systems," Phys. Rev. Lett. 109, 036406 (2012)

Loveland | Walter

1.Alvaro Munoz-Castro,Desmond Mac-Leod Carey,Ramiro Arratia-Perez and Gulzari Malli, Relativistic effects in bonding and isomerization energy of the superheavy roentgenium (111Rg) cyanide,Polyhedron,39,113(2012).

2.Gulzari L Malli, My Fifty years in Relativistic Quantum Chemistry,Plenary Invited speaker,in Proceedings of the XVI Brazilian Symposium on Theoretical Chemistry,November 20- 24,2011,Ouro Preto,MG,Brasil.

Luk | Kam-Biu

A side-by-side comparison of Daya Bay antineutrino detectors A side-by-side comparison of Daya Bay antineutrino detectors, F. P. An et al. (Daya Bay), arXiv:1202.6181, 2012.

A precision measurement of the neutrino mixing angle \theta_{13} using reactor antineutrinos at Daya Bay A precision measurement of the neutrino mixing angle \theta_{13} using reactor antineutrinos at Daya Bay, X. Guo et al. (Daya Bay), arXiv:hep-ex/0701029, 2007. Proposal to DOE.

Lukin | Vyacheslav

O. Ohia, J. Egedal, V. S. Lukin, W. Daughton, and A. Le, "Demonstration of Anisotropic Fluid Closure Capturing the Kinetic Structure of Magnetic Reconnection", PHYSICAL REVIEW LETTERS 109, 115004 (2012)

E. T. Meier, A. H. Glasser, V. S. Lukin, U. Shumlak, ?Modeling open boundaries in dissipative MHD simulation?, Journal of Computational Physics 231, 2963 (2012)

Luzar | Alenka

D. Vanzo, D. Bratko and A. Luzar, Wetting free-energy dependence on the density of ionic functionalities, J. Phys. Chem. C 116, 15467 (2012).

D. Vanzo, D. Bratko and A. Luzar, Wettability of pristine and alkyl-functionalized graphane, J. Chem. Phys. 137, 034707 (2012).

J. Ritchie, J. Seyed Yazdi, D. Bratko and A. Luzar, Shape of a droplet atop a surface heterogeneity at the nanoscale, J. Phys .Chem. C. 116, 8634 (2012).

C. D. Daub, D. Bratko, A. Luzar, Nanoscale Wetting Under Electric Field from Molecular Simulations, Top. Curr. Chem. 307, 155-179 (2012).

C. D. Daub, D. Bratko, A. Luzar, Electric control of wetting properties by salty nanodrops: molecular dynamics simulations, J. Phys. Chem. C 115, 22393 (2011).

J. Wang, D. Bratko and A. Luzar, Length-scale dependence of hydration free energy: effect of solute charge, J. Stat. Phys. (Special Issue on Water and Associated Liquids) 145, 253 (2011).

Computational probe of cavitation events in protein systems, J. H. Wang, S. Kudesia, D. Bratko and A. Luzar, Phys. Chem. Chem. Phys. 13, 19902-19910 (2011).

Ma | Chung-Pei

J. DeBuhr, C.--P. Ma, and S. D. M. White (2012), Monthly Notices of the Royal Astronomical Society, 426, 983-999. ``Stellar Disks in Aquarius Dark Matter Halos''

J. DeBuhr, E. Quataert, and C.--P. Ma (2012), Monthly Notices of the Royal Astronomical Society, 420, 2221-2231. ``Galaxy-Scale Outflows Driven by Active Galactic Nuclei''

J. DeBuhr, E. Quataert, and C.--P. Ma (2011), Monthly Notices of the Royal Astronomical Society, 412, 1341-1360. ``The Growth of Massive Black Holes in Galaxy Merger Simulations with Feedback by Radiation Pressure''

Maginn | Edward

Force Field Development for Actinyl Ions via Quantum Mechanical Calculations: An Approach to Account for Many Body Solvation Effects Neeraj Rai, Surya P. Tiwari, and Edward J. Maginn Journal of Physical Chemistry B, 2012, 116, 10885-10897

Mahanti | S. D.

1. Physics of bandgap formation in Cu-Sb-Se based novel thermoelectrics: role of Sb valency and Cu $d$ levels, Do et al., accepted for J. Phys.: Condens. Matter (2012)

2. Validity of the rigid band approximation in the study of the thermopower of narrow band gap semiconductors", Lee and Mahanti, Phys. Rev B 85, 165149, (2012).

Makino | Kyoko

K. Makino, M. Berz and C. Johnstone. "High-Order Out-of-Plane Expansion for 3D Fields". Int. Journal Modern Physics A 26 (2011) 1807-1821

Mancini | Derrick

Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers,

Sanket A. Deshmukh, Zheng Li, Kamlesh J. Suthar, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. Polymer (Accepted to Polymer)

Role of solvation dynamics and local ordering of water in inducing conformational transitions in Poly(N-isopropylacrylamide) oligomers through the LCST,

Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Kamlesh Suthar, and Derrick C. Mancini. J. Phys. Chem. B, 2012, 116 (9), 2651?2663.

Vibrational spectra of proximal water in a thermo-sensitive polymer undergoing conformational transition across lower critical solution temperature,

Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. J. Phys. Chem. B, 2012, 116 (18), 5501?5515.

Atomic Scale Characterization Of The Conformational Dynamics Of A Thermo-Sensitive And A Non-Thermo-Sensitive Oligomer Using Vibrational Spectra Obtained From Molecular Dynamics,

Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. Polymer, 2012, 53 (6), 1306-1320.

Manson | Steven

298. ?Plasmon-plasmon coupling in nested fullerenes: Creation of interlayer plasmonic cross modes,? M. A. McCune, R. De, M. E. Madjet, H. S. Chakraborty, and S.T. Manson, J. Phys. B 44, 241002-1-5 (2011).

299. ?Magnetic dichroism in K-shell photoemission from laser excited Li atoms,? M. Meyer, A. N. Grum-Grzhimailo, D. Cubaynes, Z. Felfli, E. Heinecke, S. T. Manson, and P. Zimmermann, Phys. Rev. Letters 107, 213001 (2011).

300. ?Interference in Molecular Photoionization and Young?s Double-Slit Experiment,? A. S. Baltenkov, U. Becker, S. T. Manson, and A. Z. Msezane, J. Phys. B 45, 035202-1-12 (2012).

301. ?A Mathematical Model of Negative Molecular Ions,? A. S. Baltenkov, S. T. Manson, and A. Z. Msezane, Proceedings of Dynamic Systems and Applications 6 (Dynamic Publishers, Atlanta, Georgia, 2012), pp. 53-57.

302. ?Valence photoionization of small alkaline earth atoms endohedrally confined in C60,? M. H. Javani, M. R. McCreary, A. B. Patel, M. E. Madjet, H. S. Chakraborty and S. T. Manson, Eur. Phys. J. D 66, 189-1-7 (2012).

303. ?Radiation Damping in the Photoionization of Fe14+,? M. F. Hasoglu, T. W. Gorczyca, M. A. Bautista, Z. Felfli, and S. T. Manson, Phys. Rev. A 85, 040701(R)-1-4 (2012).

304. ?Photoionization of atomic krypton confined in the fullerene C60,? J. George, H. R. Varma, P. C. Deshmukh and S T Manson, J. Phys. B 45, 185001-1-6 (2012).

305. ?Photoionization of ground and excited states of Ca+ and comparison along the isoelectronic sequence,? A. M. Sossah, H.-L. Zhou, S. T. Manson, Phys. Rev. A 86, 023403-1-10 (2012).

Mao | Hokwang

Kenji Ohta, R. E. Cohen, Kei Hirose, Kristjan Haule, Katsuya Shimizu, and Yasuo Ohishi; "Experimental and Theoretical Evidence for Pressure-Induced Metallization in FeO with Rocksalt-Type Structure. " Phys. Rev. Lett. 108, 026403 (2012).

Markowitz | Victor

Markowitz VM, Chen IMA, Palaniappan K, Chu K, Szeto E, et al. (2012) IMG: the integrated microbial genomes database and comparative analysis system, Nucleic Acids Res., 40: D115-D122.

Markowitz VM, Chen IMA, Chu K, Szeto E, Palaniappan K, et al. (2012) IMG/M: the integrated metagenome data management and comparative analysis system, Nucleic Acid Res., 40: D123-129.

Markowitz VM, Chen IMA, Chu K, Szeto E, Palaniappan K, et al. (2012) IMG/M-HMP: A metagenome comparative analysis system for the Human Microbiome Project, PLoS ONE 7(7): e40151.

The Human Microbiome Project Consortium, (2012) Structure, function and diversity of the healthy human microbiome, Nature 486: 207-214.

The Human Microbiome Project Consortium, (2012) A framework for human microbiome research, Nature 486: 215-221.

Marques | Osni

J. Dubois, C. Calvin, and S. Petiton. Accelerating the Restarted Arnoldi Method with GPUs using an auto tuned matrix vector product, SIAM Journal on Scientific Computing, Vol 33 (5), 2011

D. De Cecchis, L.A. Drummond, J.E. Castillo, Design of a Distributed Coupling Toolkit for High Performance Computing environment, Mathematical and Computer Modelling, ISSN 0895-7177, 10.1016/j.mcm.2011.07.002.

J. Gonzalez-Domınguez, O. Marques, M. J. Martın, G. L. Taboada, J. Tourino, Design and Performance Issues of Cholesky and LU Solvers using UPCBLAS, 2012 10th IEEE International Symposium on Parallel and Distributed Processing

Masunov | Artem

1Workalemahu M. Berhanu, P. Jiang and U.H.E. Hansmann, Simulation of folding and association of the home-tetrameric BBAT1 in an all-atom Go model, submitted for

2 Workalemahu M. Berhanu and U.H.E. Hansmann, Side-chain hydrophobicity and the stability of Aβ(16-22) aggregates, Protein Science, in press.

3 Workalemahu M. Berhanu and U.H.E. Hansmann (2012) Structure and dynamics of amyloid-β segmental polymorphism, Plos ONE. 7(7): e41479.

4 Workalemahu M. Berhanu, Mohamed A. Ibrahim, Girinath Gopinathan-Pillai, Alexander Oliferenko, Levan Khelashvili, Farukh Jabeen, Bushra Mirza, Farzana Ansari, Ihsan-ul Haq, Said El-Feky, Alan R. Katritzky (2012) Chemical Similarity Analysis, Synthesis, and Bioassay of Antibacterial Cyclic Peptidomimetics. Beilstein Journal of Organic Chemistry. 8, 1146?1160.

5 Workalemahu M. Berhanu, G. G. Pillai,A. A. Oliferenko, A. R. Katritzky (2012) Quantitative Structure?Activity/Property Relationships: The Ubiquitous Links between Causes and Effect. ChemPlusChem, 77, 507-517

6 Workalemahu M. Berhanu & Artem E. Masunov (2012) Unique example of amyloid aggregates stabilized by main chain H-bond instead of the steric zipper: Molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants (NNFGAIL) segment of amylin aggregate. Journal of Molecular Modeling,

7 Workalemahu M. Berhanu & Artem E. Masunov (2012) Alternative packing modes as basis for amyloid polymorphismin five fragments. Peptide Science, 98: 131?144

8 Workalemahu M. Berhanu & Artem E. Masunov (2012) Control over aggregation stability and fast release for improving the insulin formulation: Molecular Dynamics study of the amyloid oligomer models. Journal of Molecular Modeling,

Masunov | Artem

Workalemahu M. Berhanu, P. Jiang and U.H.E. Hansmann, Simulation of folding and association of the home-tetrameric BBAT1 in an all-atom Go model, submitted for

Workalemahu M. Berhanu and U.H.E. Hansmann, Side-chain hydrophobicity and the stability of Aβ(16-22) aggregates, Protein Science, in press.

Workalemahu M. Berhanu and U.H.E. Hansmann (2012) Structure and dynamics of amyloid-β segmental polymorphism, Plos ONE. 7(7): e41479.

Workalemahu M. Berhanu, Mohamed A. Ibrahim, Girinath Gopinathan-Pillai, Alexander Oliferenko, Levan Khelashvili, Farukh Jabeen, Bushra Mirza, Farzana Ansari, Ihsan-ul Haq, Said El-Feky, Alan R. Katritzky (2012) Chemical Similarity Analysis, Synthesis, and Bioassay of Antibacterial Cyclic Peptidomimetics. Beilstein Journal of Organic Chemistry. 8, 1146?1160.

Workalemahu M. Berhanu, G. G. Pillai,A. A. Oliferenko, A. R. Katritzky (2012) Quantitative Structure?Activity/Property Relationships: The Ubiquitous Links

between Causes and Effect. ChemPlusChem, 77, 507-517

Workalemahu M. Berhanu  Artem E. Masunov (2012) Unique example of aggregates stabilized by main chain H-bond instead of the steric zipper: Molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants (NNFGAIL) segment of amylin aggregate. Journal of Molecular Modeling,

Workalemahu M. Berhanu  Artem E. Masunov (2012) Alternative packing modes as basis for amyloid polymorphismin five fragments. Peptide Science, 98: 131?144

Workalemahu M. Berhanu  Artem E. Masunov (2012) Control over aggregation stability and fast release for improving the insulin formulation: Molecular Dynamics study of the amyloid oligomer models. Journal of Molecular Modeling,

Masunov | Artem

Solitonic waves in polyene dications and principles of charge carrier localization in pi-conjugated organic materials Author(s): Gerasov, Andrii O.; Nayyar, Iffat H.; Masunov, Artem E.; et al. Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Volume: 112 Issue: 14 Pages: 2659-2667 DOI: 10.1002/qua.23281 Published: JUL 15 2012

Two-Photon Absorption Spectrum of a Single Crystal Cyanine-like Dye Author(s): Hu, Honghua; Fishman, Dmitry A.; Gerasov, Andrey O.; et al. Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 3 Issue: 9 Pages: 1222-1228 DOI: 10.1021/jz300222h Published: MAY 3 2012

Efficient Photochromic Transformation of a New Fluorenyl Diarylethene: One- and Two-Photon Absorption Spectroscopy Author(s): Luchita, Gheorghe; Bondar, Mykhailo V.; Yao, Sheng; et al. Source: ACS APPLIED MATERIALS & INTERFACES Volume: 3 Issue: 9 Pages: 3559- 3567 DOI: 10.1021/am200783c Published: SEP 2011

Masunov | Artem

Workalemahu M. Berhanu, P. Jiang and U.H.E. Hansmann, Simulation of folding and association of the home-tetrameric BBAT1 in an all-atom Go model, submitted for

Workalemahu M. Berhanu and U.H.E. Hansmann, Side-chain hydrophobicity and the stability of Aβ(16-22) aggregates, Protein Science, in press.

Workalemahu M. Berhanu and U.H.E. Hansmann (2012) Structure and dynamics of amyloid-β segmental polymorphism, Plos ONE. 7(7): e41479.

Workalemahu M. Berhanu, Mohamed A. Ibrahim, Girinath Gopinathan-Pillai, Alexander Oliferenko, Levan Khelashvili, Farukh Jabeen, Bushra Mirza, Farzana Ansari, Ihsan-ul Haq, Said El-Feky, Alan R. Katritzky (2012) Chemical Similarity Analysis, Synthesis, and Bioassay of Antibacterial Cyclic Peptidomimetics. Beilstein Journal of Organic Chemistry. 8, 1146?1160.

Workalemahu M. Berhanu, G. G. Pillai,A. A. Oliferenko, A. R. Katritzky (2012) Quantitative Structure?Activity/Property Relationships: The Ubiquitous Links between Causes and Effect. ChemPlusChem, 77, 507-517

Workalemahu M. Berhanu  Artem E. Masunov (2012) Unique example of amyloid aggregates stabilized by main chain H-bond instead of the steric zipper: Molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants (NNFGAIL) segment of amylin aggregate. Journal of Molecular Modeling,

Workalemahu M. Berhanu  Artem E. Masunov (2012) Alternative packing modes as basis for amyloid polymorphismin five fragments. Peptide Science, 98: 131?144

Workalemahu M. Berhanu  Artem E. Masunov (2012) Control over aggregation stability and fast release for improving the insulin formulation: Molecular Dynamics study of the amyloid oligomer models. Journal of Molecular Modeling,

Mavrikakis | Manos

[1] L. R. Merte, G. Peng, R. Bechstein, F. Rieboldt, C. A. Farberow, L. C. Grabow, W. Kudernatsch, S. Wendt, E. Laegsgaard, M. Mavrikakis, F. Besenbacher, "Water-Mediated Proton Hopping on an Iron Oxide Surface", Science 336, 889 (2012).

[2] J. A. Herron, S. Tonelli, M. Mavrikakis, "Atomic and Molecular Adsorption on Pd(111)", Surface Science 606, 1670 (2012).

[3] J. Rossmeisl, P. Ferrin, G. A. Tritsaris, A. U. Nilekar, S. Koh, S. E. Bae, S. R. Brankovic, P. Strasser, M. Mavrikakis, "Bifunctional Anode Catalysts for Direct Methanol Fuel Cells", Energy & Environmental Science 5, 8335 (2012).

[4] G. Peng, S. J. Sibener, G. C. Schatz, M. Mavrikakis, "CO2 Hydrogenation to Formic Acid on Ni(110)", Surface Science 606, 1050 (2012).

[5] H. I. Karan, K. Sasaki, K. Kuttiyiel, C. A. Farberow, M. Mavrikakis, R. R. Adzic, "Catalytic Activity of Platinum Monolayer on Iridium and Rhenium Alloy Nanoparticles for the Oxygen Reduction Reaction", ACS Catalysis 2, 817 (2012).

[6] A. Kulkarni, M. Bedolla-Pantoja, S. Singh, R. F. Lobo, M. Mavrikakis, M. Barteau,"Reactions of Propylene Oxide on Supported Silver Catalysts: Insights into Pathways Limiting Epoxidation Selectivity", Topics in Catalysis 55, 3 (2012).

[7] P. Ferrin, S. Kandoi, A. U. Nilekar, M. Mavrikakis, "Hydrogen Adsorption, Absorption and Diffusion on and in Transition Metal Surfaces: A DFT Study", Surface Science 606, 679 (2012).

[8] G. Peng, S. J. Sibener, G. C. Schatz, S. T. Ceyer, M. Mavrikakis, "CO2 Hydrogenation to Formic Acid on Ni(111)", Journal of Physical Chemistry C 116, 3001 (2012).

[9] A. U. Nilekar, K. Sasaki, C. A. Farberow, R. R. Adzic, M. Mavrikakis, "Mixed-Metal Pt Monolayer Electrocatalysts with Improved CO Tolerance", Journal of the American Chemical Society 133, 18574 (2011).

[10] L. R. Merte, J. Knudsen, F. M. Eichhorn, S. Porsgaard, H. Zeuthen, L. C. Grabow, E. Laegsgaard, H. Bluhm, M. Salmeron, M. Mavrikakis, F. Besenbacher, "CO-Induced Embedding of Pt Adatoms in a Partially Reduced FeOx Film on Pt(111)", Journal of the American Chemical Society 133, 10692 (2011).

[11] L. C. Grabow, M. Mavrikakis, "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation", ACS Catalysis 1, 365 (2011).

[12] L. R. Merte, L. C. Grabow, G. Peng, J. Knudsen, H. Zeuthen, W. Kudernatsch, S. Porsgaard, E. Laegsgaard, M. Mavrikakis, F. Besenbacher, "Tip-Dependent Scanning Tunneling Microscopy Imaging of Ultrathin FeO Films on Pt(111)", Journal of Physical Chemistry C 115, 2089 (2011).

[13] S. Kandoi, J. Greeley, D. Simonetti, J. Shabaker, J. A. Dumesic, M. Mavrikakis, "Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases", Journal of Physical Chemistry C 115, 961 (2011).

McCurdy | C. William

(1) D. J. Haxton, K. V. Lawler, and C. W. McCurdy. Single photoionization of Be and HF using the Multiconfiguration Time-Dependent Hartree-Fock method. Phys. Rev. A 86, 013406 (2012).

(2) D. J. Haxton, H. Adaniya, D. S. Slaughter, B. Rudek, T. Osipov, T. Weber, T. N. Rescigno, C. W. McCurdy, and A. Belkacem. Observation of the dynamics leading to a conical intersection in

dissociative electron attachment to water. Phys. Rev. A 84, 030701(R) (2011).

(3) D. S. Slaughter, H. Adaniya, T. N. Rescigno, D. J. Haxton, A. E. Orel, C. W. McCurdy, and A. Belkacem, Dissociative electron attachment to carbon dioxide via the 8.2eV Feshbach resonance. J. Phys. B. 44, 205203 (2011).

(4) D.J. Haxton, K.V. Lawler, and C.W. McCurdy. Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules. Phys. Rev. A. 83, 063416 (2011).

Mei | Donghai

Zhao, Y. F.; Rousseau, R. J.; Li, J. and Mei, D.* "A Theoretical Study of Syngas Hydrogenation to Methanol on the Polar Zn-terminated ZnO(0001) Surface ", J. Phys. Chem. C, 116, 15952-15961 (2012)

Xiao. J.; Mei, D.; Li, X.; Xu, W.; Wang, D.; Graff, G. L.; Bennett, W.D.; Nie, N.; Saraf, L. V.; Aksay, I. A.; Liu, J. and Zhang, J. "Hierarchically Porous Graphene as a Lithium-Air Battery Electrode", Nano Lett., 11, 5071-5078. (2011)

Mei, D.* and Ge. Q. ?A DFT+U Study of Structure and Reducibility of CenO2n-x (n<4, 0

Mezzacappa | Anthony

1) W. R. Hix, E. Lentz, M. Baird, M. Chertkow, C.-T. Lee, J. M. Blondin, S. Bruenn, O. E. B. Messer, & A. Mezzacappa 2012, Core-collapse Supernovae, Proceedings of the 6th European Summer School on Experimental Nuclear Astrophysics, ed. M. La Cognata, L. Lamia, C. Rolfs, & C. Spitaleri, in press

2) M. Chertkow, O. E. B. Messer, W. R. Hix, C.-T. Lee, P. Marronetti, K. Yakunin, S. Bruenn, E. Lentz, J. Blondin, & A. Mezzacappa 2012, Advancements in modeling self-consistent core collapse supernovae with CHIMERA, J. Phys.: Conf. Ser., in press

3) E. J. Lentz, A. Mezzacappa, O. E. B. Messer, M. Liebend?rfer, W. R. Hix, & S. W. Bruenn 2012, On the Requirements for Realistic Modeling of Neutrino Transport in Simulations of Core-collapse Supernovae, Astrophys. J., 747 73.

Mikkelsen | David

J. Citrin, et al., "Quasilinear transport modelling at low magnetic shear", Phys. Plasmas 19 (2012) 062305.

W. Guttenfelder et al., "Electromagnetic transport from microtearing mode turbulence", Phys. Plasmas 19 (2012) 056119.

J. L. Peterson, et al, "Suppressing Electron Turbulence and Triggering Internal Transport Barriers with Reversed Magnetic Shear in the National Spherical Torus Experiment." Phys. Plasmas 19 (2012) 056120.

Miller | Doug

Miller, D.K., 2012: Near-term Effects of the Lower Atmosphere in Simulated Northwest Flow Snowfall Forced over the Southern Appalachians. In press, Weather and Forecasting, American Meteorological Society.

Miller | William

1. William H. Miller, "Perspective: Quantum or classical coherence?", Journal of Chemical Physics, 136, 210901 (2012)

2. William H. Miller, "Note: Another resolution of the identity for two-electron integrals", Journal of Chemical Physics, 136, 216101 (2012)

3. Guohua Tao and William H. Miller, "Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. II. A simplified implementation", Journal of Chemical Physics,

4. Bin Li and William H. Miller, "A Cartesian classical second-quantized many- electron Hamiltonian, for use with the semiclassical initial value representation", Journal of Chemical Physics, (submitted)

Miller | Thomas

[1] "Long-timescale dynamics and the regulation of Sec-facilitated protein translocation." B. Zhang and T. F. Miller, III, Cell Rep., in press.

[2] "A simple, exact density-functional-theory embedding scheme." F. R. Manby, M. Stella, J. D. Goodpaster and T. F. Miller, III, J. Chem. Theory Comput., 8, 2564 (2012).

[3] "Flux-correlation approach to characterizing reaction pathways in quantum systems: A study of condensed-phase proton-coupled electron transfer." N. Ananth and T. F. Miller, III, Mol. Phys. (William H. Miller Festschrift), 110, 1009 (2012).

[4] "Dynamics and dissipation in enzyme catalysis." N. Boekelheide, R. Salomon-Ferrer, and T. F. Miller, III, Proc. Nat. Acad. Sci. USA, 108, 16159 (2011).

[5] "Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods." A. R. Menzeleev, N. Ananth, and T. F. Miller, III, J. Chem. Phys., 135, 074106 (2011).

Millis | Andrew

Emanuel Gull, Olivier Parcollet, Andrew J. Millis, Superconductivity and the Pseudogap in the two- dimensional Hubbard model, arxiv:1207.2490

Nan Lin, Emanuel Gull, Andrew J. Millis, Two-particle response in Cluster Dynamical Mean-Field Theory: Formalism and application to the Raman Response of High-temperature Superconductors, Phys. Rev. Lett. 109, 106401

Mori | Warren

Yun Fang et al., Seeding of the Self-modulation Instability of a long Particle Bunch in a Plasma, to be submitted.

F. S. Tsung, S. Ya Tochitsky, D. J. Haberberger, W. B. Mori, C. Joshi, ?CO2 Laser Acceleration of Forward Directed MeV Proton Beams in a Gas Target Near Critical Plasma Density?, Jour. Plas. Phys., 78, pp 378-382 (2012).

Mori | Warren

1. J. May, J. Tonge, F. Fiuza, R. A. Fonseca, L.O. Silva, C. Ren, and W.B. Mori, ?Mechanism of generating fast electrons by an intense laser at a steep overdense interface,? Phys. Rev. E 84, 025401 (2011)

2. R. Yan, C. Ren, J. Li, A. Maximov, W. B. Mori, F. Tsung, and Z.-M. Sheng, ?Generating energetic electrons through staged acceleration in the two-plasmon-decay instability in inertial confinement fusion,? Phys. Rev. Lett. 108, 175002 (2012)

3. J. Park, J. C. Workman, E. G. Blackman, C. Ren, and R. Siller, ?Particle-in-cell simulations of particle energization from low Mach number fast mode shocks,? Phys. Plasmas 19, 062904 (2012)

Morr | Dirk

1) T. Can, H. Dai, and D.K. Morr, Current eigenmodes and dephasing in nanoscopic quantum networks, Phys. Rev. B 85, 195459 (2012)

2) T. Yuan, J. Figgins, and D.K. Morr, Hidden Order Transition in URu2Si2 and the Emergence of a Coherent Kondo Lattice, Phys. Rev. B 86, 035129 (2012)

3) J. Figgins and D.K. Morr, Defects in Heavy-Fermion Materials: Unveiling Strong Correlations in Real Space, Phys. Rev. Lett. 107, 066401 (2011)

4) J. Figgins and D.K. Morr, Differential Conductance and Quantum Interference in Kondo Systems, Phys. Rev. Lett. 104, 187202 (2010)

Morris | James

T. Iwashita and T. Egami, "Atomic mechanism of flow in simple liquids under shear", Phys. Rev. Lett. 108 196001 (2012).

C. Lan, J. M. Xue,Y. Zhang, J. R. Morris, Z. H. Zhu, Y. Gao, Y. G. Wang, S. Yan and W.J. Weber, "Molecular dynamics simulations of ion range profiles for heavy ions in light targets," Nuc. Inst. Meth. B 286, 45-50 (2012).

W. Xing, X. Chen, D. Li, Y. Y. Li, C. L. Fu, and S. Meschel, "First-Principles Studies of Structural Stabilities and Enthalpies of Formation of Refractory Intermetallics: TM and TM3 (T = Ti, Zr, Hf; M = Ru, Rh, Pd, Os, Ir, Pt)", Intermetallics 28, 16 (2012).

V. Wessels, A.K. Gangopadhyay, K.K. Sahu, R.W. Hyers, S.M. Canepari, J.R. Rogers, M.J. Kramer, A.I. Goldman, D. Robinson, J. W. Lee, J.R. Morris, K.F. Kelton, Reply to "Comment on `Rapid chemical and topological ordering in supercooled liquid Cu46Zr54`", Phys. Rev. B 85, 066102 (2012).

H.J. Zhao, C. L. Fu, M. Krcmar, and M. Miller, "The Effect of Strain on the Stabilization of Oxygen-Enriched Nanoclusters in Fe-Based Alloys", Phys. Rev. B84, 144115 (2011).

Morrow | Christin

1. Marcus, Y., and Kalinichev, A.G., 2012, Supercritical Water. In: Water: From Hydrogen Bonding to Dynamics and Structure, R. Ludwig, ed., Wiley VCH, in press.

2. Singer, J.W., Yazaydin, A.O., Bowers, G.M., and Kirkpatrick, R.J., 2012, Structure and transformation of amorphous calcium carbonate ? a solid-state 43Ca and computational molecular dynamics investigation, Chemistry of Materials, 24, 1828-1836.

3. Kalinichev, A.G., 2012, Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations. Pure and Applied Chemistry, in press.

4. Kalinichev, A.G., Ngouana Wakou, B.F.,and Loganathan N., 2012, Effects of organics on the adsorption and mobility of metal cations in clay systems: Computational molecular modeling approach. Proceedings of the NEA Clay Club Workshop ?Clays under Nano- to Microscopic resolution?, Karlsruhe, Germany, September 6-8, 2011, in press.

5. Kalinichev, A.G., and Kirkpatrick, R.J., 2013, Slow diffusional dynamics of water in cement nanopores: multiscale challenges for atomistic modeling, Proceedings of the Int4rnationa Workshop on Multiscale Computational Modeling of Cementitious Materials, in press.

6. Saharay, M., Yazaydin, A.O., and Kirkpatrick, R.J., submitted, Dehydration of amorphous calcium carbonate: a molecular dynamics study, Journal of Physical Chemistry B.

7. Morrow, C.P, Yazaydin, A.O., Kalinichev, A.G., Bowers, G. M., and Kirkpatrick, R.J., in preparation, Structure and dynamics of clay surfaces and interlayers: molecular dynamics investigation of Na-hectorite, Chemistry of Materials.

8. Saharay, M., Yazaydin, A.O., Singer, J.W., Bowers G.M., and Kirkpatrick, R. J., in preparation, The calcium carbonate ion pair: computational modeling and 43Ca NMR spectroscopy, Journal of Physical Chemistry B.

Moulton | John

Bea S. A., H. Wainwright, N. Spycher, B. Faybishenko, S. Hubbard, and M. E. Denham. Identifying Key Controls on Acidic-U(VI) Plume Behavior at the Savannah River Site, Using Reactive Transport Modeling. J. Contam Hydrol (In Press), 2012.

Williamson, M., J. Meza, D. Moulton, I. Gorton, M. Freshley, P. Dixon, R. Seitz, C. Steefel, S. Finsterle, S. Hubbard, M. Zhu, K. Gerdes, R. Patterson, Y. T. Collazo, Advanced Simulation Capability for Environmental Management (ASCEM): An overview of initial results, Vol. 13, pp 175-199, Technology and Innovation, 1949-8241/11, 2011.

Msezane | Alfred

1. Magnetic Dichroism in K-Shell Photoemission from Laser Excited Li Atoms M. Meyer, A. N. Grum-Grzhimailo, D. Cubaynes, Z. Felfli, E. Heinecke, S. T. Manson, and P. Zimmermann Phys. Rev. Lett. 107, 213001 (2011)

2. Self-intersecting Regge trajectories in multi-channel scattering D. Sokolovski, Z. Felfli and A. Z. Msezane Physics Letters A 376, 733-736 (2012)

3. Slow electron elastic scattering cross sections for In, Tl, Ga and At atoms Z Felfli, A Z Msezane and D Sokolovski J. Phys. B: At. Mol. Opt. Phys. 45 045201 (2012)

4. Slow electron elastic scattering cross sections for In, Tl, Ga and At atoms Z Felfli, A Z Msezane and D Sokolovski J. Phys. B: At. Mol. Opt. Phys. 45 045201 (2012)

5. Radiation damping in the photoionization of Fe14+ M. F. Hasoglu, T. W. Gorczyca, M. A. Bautista, Z. Felfli, and S. T. Manson Rapid Communication: Phys. Rev. A 85, 040701 (2012)

6. Gold anion catalysis of methane to methanol A. Z. Msezane, Z. Felfli, K. Suggs, A. Tesfamichael and X-Q Wang Gold Bulletin, July 2012 DOI 10.1007/s13404-012-0056-7

7. Atomic Gold and Palladium Negative-Ion Catalysis of Light, Intermediate, and Heavy Water to Corresponding Peroxides A Tesfamichael, K Suggs, Z Felfli, X-Q Wang and A. Z. Msezane J. Phys. Chem. C 116 (35), pp 18698?18705 (2012)

8. Atomic Gold and Palladium Negative Ion-Catalysis of Water to Peroxide: Fundamental Mechanism A Tesfamichael, K Suggs, Z Felfli, X-Q Wang and A. Z. Msezane J Nano Research (2012) (In Press)

9. Photoabsorption spectrum of the Xe@ C60 endohedral fullerene Zhifan Chen and Alfred Z Msezane Eur. Phys. J. D 66, 184 (2012)

10. Identification of strongly correlated spin liquid in Herbertsmithite V.R. Shaginyan, A. Z. Msezane, K. G. Popov, G. S. Japaridze and V. A. Stephanovich Eur. Phys. Lett. 97, 56001 (2012)

11. Fine-Structure energy levels, radiative rates and lifetimes in Si-like Nickel G. P. Gupta and A. Z. Msezane Phys. Scripta 86, 015303 (2012)

12. Interference in Molecular Photoionization and Young?s Double-Slit Experiment A.S. Baltenkov, U. Becker, S. T. Manson and A. Z. Msezane J. Phys. B 45, 035202 (2012)

13. Scaling in dynamic susceptibility of herbertsmithite and heavy-fermion metals V.R. Shaginyan, A. Z. Msezane, K.G. Popov and V.A. Khodel Physics Letters A 376, 2622 (2012)

14. A Mathematical Model of Negative Molecular Ion A.S. Baltenkov, S. T. Manson, and A. Z. Msezane Proc. Dynamic Systems and Applications 6 (Dynamic Publishers, Atlanta, Georgia, 2012), pp. 53- 57

15. Inner-shell shell photoionization of atomic chlorine W. C. Stolte, Z. Felfli, R. Guillemin, I. N. Demchenck, J. A. Young, M. Taupin, G. Ohrwall, S. W. Yu, D. W. Lindle, T. W. Gorczyca, S. T. Manson and A. Z. Msezane J. Phys. B (2012) (submitted)

Muggli | Patric

Experimental Study of Current Filamentation Instability, B. Allen, V. Yakimenko, M. Babzien, M. Fedurin, K. Kusche, P. Muggli, to be published in the Oct. 19, 2012 issue of Phys. Rev. Lett.

Mundy | Christopher

1. "An ab initio approach to the specific ion effect," Marcel D. Baer and Christopher J. Mundy, Faraday Discussions (invited) (IN PRESS)

2. "Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane," Shawn M. Kathmann, Christopher J. Mundy, Gregory K. Schenter, Tom Autrey, Philippe C. Aeberhard, Bill David, Martin O. Jones, and Timmy Ramirez-Cuesta, Journal of Physical Chemistry 116, 5926 (2012)

3."Does Nitric Acid Dissociate at the Aqueous Solution Surface," Tanza Lewis, Bernd Winter,Abraham C. Stern, Marcel D. Baer, Christopher J. Mundy,Douglas J. Tobias, and John C. Hemminger, THE JOURNAL OF PHYSICAL CHEMISTRY C 115, 21183 (2011) [Cover]

4. "Re-examining the properties of the aqueous vapor liquid interface using dispersion corrected density functional theory," Marcel D. Baer, Christopher J. Mundy,Matthew J. McGrath , I. -F. Will Kuo, J. Ilja Siepmann, Douglas J. Tobias, JOURNAL CHEMICAL PHYSICS 135, 124712 (2011)

Nath | Pran

Sujeet Akula, Pran Nath, Gregory Peim, "Implications of the Higgs boson discovery for mSUGRA," Phys. Lett. B (2012). DOI:10.1016/j.physletb.2012.09.007.

Neaton | Jeffrey

S. Y. Yang, D. Prendergast, J.B. Neaton "Tuning Semiconductor Band Edge Energies for Solar Photocatalysis via Surface Ligand Passivation," Nano Letters 12, 383 (2012).

M. Grunwald, A. Zayak, J. B. Neaton, P. L. Geissler, and E. Rabani, "Transferable pair potentials for CdS and ZnS crystals," J. Chem. Phys. 136, 234111 (2012).

A. T. Zayak, H. Choo, Y. S. Hu, D. J. Gargas, S .Cabrini, J. Bokor, P. J. Schuck, and J. B. Neaton "Harnessing Chemical Raman Enhancement for Understanding Organic Adsorbate Binding on Metal Surfaces," J. Phys. Chem. Lett 3, 1357 (2012).

S. Sharifzadeh, I. Tamblyn, P. Doak, P. Darancet, J.B. Neaton, "Quantitative Molecular Orbital Energies within a G0W0 Approximation," European Physical Journal B, topical issue: Challenges and Solutions in GW Calculations for Complex Systems, 85, 323, (2012).

S. Sharifzadeh, A. Biller, L. Kronik, and J.B. Neaton, "Quasiparticle and Optical Spectroscopy of Organic Semiconductors Pentacene and PTCDA from First Principles," Physical Review B, 85, 125307 (2012).

L. Dzubak, Li-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit, L. Gagliardi, "Ab initio carbon capture in open-site metal-organic frameworks", Nature Chemistry 2012, in press.

J.R. Widawsky, P. Darancet, J.B. Neaton, L. Venkataraman, "Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions", Nano Letters, 12, 354, (2012).

R. Poloni, B. Smit, J. B. Neaton, "Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks," J. Am. Chem. Soc. 134, 6714 (2012).

R. Poloni, B. Smit, J. B. Neaton, "CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals," J. Phys. Chem. 116, pp 4957 (2012).

G. Li, I. Tamblyn, V. R. Cooper, H.-J. Gao, J. B. Neaton, "Molecular adsorption on metal surfaces with van der Waals density functionals," Phys. Rev. B 85, 121409(R) (2012).

S.K. Yee, J. Sun, P. Darancet, T.D. Tilley, A. Majumdar, J.B. Neaton, R.A. Segalman "Inverse Rectification in Donor-Acceptor Molecular Heterojunctions," ACS Nano, 5, 9256 (2011).

I. Tamblyn, P. Darancet, S-Y. Quek, S. Bonev, J.B. Neaton, "Electronic energy level alignment at metal-molecule interfaces with a GW approach," Phys. Rev. B, 84, 201402(R) (2011).

A. Biller, I. Tamblyn, J. B. Neaton, and L. Kronik, "Electronic Level Alignment at a Metal-Molecule Interface from a Short-Range Hybrid Functional," J. Chem. Phys. 135, 164706 (2011).

Negele | John

1. C. Alexandrou, G. Koutsou, J. W. Negele, Y. Proestos, A. Tsapalis, "Nucleon to Delta transition form factors with Nf = 2+1 dynamical Domain-Wall fermions", Phys. Rev. D83 (2011) 014501 arXiv:1011.3233 [hep-lat]

2. C. Alexandrou, E. B. Gregory, T. Korzec, G. Koutsou, J. W. Negele, T. Sato, A. Tsapalis, "The Delta(1232) axial charge and form factors from lattice QCD", Phys. Rev. Lett. 107 (2011) 141601, arXiv:1106.6000 [hep-lat].

3. C. Alexandrou, C.N. Papanicolas, M. Vanderhaeghen, "The shape of handrons", Rev. Mod. Phys. 83, 1231 (2012)

Nelson | Brian

A general nonlinear fluid model for reacting plasma-neutral mixtures Meier, E.T. and Shumlak, U., Physics of Plasmas, v 19, n 7, p 072508 (11 pp.), July 2012

Nemeth | Karoly

K. Nemeth, et al.: Efficient Simultaneous Reverse Monte Carlo Modeling of Pair-Distribution Functions and EXAFS Spectra of Crystalline Disordered Materials, Journal of Chemical Physics, 136, 074105 (2012).

Nerenberg | Paul

Nerenberg PS, Jo B#, So C#, Tripathy A#, and Head-Gordon T. Optimizing solute-water van der Waals interactions to reproduce solvation free energies. Journal of Physical Chemistry B 2012; 116;4524-4534.

Ball KA, Phillips AH, Nerenberg PS, Fawzi NL, Wemmer DE, and Head-Gordon T. Homogeneous and Heterogeneous Tertiary Structure Ensembles of Amyloid-beta; Peptides. Biochemistry 2011; 50:7612-7628.

Newman | Gregory

Commer, M., F.R.N. Maia, and G.A. Newman (2011), Iterative Krylov solution methods for geophysical electromagnetic simulations on throughput-oriented processing units. International Journal of High Performance Computing Applications, DOI: 10.1177/1094342011428145.

Um, E., Comme M., an Newma, G. A.,Iterative finite-difference solution analysis of acoustic wave equation in the Laplace-Fourier domain, Geophysics 77, 29-36 (2012).

Petrov P. and Newman G. A., Three-Dimensional Modeling of Elastic Wave Propagation in the Laplace-Fourier Domain, Geophysics, 77, T137-T155 (2012).

Newman | David

R. Sanchez, D. E. Newman, J.-N. Leboeuf, and V. K. Decyk, "On the nature of turbulent transport across sheared zonal flows: insights from gyro-kinetic simulations", Plasma Physics and Controlled Fusion 53 (2011) 074018.

Ng | Esmond

S.L. Cornford, D.F. Martin, D.T. Graves, D.F. Ranken, A.M. Le Brocq, R.M. Gladstone, A.J. Payne, E.G. Ng, and W. H. Lipscomb "Adaptive mesh, finite volume modeling of marine ice sheets.", to appear in Journal of Computational Physics (2012).

Ng | Esmond

H. M. Aktulga, C. Yang, E. Ng, P. Maris and J. P. Vary, ?Topology-aware Mappings for Large-scale Eigenvalue Problems?, Proceedings of 2012 Europar conference, 2012.

I. Yamazaki and X.S. Li, "New Scheduling Strategies for a Parallel Right-looking Sparse LU Factorization on Multicore Clusters?, Proc. of IPDPS 2012, Shanghai, May 21-25, 2012.

I. Yamazaki, X.S. Li, F.-H. Rouet and B. Ucar, ?Partitioning, Ordering, and Load Balancing in a Hierarchically Parallel Hybrid Linear Solver?, International Journal of High performance Computing, 2012.

X. Yuan, X. S. Li, I. Yamazaki, S.C. Jardin, A.E. Koniges, and D.E. Keyes, ?Application of PDSLin to the magnetic reconnection problem?, IOP Journal Computational Science & Discovery, 2012. (in revision)

S. Wang, X.S. Li, J. Xia, and M. de Hoop, ?Efficient scalable algorithms for hierarchically semiseparable matrices?, submitted to SISC, Tech Report LBNL-5238E, 2012.

S. Wang, J. Xia J, M. de Hoop and X.S. Li , ?Massively parallel structured direct solver for equations describing time-harmonic qP-polarized waves in TTI media?, Geophysics, 77 (2012), pp. T69-T82.

Z. Zhou, E. Saule, H. M. Aktulga, C. Yang, E. G. Ng, P. Maris and J. P. Vary, ?An out-of-core dataflow middleware to reduce the cost of large scale iterative solvers?, proceedings of ICPP conference, 2012.

Nolen | Jerry

www.osti.gov/servlets/purl/1032445/ - Production of Actinidium-225 via High-Energy Proton Induced Spallation of Thorium-232"

Notaro | Michael

Ma, D., M. Notaro, Z. Liu, S. Lv, G. Chen, and Y. Liu, 2012: Simulated impacts of afforestation in East China monsoon region as modulated by ocean variability. Journal of Climate, minor revisions.

Wang, F., Z. Liu, and M. Notaro, 2012a: Extracting the dominant SST modes impacting North America's observed climate. Journal of Climate, in review.

Notaro, M., 2012: Simulated impact of vegetation on climate across the North American monsoon region in CCSM3.5. Climate Dynamics, doi:10.1007/s00382-010-0990-0.

Notaro, M., and G. Chen, 2011: Vegetation feedbacks to climate in the global monsoon regions. Journal of Climate, 24, 5740-5756.

Chen, G., M. Notaro, Z. Liu, and Y. Liu, 2012: Simulated local and remote biophysical effects of afforestation over Southeast United States in boreal summer. Journal of Climate, 25, 4511-4522.

Nugent | Peter

Sanchez, A. G., et al., "The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: cosmological implications of the large-scale two-point correlation function, " Monthly Notices of the Royal Astronomical Society, 425, 2012

Bolton, A. S., et al., "The BOSS Emission-Line Lens Survey. II. Investigating Mass-density Profile Evolution in the SLACS+BELLS Strong Gravitational Lens Sample, " The Astrophysical Journal, 757, 2012

White, M., et al., "The clustering of intermediate-redshift quasars as measured by the Baryon Oscillation Spectroscopic Survey, " Monthly Notices of the Royal Astronomical Society, 424, 2012

Ross, A. J., et al., "The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: analysis of potential systematics, " Monthly Notices of the Royal Astronomical Society, 424, 2012

Ross, N. P., et al., "The SDSS-III Baryon Oscillation Spectroscopic Survey: Quasar Target Selection for Data Release Nine, " The Astrophysical Journal Supplement Series, 199, 2012

Brownstein, J. R., et al., "The BOSS Emission-Line Lens Survey (BELLS). I. A Large Spectroscopically Selected Sample of Lens Galaxies at Redshift ~0.5, " The Astrophysical Journal, 744, 2012

"PTF 11kx: A Type Ia Supernova with a Symbiotic Nova Progenitor, " Dilday, B., et al., Science, 337, 2012

"Supernova SN 2011fe from an exploding carbon-oxygen white dwarf star, " Nugent, P. E., et al., Nature, 480, 2011

"Exclusion of a luminous red giant as a companion star to the progenitor of supernova SN 2011fe, " Li, W., et al., Nature, 480, 2011

"Hydrogen-poor superluminous stellar explosions, " Quimby, R. M., et al., Nature, 474, 2011

"A Compact Degenerate Primary-star Progenitor of SN 2011fe, " Bloom, J. S., et al., The Astrophysical Journal, 744, 2012

"Three New Eclipsing White-dwarf-M-dwarf Binaries Discovered in a Search for Transiting Planets around M-dwarfs, " Law, N. M., et al., The Astrophysical Journal, 757, 2012

"Near-infrared observations of Type Ia supernovae: the best known standard candle for cosmology, " Barone-Nugent, R. L., et al., Monthly Notices of the Royal Astronomical Society, 425, 2012

"Calcium-rich Gap Transients in the Remote Outskirts of Galaxies, " Kasliwal, M. M., et al., The Astrophysical Journal, 755, 2012

"Analysis of the Early-time Optical Spectra of SN 2011fe in M101, " Parrent, J. T., et al., The Astrophysical Journal, 752, 2012

"PTF10iya: a short-lived, luminous flare from the nuclear region of a star-forming galaxy, " Cenko, S. B., et al., Monthly Notices of the Royal Astronomical Society, 420, 2012

"Evidence for a Compact Wolf-Rayet Progenitor for the Type Ic Supernova PTF 10vgv, " Corsi, A., et al., The Astrophysical Journal, 747, 2012

"SN 2010jp (PTF10aaxi): a jet in a Type II supernova, " Smith, N., et al., Monthly Notices of the Royal Astronomical Society, 420, 2012

"Early Radio and X-Ray Observations of the Youngest nearby Type Ia Supernova PTF 11kly (SN 2011fe), " Horesh, A., et al., The Astrophysical Journal, 746, 2012

"The Palomar Transient Factory Photometric Calibration, " Ofek, E. O., et al., Publications of the Astronomical Society of the Pacific, 124,

"PTF10ops - a subluminous, normal-width light curve Type Ia supernova in the middle of nowhere, " Maguire, K., et al., Monthly Notices of the Royal Astronomical Society, 418, 2011

"SN 2011dh: Discovery of a Type IIb Supernova from a Compact Progenitor in the Nearby Galaxy M51, " Arcavi, I., et al., The Astrophysical Journal, 742, 2011

"PTF 10bzf (SN 2010ah): A Broad-line Ic Supernova Discovered by the Palomar Transient Factory, " Corsi, A., et al., The Astrophysical Journal, 741,

"PTF1 J071912.13+485834.0: An Outbursting AM CVn System Discovered by a Synoptic Survey, " Levitan, D., et al., The Astrophysical Journal, 739,

"Real-time Detection and Rapid Multiwavelength Follow-up Observations of a Highly Subluminous Type II-P Supernova from the Palomar Transient Factory Survey, " Gal-Yam, A., et al., The Astrophysical Journal, 736, 2011

"The Subluminous and Peculiar Type Ia Supernova PTF 09dav, " Sullivan, M., et al., The Astrophysical Journal, 732, 2011

"Galaxy Zoo Supernovae, " Smith, A. M., et al., Monthly Notices of the Royal Astronomical Society, 412, 2011

"Nyx: A Massively Parallel AMR Code for Computational Cosmology", Almgren et al., Astrophysical Journal (2012).

"Berkeley Supernova Ia Program - IV. Carbon detection in early-time optical spectra of Type Ia supernovae, " Silverman, J. M. and A. V. Filippenko, Monthly Notices of the Royal Astronomical Society, 425, 2012

"Berkeley Supernova Ia Program - III. Spectra near maximum brightness improve the accuracy of derived distances to Type Ia supernovae, " Silverman, J. M., M. Ganeshalingam, W. Li, and A. V. Filippenko, Monthly Notices of the Royal Astronomical Society, 425, 2012

"Berkeley Supernova Ia Program - II. Initial analysis of spectra obtained near maximum brightness, " Silverman, J. M., J. J. Kong, and A. V. Filippenko, Monthly Notices of the Royal Astronomical Society, 425, 2012

"Berkeley Supernova Ia Program - I. Observations, data reduction and spectroscopic sample of 582 low-redshift Type Ia supernovae, " Silverman, J. M., R. J. Foley, A. V. Filippenko, M. Ganeshalingam, A. J. Barth, R. Chornock, C. V. Griffith, J. J. Kong, N. Lee, D. C. Leonard, T. Matheson, E. G. Miller, T. N. Steele, B. J. Barris, J. S. Bloom, B. E. Cobb, A. L. Coil, L.-B. Desroches, E. L. Gates, L. C. Ho, S. W. Jha, M. T. Kandrashoff, W. Li, K. S. Mandel, M. Modjaz, M. R. Moore, R. E. Mostardi, M. S. Papenkova, S. Park, D. A. Perley, D. Poznanski, C. A. Reuter, J. Scala, F. J. D. Serduke, J. C. Shields, B. J. Swift, J. L. Tonry, S. D. Van Dyk, X. Wang, and D. S. Wong, Monthly Notices of the Royal Astronomical Society, 425, 2012

"The Very Young Type Ia Supernova 2012cg: Discovery and Early-time Follow-up Observations, " Silverman, J. M., M. Ganeshalingam, S. B. Cenko, A. V. Filippenko, W. Li, A. J. Barth, D. J. Carson, M. Childress, K. I. Clubb, A. Cucchiara, M. L. Graham, G. H. Marion, M. L. Nguyen, L. Pei, B. E. Tucker, J. Vinko, J. C. Wheeler, and G. Worseck, The Astrophysical Journal, 756, 2012

"The Red Supergiant Progenitor of Supernova 2012aw (PTF12bvh) in Messier 95, " Van Dyk, S. D., S. B. Cenko, D. Poznanski, I. Arcavi, A. Gal-Yam, A. V. Filippenko, K. Silverio, A. Stockton, J.-C. Cuillandre, G. W. Marcy, A. W. Howard, and H. Isaacson, The Astrophysical Journal, 756, 2012

"Supernova 2008bk and Its Red Supergiant Progenitor, " Van Dyk, S. D., T. J. Davidge, N. Elias-Rosa, S. Taubenberger, W. Li, E. M. Levesque, S. Howerton, G. Pignata, N. Morrell, M. Hamuy, and A. V. Filippenko, The Astronomical Journal, 143, 2012

"Systematic Blueshift of Line Profiles in the Type IIn Supernova 2010jl: Evidence for Post-shock Dust Formation?, " Smith, N., J. M. Silverman, A. V. Filippenko, M. C. Cooper, T. Matheson, F. Bian, B. J. Weiner, and J. M. Comerford, The Astronomical Journal, 143, 2012

Oefelein | Joseph

J. C. Oefelein, R. N. Dahms, G. Lacaze, J. L. Manin, and L. M. Pickett. Effects of pressure on the fundamental physics of fuel injection in diesel engines. Proceedings of the 12th International Conference on Liquid Atomization and Spray Systems, September 2-6 2012. Heidelberg, Germany.

J. C. Oefelein, R. N. Dahms, and G. Lacaze. Detailed modeling and simulation of high-pressure fuel injection processes in diesel engines. SAE International Journal of Engines, 5(3):1?10, 2012.

A. M. Kempf, B. J. Geurts, and J. C. Oefelein. Error analysis of large eddy simulation of the turbulent non-premixed Sydney bluff-body flame. Combustion and Flame, 158:2408?2419, 2011.

Ogut | Serdar

1) Q. Qiao, R. F. Klie, S. Ogut, and J. C. Idrobo, "Atomic and electronic structures of SrTiO3/GaAs Heterointerfaces: An 80-kV atomic-resolution electron energy-loss spectroscopy study", Phys. Rev. B 85, 165406 (2012).

2) A. Rebola, R. F. Klie, P. Zapol, and S. Ogut, "First-principles study of the atomic and electronic structures of misfit-layered calcium cobaltite (Ca2CoO3)(CoO2)1.62 using rational approximants", Phys. Rev. B 85, 155132 (2012).

3) R. F. Klie, Q. Qiao, T. Paulauskas, A. Gulec, A. Rebola, S. Ogut, M. P. Prange, J. C. Idrobo, S. T. Patelides, S. Kolesnik, B. Dabrowski, M. Ozdemir, C. Boyraz, D. Mazumdar, A. Gupta, "Observation of Co^{4+} in Higher Spin State and the Increase in the Seebeck Coefficient of Thermoelectric Ca3Co4O9", Phys. Rev. Lett. 108, 196601 (2012).

Olmsted | David

Structural and vibrational properties of ?-MoO3 from van der Waals corrected density functional theory calculations, Hong Ding, Keith G. Ray, Vidvuds Ozolins and Mark Asta, Phys. Rev. B 85, 012104 (2012).

A computational study of impurity diffusivities for 5d transition metal solutes in ?-Fe, Hong Ding, Shenyan Huang, Shenyan Huang, Gautam Ghosh, Peter A. Liaw and Mark Asta, Scripta Mater. 67, pp 732-735 (2012).

van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks, K. G. Ray, D. Olmsted, N. He, Y. Houndonougbo, B. Laird, M. Asta, Phys. Rev. B 85, 085410 (2012).

First-principles studies of proton-Ba interactions in doped LaPO4, Nicole Adelstein, Jeffrey B. Neaton, Mark Asta, Lutgard C. DeJonghe, J. Mater. Chem., 2012, 22, 3758.

Mechanism and dynamics of shrinking island grains in mazed bicrystal thin films of Au, T. Radetic, C. Ophus, D. Olmsted, M. Asta, U. Dahmen, accepted for publication by Acta Materialia.

Orginos | Kostas

"Light Nuclei and Hypernuclei from Quantum Chromodynamics in the Limit of SU(3) Flavor Symmetry" S. R. Beane, E. Chang, S. D. Cohen, W. Detmold, H. W. Lin, T. C. Luu, K. Orginos, A. Parreno, M. J. Savage, A. arXiv:1206.5219, to appear in PRD

"Nuclear correlation functions in lattice QCD" William Detmold, Kostas Orginos arXiv:1207.1452, to appear in PRD

Ott | Christian

D. Radice, E. Abdikamalov, L. Rezzolla, and C. D. Ott. A New Spherical Harmonics Scheme for Multi-Dimensional Radiation Transport I: Static Matter Configurations, submitted to the J. of Comp. Phys., arXiv:1209.1634, 2012.

E. P. O'Connor and C. D. Ott, The Progenitor Dependence of the Preexplosion Neutrino Emission in Core-Collapse Supernovae, submitted to the Astrophys. J., arXiv:1207.1100, 2012.

C. D. Ott, E. Abdikamalov, E. O'Connor, C. Reisswig, P. Kalmus, S. Drasco, A. Burrows, E. Schnetter, Correlated Gavitational Wave and Neutrino Signals from General Relativistic Rapidly Rotating Iron Core Collapse, Phys. Rev. D. 86, 024026,

E. Abdikamalov, A. Burrows, C. D. Ott, F. Loffler, E. O'Connor, J. Dolence, and E. Schnetter, A New Monte Carlo Method for Time-Dependent Neutrino Radiation Transport, Astrophys. J. in press, arXiv:1203.2915, 2012.

L. Dessart, E. O'Connor, C. D. Ott, The Arduous Journey to Black-Hole Formation in Potential Gamma-Ray Burst Progenitors, Astrophys. J. 754, 76, 2012.

F. Loffler, J. Faber, E. Bentivegna, T. Bode, P. Diener, R. Haas, I. Hinder, B. Mundim, C. D. Ott, E. Schnetter, G. Allen, M. Campanelli, P. Laguna, The Einstein Toolkit: A Community Computational Infrastructure for Relativistic Astrophysics, Class. Quantum Grav. 29, 115001, 2012.

Logue, J.; Ott, C. D.; Heng, I. S.; Kalmus, P.; Scargill, J. H. C., Inferring core-collapse supernova physics with gravitational waves, Physical Review D, vol. 86, 044023, 2012

Horowitz, C. J.; Shen, G.; O'Connor, Evan; Ott, Christian, Charged current neutrino interactions in core-collapse supernovae in a virial expansion, submitted to Phys. Rev. C., arXiv:1209.3173, 2012

Ozolins | Vidvuds

3. X. Lu, D. T. Morelli, Y. Xia, F. Zhou, V. Ozolins, H. Chi, and C. Uher, "High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites," to appear in Advanced Energy Materials (2012).

4. D. Do, V. Ozolins, S. D. Mahanti, M.-S. Lee, Y. Zhang, and C. Wolverton, "Physics of bandgap formation in Cu-Sb-Se based novel thermoelectrics - role of Sb valency and Cu d levels," to appear in Journal of Physics: Condensed Matter (2012).

5. Mohamad Hmadeh, Zheng Lu, Zheng Liu, Felipe G?ndara, Hiroyasu Furukawa, Shun Wan, Veronica Augustyn, Rui Cheng, Lei Liao, Fei Zhou, Emilie Perre, Vidvuds Ozolins, Xiangfeng Duan, Bruce Dunn, Yasuaki Yamamoto, Osamu Terasaki, and Omar M. Yaghi, "New porous crystals of extended metal-catecholates," Chemistry of Materials (2012).

6. G. Grimvall, B. Magyari-K?pe, V. Ozolins, and K. Persson, ?Lattice instabilities in metallic elements,? Reviews of Modern Physics 84, 945?986 (2012).

7. Chia-Hsiu Hsu, Wen-Huan Lin, Vidvuds Ozolins, and Feng-Chuan Chuang, ?Electronic structure of the indium-adsorbed Au/Si(111)- r3?r3 surface: A first-principles study,? Physical Review B 85, 155401 (2012).

8. Fei Zhou and Vidvuds Ozolins, "Self-consistent density functional calculations of the crystal field levels in lanthanide and actinide dioxides," Physical Review B 85, 075124 (2012).

9. Y. Zhang, E. Skoug, J. Cain, V. Ozolins, D. Morelli, and C. Wolverton, "First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors," Physical Review B 85, 054306 (2012.

10. Chia-Hsiu Hsu, Wen-Huan Lin, Vidvuds Ozolins, and Feng-Chuan Chuang, "Electronic structures of an epitaxial graphene monolayer on SiC(0001) after metal intercalation (metal = Al, Ag, Au, Pt, and Pd): a first-principles study," Applied Physics Letters 100, 063115 (2012).

11. Y. Liu and V. Ozolins, " Self-Assembled Monolayers on Au(111): Structure, Energetics, and Mechanism of Reconstruction Lifting," Journal of Physical Chemistry C 116, 4738?4747 (2012).

12. H. Ding, K. Ray, V. Ozolins, and M. Asta, ?Structural and vibrational properties of α-MoO3 from van der Waals corrected density-functional theory calculations,? Physical Review B 85, 012104 (2012).

13. Y. Liu, F. Zhou, and V. Ozolins, "Ab initio study of the charge storage mechanisms in RuO2-based electrochemical ultracapacitors," Journal of Physical Chemistry C 116, 1450-1457 (2012).

14. Feng-Chuan Chuang, Wen-Huan Lin, Zhi-Quan Huang, Chia-Hsiu Hsu, Chien-Cheng Kuo, Vidvuds Ozolins, and V. Yeh, ?Electronic structures of an epitaxial graphene monolayer on SiC(0001) after gold intercalation: a first-principles study,? Nanotechnology 22, 275704 (2011).

15. F. Zhou and V. Ozolins, Crystal field and magnetic structure of UO2,? Physical Review B 83, 085106 (2011).

16. Y. Liu and V. Ozolins, ?Diffusion-Assisted Formation Mechanism of Molecular Break Junctions: A First-Principles Study of Benzenethiolate on Au(111), Journal of Physical Chemistry C 115, 3460-3465 (2011).

Ozolins | Vidvuds

1. Y. Zhang, E. Majzoub, V. Ozolins, and C. Wolverton, "Theoretical prediction of metastable intermediates in the decomposition of Mg(BH4)2," Journal of Physical Chemistry C 116, 10522?10528 (2012).

2. K. Michel and V. Ozolins, ?Native defect concentrations in NaAlH4 and Na3AlH6,? Journal of Physical Chemistry C 115, 21443-21453 (2011).

3. K. Michel and V. Ozolins, ?Site-substitution of Ti in NaAlH4 and Na3AlH6,? Journal of Physical Chemistry C 115, 21454-21464 (2011

4. K. Michel and V. Ozolins, ?Vacancy diffusion in NaAlH4 and Na3AlH6,? Journal of Physical Chemistry C 115, 21465-21472 (2011).

Palsson | Bernhard

Lerman JA, Hyduke DR, Latif H, Portnoy VA, Lewis NE, Orth JD, Schrimpe-Rutledge AC, Smith RD, Adkins JN, Zengler K, Palsson BO. In silico method for modelling metabolism and gene product expression at genome scale.Nat Commun. 2012 Jul 3;3:929. doi: 10.1038/ncomms1928.

Pankin | Alexei

1. A.H. Kritz, T. Rafiq, C. Kessel, G. Bateman, D.C. McCune, R.V. Budny and A.Y. Pankin ? Integrated modelling for prediction of optimized ITER performance Nucl. Fusion 51 (2011) 123009.

2. A. H. Hakim, T. D. Rognlien, R. J. Groebner, J. Carlsson, J. R. Cary, S. E. Kruger, M. Miah, A. Pankin, A. Pletzer, S. Shasharina, S. Vadlamani, R. Cohen, and T. Epperly ? Coupled core-edge simulations of H-mode buildup using the Fusion Application for Core-Edge Transport Simulations (FACETS) code Phys. Plasmas 19 (2012) 032505.

3. A.Y Pankin, S.E. Kruger, J.D. Callen,R.J. Groebner, A. Hakim, S. Shasharina, and A.H. Kritz ? Discussion on verification and validation of anomalous transport models for tokamak plasmas. Submitted for publication in Plasma Physics and Controlled Fusion (2012).

Papaconstantopoulos | Dimitrios

X. W. Sha, D. A. Papaconstantopoulos, M. J. Mehl, N. Bernstein, "Tight-binding study of hcp Zn and Cd," Phys. Rev. B 84, 184109 (2011).

Parvin | Bahram

1. H Chang, J Han, P Spellman, and B Parvin, ?Multireference level-set for characterization of nuclear morphology in Glioblastoma Multiforme,? IEEE Transactions in Biomedical Engineering, 2012, in press.

2. K Zhang, J Han, T Groesser, G Fontenay, and B Parvin, ?Inference of causal networks from time-varying transcriptome data via spase coding,? PLoS One, 2012

3. JM Hyman, E Geige, B Trantow, B Parvin, and P Wender, ?A molecular method for the delivery of small molecules and proteins across the cell wall of algae using molecular transporters,? Proceedings of National Academy of Science, 2012

4. RA Defilippis, H Chang, ?., B Parvin, and T Tlsty, ?CD36 repression activates a multicellular stromal program shared by high mammographic density and tumor tissues,? Cancer Discovery, Sep. 2012.

5. S Nath, ?., and B Parvin, ?Identification of fluorescent compounds with non-specific binding property via high throughput live cell microscopy,? PLoS One, Jan. 2012

6. H Chang, G Fontenay, J Han, G Cong, FL Baehner, JW Gray, P Spellman, and B Parvin,?Morphometric analysis of TCGA Glioblastoma multiforme,? BMC Bioinformatics, Dec. 2011

Patton | Edward

Shaw, R. H., E. G. Patton and J. J. Finnigan, 2013: Coherent eddy structures over plant canopies, in: Coherent flow structures at the Earth?s surface, edited by: J. G. Venditti, J. Best, M. Church and R. J. Hardy, accepted - to appear.

Pederson | Mark

Possible Bottom Up approach to Optical Metamaterials, XW Sha, EN Economou, DA Papaconstantopoulos, MR Pederson, M. Mehl, and M. Kafesaki, Phys. Rev. B 86, 115404 (2012).

First-principles studies of spin-orbit and Dzyaloshinskii-Moriya interaction in the Cu3 single-molecule magnet, J.F. Nossa, M.F. Islam, C.M. Canali, and M.R Pederson, Phys. Rev B 085427 (2012).

Density functional-based prediction of a spin-ordered singlet in an unpassivated graphene nanofilm, MR Pederson, Physica Status Solidi, 249 283-291 (2012) DOI:10.1002/pssb.201100796.

Penner | Joyce

Lee, S. S. and J. E. Penner, 2011: Dependence of aerosol-cloud interactions in stratocumulus clouds on liquid-water path, Atmos. Environ., 45, 6337-6346.

Lin, G., J. E. Penner, S. Sillman, D. Taraborrelli, J. Lelieveld, 2012: Global modeling of SOA formation from dicarbonyls, epoxides, organic nitrates and peroxides, Atmos. Chem. Phys., 12, 4743-4774.

Xu, L. and J. E. Penner, 2012: Global simulations of nitrate and ammonium aerosols and their radiative effects, Atmos. Chem. Phys. Disc., 12, 10115-10179, 2012.

Flanner, M., Luo, X., C. Zhou, and J. E. Penner, 2012: Enhanced solar energy absorption by internally- mixed black carbon in snow grains, Atmos. Chem. Phy., 12, 4699-4721.

Yun, Y. and J. E. Penner, 2012: Global Model Comparison of Heterogeneous Ice Nucleation Parameterizations in Mixed-Phase Clouds, J. Geophys. Res., 117, D07203, DOI:

Metzger, S., B. Steil, L. Xu, J. E. Penner, and J. Lelieveld, 2012: New representation of water activity based on a single solute specific constant to parameterize the hygroscopic growth of aerosols in atmospheric models, Atmos. Chem. Phys., 12, 5429-5446.

Metzger, S., B. Steil, L. Xu, J. E. Penner, and J. Lelieveld, 2011: Description of EQSAM4: gas-liquid solid partitioning model for global simulations, Geosci. Model Dev. Discuss., 4, 2791-2847.

Yun, Y., J. E. Penner, and O. Popovicheva, 2012: The effects of hygroscopicity of fossil fuel combustion aerosols on mixed-phase clouds, Atmos. Chem. Phys. Discuss., 12, 19987-20006, 2012.

Wang, M., S. Ghan, X. Liu, T. L? Ecuyer, K. Zhang, H. Morrison, M. Ovchinnikov, R. Easter, R. Marchand, D. Chand, Y. Qian, and J. E. Penner, 2012: Constraining cloud lifetime effects of aerosols using A-Train satellite observations, Geophys. Res. Lett., 39, L15709, doi:10.1029/2012GL052204.

Myhre, G., Samset, B. H., Schulz, M., Balkanski, Y., Bauer, S., Berntsen, T. K., et al., Radiative forcing of the direct aerosol effect from AeroCom Phase II simulations, Atmos. Chem. Phys. Discuss., 12, 22355- 22413, 2012.

Pennycook | Stephen

Juan Salafranca, Jaume Gazquez, Nicol?s P?rez, Am?lcar Labarta, Sokrates T. Pantelides, Stephen J. Pennycook, Xavier Batlle, and Maria Varela. "Surfactant Organic Molecules Restore Magnetism in Metal- Oxide Nanoparticle Surfaces", Nano Lett. 12, 2499 (2012).

Jaekwang Lee, Stephen J. Pennycook and Sokrates T. Pantelides, "Simultaneous enhancement of electronic and Li+ ion conductivity in LiFePO4", Appl. Phys. Lett. 101, 033901 (2012).

Y-M. Kim, J. He, M. D. Biegalshi, H. Ambaye, V. Lauter, H. M. Christen, S. T. Pantelides, S. J. Pennycook, S. V. Kalinin, and A. Y. Borisevich, "Probing oxygen vacancy concentration and homogeneity in solid- oxide fuel-cell cathode materials on the subunit-cell level", Nature Materials doi:10.1038/nmat3393

M. Rossell, R. Erni, M.P. Prange, J.C. Idrobo, W. Luo, R. Zeches, S.T. Pantelides, and R. Ramesh, "Atomic Structure of Highly Strained BiFeO_{3} Thin Films", Physical Review Letters 108, 047601 (2012).

R.F. Klie, Q. Qiao, T. Paulauskas, A. Gulec, A. Rebola, S. Ogut, M.P. Prange, J.C. Idrobo, S.T. Pantelides, S. Kolesnik, B. Dabrowski, M. Ozdemir, C. Boyraz, D. Mazumdar, and A. Gupta, "Observations of Co^{4+} in a Higher Spin State and the Increase in the Seebeck Coefficient of Thermoelectric Ca_{3}Co_{4}O_{9}", Physical Review Letters 108, 196601 (2012).

Wu Zhou, Jaekwang Lee, Jagjit Nanda, Sokrates T. Pantelides, Stephen J. Pennycook, and Juan Carlos Idrobo, "Atomically localized plasmon enhancement in monolayer graphene", Nature Nanotechnology 7, 161 (2012).

Timothy J. Pennycook, James R. McBride, Sandra J. Rosenthal, Stephen J. Pennycook, and Sokrates T. Pantelides, "Dynamic Fluctuations in Ultrasmall Nanocrystals Induce White Light Emission", Nano Letters 12, 3038 (2012).

Perlmutter | Saul

Precision Measurement of The Most Distant Spectroscopically Confirmed Supernova Ia with the Hubble Space Telescope (Supernova Cosmology Project) D. Rubin et al. 2012, arxiv 1205.3494

The Hubble Space Telescope Cluster Supernova Survey V: Improving The Dark Energy Constraints above z>1 and Building an Early-Type-Hosted Supernova Sample, (Supernova Cosmology Project) N. Suzuki et al. 2012, ApJ,746,85

The Hubble Space Telescope Cluster Supernova Survey II: The Type Ia Supernova Rate in High-Redshift Galaxy Clusters, (Supernova Cosmology Project) K. Barbary et al. 2012, ApJ,745, 32

The Hubble Space Telescope Cluster Supernova Survey. III: Correlated Properties of Type Ia Supernovae and Their Hosts at 0.9 < z < 1.46 (Supernova Cosmology Project) J. Meyers et al. 2012, ApJ, 750, 1

The Hubble Space Telescope Cluster Supernova Survey. VI: The Volumetric Type Ia Supernova Rate (Supernova Cosmology Project) K. Barbary et al. 2012, ApJ, 745, 31

SNLS3: Constraints on Dark Energy Combining the Supernova Legacy Survey Three-year Data with Other Probes Sullivan et al. 2011, ApJ, 737, 102

Supernova Constraints and Systematic Uncertainties from the First Three Years of the Supernova Legacy Survey, A. Conley et al. 2011 ApJS,192,1

Scaling Relations and Overabundance of Massive Clusters at z >~ 1 from Weak-lensing Studies with the Hubble Space Telescope, M. J. Jee et al. 2011, ApJ, 737, 59

Persson | Kristin

1. Michael Kocher and Kristin A. Persson, The Li Mobility and the Electronic Structure of LiMn1/3Ni1/3 Co1-xAlxO2 Determined from First-Principles, Submitted to Physical Review B (2012).

2. Eunseok Lee and Kristin A. Persson, Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles, Nanoletters, DOI: 10.1021/nl3019164, (2012).

3. Eunseok Lee and Kristin A. Persson, Revealing the Coupled Cation Interactions behind the Electrochemical Profile of LixNi0.5Mn1.5O4, Energy Environ. Sci. 5, 6047-6051, (2012).

Persson | Per-Olof

S. Govindjee and P.-O. Persson, A Time-Domain Discontinuous Galerkin Method for Mechanical Resonator Quality Factor Computations. J. Comp. Phys., Vol. 231, No. 19, pp. 6380-6392, 2012.

P.-O. Persson, D. Willis, and J. Peraire, Numerical Simulation of Flapping Wings using a Panel Method and a High-Order Navier-Stokes Solver. Int. J. Num. Meth. Engrg., Vol. 89, No. 10, pp. 1296-1316, 2012.

A. Uranga, P.-O. Persson, M. Drela, and J. Peraire, Implicit Large Eddy Simulation of transition to turbulence at low Reynolds numbers using a discontinuous Galerkin method. Int. J. Num. Meth. Engrg., Vol. 87, No. 1-5, pp. 232-261, 2011.

J. Peraire and P.-O. Persson, High-Order Discontinuous Galerkin Methods for CFD. In Adaptive High-Order Methods in Computational Fluid Dynamics, World Scientific series in Advances in Computational Fluid Dynamics, Vol. 2, pp. 119-152.

Pieper | Steven

S. Gandolfi , J. Carlson, Steven C. Pieper, "Cold neutrons trapped in external fields", Phys. Rev. Lett. 106, 012501 (2011).

S. Gandol fi, K. E. Schmidt, J. Carlson, "BEC-BCS crossover and universal relations in unitary Fermi gases", Phys. Rev. A 83, 041601(R) (2011).

Michael McNeil Forbes, Stefano Gandolfi, Alexandros Gezerlis, "Resonantly Interacting Fermions In a Box", Phys. Rev. Lett. 106, 235303 (2011).

J. Carlson, Stefano Gandolfi, Kevin E. Schmidt, Shiwei Zhang, "Auxiliary Field quantum Monte Carlo for Strongly Paired Fermions", Phys. Rev. A 84, 061602(R) (2011).

S. Gandolfi, J. Carlson, Sanjay Reddy, "The maximum mass and radius of neutron stars and the nuclear symmetry energy", Phys. Rev. C 85, 032801(R) (2012).

G. Shen, L.E. Marcucci, J. Carlson, S. Gandolfi, R. Schiavilla, "Inclusive neutrino scattering off deuteron from threshold to GeV energies", Phys. Rev. C 86, 035503 (2012).

J. Carlson, Stefano Gandolfi, and Alexandros Gezerlis, "Quantum Monte Carlo Approaches to Nuclear and Atomic Physics", Progress in Theoretical and Experimental Physics, in press (2012).

John F. Cherry, J. Carlson, Alexander Friedland, George M. Fuller, Alexey Vlasenko, "Neutrino Scattering and Flavor Transformation in Supernovae", Phys. Rev. Lett. 108, 261104 (2012).

John F. Cherry, Meng-Ru Wu, J. Carlson, Huaiyu Duan, George M. Fuller, Yong-Zhong Qian, "Neutrino Luminosity and Matter-Induced Modification of Collective Neutrino Flavor Oscillations in Supernovae", Phys. Rev. D85, 125010 (2012).

John F. Cherry, Meng-Ru Wu, J. Carlson, Huaiyu Duan, George M. Fuler, Yong-Zhong Qian, "Density Fluctuation Effects on Collective Neutrino Oscillations in O-Ne-Mg Core-Collapse Supernovae", Phys. Rev. D84, 105034 (2011).

Pindzola | Michael

J. A. Ludlow, T. G. Lee, C. P. Ballance, S. D. Loch, and M. S. Pindzola, Level resolved R-matrix calculations for the electron-impact excitation of Ne+3 and Ne+6, Physical Review A 84, 022701 (August 2011)

B. M. McLaughlin, T. G. Lee, J. A. Ludlow, E. Landi, S. D. Loch, M. S. Pindzola, and C. P. Ballance, A large scale R-matrix calculation for electron-impact excitation of Ne+2, Journal of Physics B 44, 175206 (September 2011)

C. P. Ballance, S. D. Loch, J. A. Ludlow, S. A. Abdel-Naby, and M. S. Pindzola, Electron-impact ionization of C+ excited states, Physical Review A 84, 062713 (December 2011)

M. S. Pindzola, S. A. Abdel-Naby, J. A. Ludlow, F. J. Robicheaux, and J. P. Colgan, Electron-impact ionization of Li_2 using a time-dependent close-coupling method, Physical Review A 85, 012704 (January 2012)

D. Wu, S. D. Loch, C. P. Ballance, and M. S. Pindzola, Electron-impact ionization of Al+2, Physical Review A 85, 012711 (January 2012)

C. P. Ballance, D. C. Griffin, S. D. Loch, and N. R. Badnell, Dielectronic recombination of Au+20: a theoretical description of the resonances at low electron energies, Journal of Physics B 45, 045001 (February 2012)

S. D. Loch, C. P. Ballance, D. Wu, S. A. Abdel-Naby, and M. S. Pindzola, Electron-impact ionization of Al, Journal of Physics B 45, 065201 (March 2012)

N. R. Badnell, C. P. Ballance, D. C. Griffin, and M. O'Mullane, Dielectronic recombination of W+20 (4d10 4f8) addressing the half open f shell, Physical Review A 85, 052716 (May 2012)

Plewa | Tomasz

Handy, T., Plewa, T., Remington, B. A., Drake, R. P., Kuranz, C. C., Ohnishi, N., & Takabe, H., 2012, Feasibility study of the standing accretion shock instability experiment at National Ignition Facility, High Energy Density Physics, in press

Ponomareva | Inna

1) Revealing the intrinsic nanodynamics of ferroelectric ultrathin films (Phys. Rev. Lett. 107, 177601 (2011)).

2) Discovery of intrinsic features of flecoelectric effect in ferroelectri thin films (Phys. Rev. B 85, 104101 (2012)).

3) Discovery of coexistence of direct in inverse electrocaloric effect in one material (Phys. Rev. Lett. 108, 167604 (2012)).

4) Discovery of giant elastocaloric effect in ferroelectric alloys (Phys. Rev. B 86, 104103 (2012)).

Poon | Alan

R. Abruzzio et al., Calibration of Muon Reconstruction Algorithms Using an External Muon Tracking System at the Sudbury Neutrino Observatory, accepted for publication by Nucl. Instr. Meth. A, arXiv:1105.1222 (2011).

B. Beltran et al., A Monte Carlo simulation of the Sudbury Neutrino Observatory proportional counters, New J. Phys. 13, 073006 (2011).

H.M. O'Keeffe et al., Four Methods for Determining the Composition of Trace Radioactive Surface Contamination of Low-Radioactivity Metal, submitted to Nucl. Instr. Meth. A for publication, arXiv:1103.5788 (2011).

B. Aharmim et al. (SNO Collaboration), Low Multiplicity Burst Search at the Sudbury Neutrino Observatory, ApJ 728, 83 (2011).

Poon | Alan

J A Formaggio, P Lazic, T J Corona, H Stefancic, H Abraham, and F Gluck. ???Solving for Micro- and Macro- Scale Electrostatic Configurations Using the Robin Hood Algorithm; arXiv:1111.5035v1, 2011.

The thermal behaviour of the tritium source in KATRIN S. Grohmann, T. Bode, M. Hötzel, H. Schön, M. Süßer and T. Wahl Cryogenics, in press (2012), doi:10.1016/j.cryogenics.2013.01.001

Activity monitoring of a gaseous tritium source by beta induced X-ray spectrometry M. Röllig, F. Priester, M. Babutzka, J. Bonn, B. Bornschein, G. Drexlin, S.Ebenhöch, E.W. Otten, M. Steidl and M. Sturm Fusion Engineerig and Design, in press (2012), doi:10.1016/j.fusengdes.2012.11.001 Accurate Calibration of the Laser Raman System for the Karlsruhe Tritium Neutrino Experiment M. Schlösser, S. Rupp, H. Seitz, S. Fischer, B. Bornschein, T.M. James and H. Telle J. of Molecular Structure, in press (2012), doi:10.1016/j.molstruc.2012.11.022

Evaluation method for Raman depolarization measurements including geometrical effects and polarization aberrations M. Schlösser, T. M. James, S. Fischer, R. J. Lewis, B. Bornschein and H. H. Telle J. Raman Spectrosc., in press (2012) doi:10.1002/jrs.4201

TriTop - A compatibility experiment with turbomolecular pumps under tritiumatmospher Florian Priester and Beate Bornschein Vacuum, Available, online 23 September 2012, ISSN 0042-207x, doi:10.1016/j.vacuum.2012.09.006

Monitoring of the operating parameters of the KATRIN Windowless Gaseous Tritium Source M. Babutzka, M. Bahr, J. Bonn, B. Bornschein, A. Dieter, G. Drexlin, K. Eitel, S. Fischer, F. Glück, S. Grohmann, M. Hötzel, T. M. James, W. Käfer, M. Leber, B. Monreal, F. Priester, M. Röllig, M. Schlösser, U. Schmitt, F. Sharipov, M. Steidl, M. Sturm, H. H. Telle, N. Titov New Journal of Physics 14 (2012) 103046 (29pp) doi:10.1088/1367-2630/14/10/103046

The KATRIN Pre-Spectrometer at reduced Filter Energy Matthias Prall, P. Renschler, F. Glück, A. Beglarian, H. Bichsel, L. Bornschein, Z. Chaoui, G. Drexlin, F. Fränkle, S. Görhardt, S. Mertens, M. Steidl, Th. Thümmler, S. Wüstling, Ch. Weinheimer, S. Zadorozhny New Journal of Physics, 14 (2012) 073054, doi:10.1088/1367-2630/14/7/073054 or arXiv:1203.2444v1

Stochastic Heating by ECR as a Novel Means of Background Reduction in the KATRIN Spectrometers G. Drexlin, F.M. Fränkle, D. Furse, F. Glück, S. Görhardt, O. Krömer, B. Leiber, S. Mertens, N. Wandkowsky, S. Wüstling Journal of Instrumentation, (2012) JINST 7 P08025 doi:10.1088/1748-0221/7/08/P08025

Background due to stored electrons following nuclear decays at the KATRIN experiment and its impact on the neutrino mass sensitivity S. Mertens, G. Drexlin, D. Furse, F. Glück, S. Görhardt, M. Hötzel, W. Käfer, B. Leiber, N. Wandkowsky, J. Wolf Astroparticle Physics (2012), doi:10.1016/j.astropartphys.2012.10.005

Solving for micro- and macro-scale electrostatic configurations using the Robin Hood algorithm J. A. Formaggio, P. Lazic, T. J. Corona, H. Stefancic, H. Abraham, F. Glück Progress in Electromagnetics Research B, Volume 39, pp. 1-37, http://www.jpier.org/pierb/pier.php?paper=11112106

Status of the Magnets of the Two Tritium Pumping Sections for KATRIN W. Gil, J. Bonn, O. Dormicchi, R. Gehring, J. Kleinfeller, A. Kosmider, S. Putselyk, H.-P. Schön, and M. Tassisto IEEE TRANS. ON APPL. SUPERCOND., VOL. 22, NO. 3, JUNE 2012, doi:10.1109/TASC.2011.2175353

Precise energy of the 9.4 keV gamma transition observed in the 83Rb decay M. Slezák, D. Venos, O. Lebeda and T. Trojek European Physical Journal A(2012) 48: 12, DOI: 10.1140/epja/i2012-12012-y

Performance of a TiN-coated monolithic silicon pin-diode array under mechanical stress B.A. VanDevender, L.I. Bodine, A.W. Myers, J.F. Amsbaugh, M.A. Howe, M.L. Leber, R.G.H. Robertson, K. Tolich, T.D. Van Wechel, B.L. Wall Nuclear Inst. and Methods in Physics Research, A (2012), pp.46-50, DOI: 10.1016/j.nima.2012.01.033

Between Fusion and cosmology – The future of the Tritium Laboratory Karlsruhe B. Bornschein Fusion Sci. Technol. 60 3, 1088 (2011), http://www.new.ans.org/pubs/journals/fst/a_12604

Measurement of the gas-flow reduction factor of the KATRIN DPS2-F differential pumping section S. Lukic, B. Bornschein, L. Bornschein, G. Drexlin, A. Kosmider, K. Schloesser and A. Windberger Vacuum 86 (2012) 1126-1133, DOI:10.1016/j.vacuum.2011.10.017

Monitoring of tritium purity during long-term circulation in the KATRIN test experiment LOOPINO using Laser Raman Spectroscopy S. Fischer, M. Sturm, M. Schlösser, B. Bornschein, G. Drexlin, F. Priester, R.J. Lewis, H.H. Telle Fusion Sci. Technol. 60 3, 925-930 (2011), http://www.new.ans.org/pubs/journals/fst/a_12567

Design implications for Laser Raman measurement systems for tritium sample analysis, accountancy and process-control applications M. Schlösser, S. Fischer, M. Sturm, B. Bornschein, R.J. Lewis, H.H. Telle Fusion Sci. Technol. 60 3, 976-981 (2011), http://www.new.ans.org/pubs/journals/fst/a_12579

Radon induced background processes in the KATRIN pre-spectrometer F.M. Fränkle, L. Bornschein, G. Drexlin, F. Glück, S. Görhardt, W. Käfer, S. Mertens, N. Wandkowsky and J. Wolf Astroparticle Physics 35, Issue 3, October 2011, Pages 128-134, doi:10.1016/j.astropartphys.2011.06.009

Precise temperature measurement at 30 K in the KATRIN source cryostat S. Grohmann, T. Bode, H. Schön and M. Süßer Cryogenics 51, issue 8, August 2011, pages 438-445, doi:10.1016/j.cryogenics.2011.05.001

M. Prall Progress in Particle and Nuclear Physics,Volume 66, Issue 2, April 2011, Pages 418-423, doi:10.1016/j.ppnp.2011.01.044

Pordes | Ruth

Constituent mass dependence of transport coefficients in a quark-gluon plasma C.E.Coleman-Smith, B.Muller(Submitted on 14 Sep 2012) Cite as: arXiv:1209.3328 [hep-ph] (published pending edits to figures)

What can we learn from Dijet suppression at RHIC? Christopher E Coleman-Smith, Berndt Muller Subjects: High Energy Physics ? Phenomenology. Cite as: arXiv:1205.6781 [hep-ph]

Under review: ISPTM: A Novel Approach for Systematic Identification of Post-translational Modifications from Complex Proteome Mixtures. Xin Huang, Lin Huang, Hong Peng, Ashu Guru, Weihua Xue, Sang Yong Hong, Miao Liu, Kai Fu, David Swanson, Steven Hinrichs, Zhixin Zhang, Shi-Jian Ding.

Evolutionary History and Phylodynamics of Influenza A and B Neuraminidase (NA) Genes Inferred from Large-Scale Sequence Analyses Xu J, Davis CT, Christman MC, Rivailler P, Zhong H, et al. (2012) Evolutionary History and Phylodynamics of Influenza A and B Neuraminidase (NA) Genes Inferred from Large-Scale Sequence Analyses. PLoS ONE 7(7): e38665. doi:10.1371/journal.pone.0038665

Porter | R. (Jeff)

K. Aamodt et al. (ALICE Collaboration) Harmonic decomposition of two-particle angular correlations in Pb-Pb collisions at sqrt(sNN) = 2.76 TeV Phys.Lett. B708 (2012) 249-264

B. Abelev et al. (ALICE Collaboration) Light vector meson production in pp collisions at sqrt(s) = 7 TeV Physics Letters B 710 (2012), pp. 557-568

K. Aamodt et al. (ALICE Collaboration) Particle-yield modification in jet-like azimuthal di-hadron correlations in Pb-Pb collisions at sqrt(s_NN) = 2.76 TeV Phys. Rev.Lett. 108, 0292301 (2012)

B. Abelev et al. (ALICE Collaboration) J/psi polarization in pp collisions at sqrt(s)=7 TeV Phys.Rev.Lett. 108 (2012) 082001

B. Abelev et al. (ALICE Collaboration) Measurement of charm production at central rapidity in proton-proton collisions at sqrt(s) = 7 TeV JHEP 01 (2012) 128

B. Abelev et al. (ALICE Collaboration) Transverse sphericity of primary charged particles in minimum bias proton-proton collisions at sqrts=0.9, 2.76 and 7 TeV Eur. Phys. J. C (2012) 72:2124

B. Abelev et al. (ALICE Collaboration) Production of muons from heavy flavour decays at forward rapidity in pp and Pb--Pb collisions at $\sqrt {s_{\rm NN}}$ = 2.76 TeV Phys. Rev. Lett. 109, 112301 (2012) Current publication link

B. Abelev et al. (ALICE Collaboration) Multi-strange baryon production in pp collisions at ???s = 7 TeV with ALICE Phys. Lett. B 712 (2012) 309

B. Abelev et al. (ALICE Collaboration) J/psi Production as a Function of Charged Particle Multiplicity in pp Collisions at ???s = 7 TeV Phys.Lett. B712 (2012) 165-175

B. Abelev et al. (ALICE Collaboration) J/psi suppression at forward rapidity in Pb-Pb collisions at ???sNN = 2.76 TeV Phys. Rev. Lett. 109, 072301 (2012)

B. Abelev et al. (ALICE Collaboration) Measurement of Event Background Fluctuations for Charged Particle Jet Reconstruction in Pb-Pb collisions at sqrt(s_NN) = 2.76 TeV

JHEP 03 (2012) 053

B. Abelev et al. (ALICE Collaboration) Heavy flavour decay muon production at forward rapidity in proton--proton collisions at $\sqrt s$ = 7 TeV Phys. Lett. B 708 (2012) 265

Porter | R. (Jeff)

L. Adamczyk et al. (STAR Collaboration) Transverse Single-Spin Asymmetry and Cross-Section for $\pi^0$ and $\eta$ Mesons at Large Feynman-$x$ in Polarized p+p Collisions at $\sqrt{s}$ = 200 GeV Phys. Rev. D 86 (2012) 51101

L. Adamczyk et al. (STAR Collaboration) Longitudinal and transverse spin asymmetries for inclusive jet production at mid-rapidity in polarized p+p collisions at sqrt{s}=200 GeV Phys. Rev. D 86 (2012) 32006

L. Adamczyk et al. (STAR Collaboration) Di-electron spectrum at mid-rapidity in $p+p$ collisions at $\sqrt{s} = 200$ GeV Phys. Rev. C 86 (2012) 24906

L. Adamczyk et al. (STAR Collaboration) Directed Flow of Identified Particles in Au + Au Collisions at $\sqrtsNN = 200$ GeV at RHIC Phys. Rev. Lett. 108 (2012) 202301

G. Agakishiev et al. (STAR Collaboration) Identified hadron compositions in p+p and Au+Au collisions at high transverse momenta at $\sqrt{s_{_{NN}}} = 200$ GeV Phys. Rev. Lett. 108 (2012) 072302

G. Agakishiev et al. (STAR Collaboration) Strangeness Enhancement in Cu+Cu and Au+Au \sqrt{s_{NN}} 200 GeV Collisions Phys. Rev. Lett. 108 (2012) 072301

L. Adamczyk et al. (STAR Collaboration) Measurement of the $\bm{W \to e \nu}$ and $\bm{Z/\gamma^* \to e^+e^-}$ Production Cross Sections at Mid-rapidity in Proton-Proton Collisions at $\bm{\sqrt{s}}$ = 500 GeV Phys. Rev. D 85 (2012) 092010

G. Agakishiev et al. (STAR Collaboration) $rho^{0}$ Photoproduction in AuAu Collisions at $\sqrt{s_{NN}}$=62.4 GeV with STAR Phys. Rev. C 85 (2012) 014910

G. Agakishiev et al. (STAR Collaboration) System size and energy dependence of near-side di-hadron correlation Phys. Rev. C 85 (2012) 014903

G. Agakishiev et al. (STAR Collaboration) Directed and elliptic flow of charged particles in Cu+Cu collisions at $\sqrt{\bm {s_{NN}}} =$ 22.4 GeV Phys. Rev. C 85 (2012) 014901

M.M. Aggarwal et al. (STAR Collaboration) K*0 production in Cu+Cu and Au+Au collisions at \sqrt{s_NN} = 62.4 GeV and 200 GeV Phys. Rev. C 84 (2011) 034909

H. Agakishiev et al. (STAR Collaboration) Evolution of the differential transverse momentum correlation function with centrality in Au+Au collisions at $\sqrt{s_{NN}} = 200$ GeV Phys. Lett. B 704 (2011) 467

Pratt | Larry

Chau Nguyen Duy Khiem, Le Ngoc Thach, Takanori Iwasaki, Nobuaki Kambe, Andrey A. Boguslavskiy, Lawrence M. Pratt A Computational Study of Lithium Cuprate Mixed Aggregates

J. Phys. Chem. A, 2012, web version 9/4/2012, print version in press

B. Ramachandran, Lawrence M. Pratt, ?Computational perspectives on organolithium carbenoids,? in Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends, Eds. J. Leszczynski, M. K. Shukla, and H. de Rode, Springer, Dordrecht, 2012 (In press).

Prendergast | David

Near-Edge X-ray Absorption Fine Structure Spectroscopy Studies of Charge Redistribution at Graphene- Dielectric interfaces. Brian J. Schultz, Vincent Lee, Jimmy Price, Cherno Jaye, Patrick S. Lysaght, Daniel A. Fischer, David Prendergast, Sarbajit Banerjee, Journal of Vacuum Science and Technology B 30, 041205

Ligand-mediated modification of the electronic structure of CdSe quantum dots. Jonathan R. I. Lee, Heather D. Whitley, Robert W. Meulenberg, Abraham Wolcott, Jin. Z. Zhang, David Prendergast, Derek D. Lovingood, Geoffrey F. Strouse, Tadashi Ogitsu, Eric Schwegler, Louis J. Terminello, and Tony van Buuren, Nano Letters 12, 2763 (2012).

Primack | Joel

Ceverino, Daniel; Dekel, Avishai; Mandelker, Nir; Bournaud, Frederic; Burkert, Andreas; Genzel, Reinhard; Primack, Joel - Rotational Support of Giant Clumps in High-z Disc Galaxies, MNRAS 420, 3490 (2012).

Novak, Gregory S.; Jonsson, Patrik; Primack, Joel R.; Cox, Thomas J.; Dekel, Avishai - On galaxies and homology, MNRAS 424, 635 (2012).

Goerdt, Tobias; Dekel, Avishai; Sternberg, Amiel; Gnat, Orly; Ceverino, Daniel - Detectability of Cold Streams into High-Redshift Galaxies by Absorption Lines, MNRAS 424, 2292 (2012).

Primack, Joel R. - Triumphs and Tribulations of LambdaCDM, the Double Dark Theory, Ann. Phys. (Berlin) 524, 535 (2012).

Kassin, Susan A., Devriendt, Julien; Fall, Michael; de Jong, Roelof S.; Allgood, Brandon; Primack, Joel R. - The Radius of Baryonic Collapse in Disk Galaxy Formation, MNRAS 424, 502 (2012).

Lotz, Jennifer M.; Jonsson, Patrik; Cox, T. J.; Croton, Daniel; Primack, Joel R.; Somerville, Rachel S.; Stewart, Kyle - The Major and Minor Galaxy Merger Rates at z<1.5, ApJ 742, 103 (2011).

Fumagalli, Michele; Prochaska, J. Xavier; Kasen, Daniel; Dekel, Avishai; Ceverino, Daniel; Primack, Joel R. - Absorption line systems in simulated galaxies fed by cold streams, MNRAS 418, 1796 (2011).

Prusa | Joseph

1. BJ Abiodun , WJ Gutowski, AA Abatan , and JM Prusa. CAM-EULAG: A Non-Hydrostatic Atmospheric Climate Model with Grid Stretching. Acta Geophysica, 2011.

2. ZP Piotrowski, AA WyszogrodzkiI, and PK Smolarkiewicz. Towards petascale simulation of atmospheric circulations with soundproof equations. ,Acta Geophysica, 2011. SPECIAL NOTE: this paper was made possible, in part, by the NERSC NISE award made in 2011.

3. JM Prusa and WJ. Gutowski. Multi-scale waves in sound-proof global simulations with EULAG, Acta Geophysica, 2011.

Puliti | Gianluca

G. Puliti, S. Paolucci, and M. Sen. Thermodynamic properties of gold-water nanolayer mixtures using molecular dynamics. J. Nanopart. Res., 13(9):4277?4293, 2011.

G. Puliti, S. Paolucci, and M. Sen. Nanofluids and their properties. Appl. Mech. Rev., 65(2):021001, 2012.

Punjabi | Alkesh

1. Comparison of inboard and outboard magnetic footprints from topological noise and field errors in the DIII-D, Alkesh Punjabi and Halima Ali,Radiation Effects and Defects in Solids: Incorporating Plasma Science and Plasma Technology 166, 806-820 (2011)

2. Magnetic barriers and their q95 dependence at DIII-D, F.A. Volpe, J. Kessler, H. Ali, T.E. Evans and A. Punjabi, Nuclear Fusion 52, 054017 (2012)

3. Effects of second order magnetic barriers on the diffusion of magnetic field in stochastic magnetic fields in the DIII-D tokamak, Halima. Ali and Alkesh Punjabi, P5.023, Proceedings of the 2012 Joint EPS/ICPP Meeting, Stockholm, Sweden, July 2-6 2012, published by the European Physical Society

4. Symplectic calculation of the homoclinic tangles of the ideal separatrix of the simple map, Alkesh Punjabi and Halima Ali, P4.007, Proceedings of the 2012 Joint EPS/ICPP Meeting, Stockholm, Sweden, July 2-6 2012, published by European Physical Society

Puzyrev | Yevgeniy

[1] W. Zhou, J. Lee, J. Nanda, S. T. Pantelides, S. J. Pennycook, and J.-C. Idrobo, "Atomically localized plasmon enhancement in monolayer graphene," Nat. Nanotech., vol. 7, pp. 161-165, 2012.

[2] J. Lee, W. Zhou, S. J. Pennycook, J.-C. Idrobo, and S. T. Pantelides, "Direct visualization of reversible dynamics in a Si6 magic cluster in graphene pores," Nat .Commun., vol. submitted, 2012.

[3] M. P. Prange, M. P. Oxley, M. Varela, S. J. Pennycook, and S. T. Pantelides, "Simulation of Spatially- Resolved Electron Energy Loss Near-Edge Structure for Scanning Transmission Electron Microscopy," Phys. Rev. Lett., vol. submitted, 2012.

Qian | Yun

Yang, B., Y. Qian, G. Lin, L.R. Leung, P.J. Rasch, G.J. Zhang, S.A. McFarlane, C. Zhao, Y. Zhang, H. Wang, M. Wang, and X. Liu, 2012: Uncertainty Quantification and Parameter Tuning in the CAM5 Zhang-McFarlane Convection Scheme and Physical Impact of Improved Convection on the Global Circulation and Climate. J. Geophys. Res., in revision.

Yang, B., Y. Qian, G. Lin, R. Leung, and Y. Zhang (2012), Some issues in uncertainty quantification and parameter tuning: A case study of convective

parameterization scheme in the WRF regional climate model, Atmos. Chem. Phys., 12, 2409-2427, doi:10.5194/acp-12-2409-2012.

Qiang | Ji

1)J. Qiang, C. Mitchell, R. D. Ryne, "A fast high-order method to calculate wakefields in an electron beam," Nuclear Instruments & Methods in Physics Research A 682, p. 49 (2012).

2)J. Qiang, J. Wu, "Generation of multi-color attosecond coherent X-ray radiation through modulation compression," Appl. Phys. Lett. 99, 081101 (2011).

Ram | Abhay

O. Ohia, J. Egedal, V. S. Lukin, W. Daughton, and A. Le, "Demonstration of Anisotropic Fluid Closure Capturing the Kinetic Structure of Magnetic Reconnection," Phys. Rev. Lett. 109, 115004 (2012).

A. Bader, R. S. Granetz, R. R. Parker, P.T. Bonoli, I. H. Hutchinson, J. Sears, and S. J. Wukitch, "Experimental measurements of ion cyclotron range of frequency minority-heated fast-ion distributions on Alcator C-Mod," Nuclear Fusion, accepted for publication (Special Issue on Energetic Particles) (2012).

N. Bertelli, O. Maj, E. Poli, R. Harvey, J. C. Wright, P. T. Bonoli, C. K. Phillips, A. P. Smirnov, E. Valeo, and J. R. Wilson, "Paraxial WKB method applied to the lower hybrid wave propagation," accepted for publication in Physics of Plasmas (2012).

R. V. Budny, L. Berry, R. Bilato, P. Bonoli, M. Brambilla, R. J. Dumont, A. Fukuyama, R. Harvey, E. F. Jaeger, K. Indireshkumar, E. Lerche, D. McCune, C. K. Phillips, V. Vdovin, J. Wright and members of the ITPA-IOS, "Benchmarking ICRF full-wave solvers for ITER," Nuclear Fusion 52, 023023 (2012).

N. Tsujii, M. Porkolab, P. T. Bonoli, Y. Lin, J. C. Wright, S. J. Wukitch, E. F. Jaeger, D. L. Green, and R. W. Harvey, "Measurements of ICRF Mode Converted Wave Intensity with Phase Contrast Imaging in Alcator C-Mod and Comparison with Full-Wave Simulations," accepted for publication in Physics of Plasmas (2012).

G. M. Wallace, I. C. Faust, O. Meneghini, R. R. Parker, S. Shiraiwa, S. G. Baek, P. T. Bonoli, A. E. Hubbard, J. W. Hughes, B. L. LaBombard, C. Lau, Y. Ma, M. L. Reinke, J. L. Terry, D. G. Whyte, J. C. Wright, S. J. Wukitch, R. W. Harvey, A. E. Schmidt, A. P. Smirnov, and J. R. Wilson, "Lower hybrid current drive at high density in the multi-pass regime," Physics of Plasmas 19, 062505

M. Barnes, F. I. Parra, and W. Dorland, Turbulent transport and heating of trace heavy ions in hot, magnetized plasmas, Phys. Rev. Lett., accepted, arXiv:1207.5175. N.T. Howard, et al. "Quantitiative comparison of experimental impurity transport with nonlinear gyrokinetic simulation in an Alcator C-Mod L-mode plasma," Nucl. Fusion 52 (2012).

N.T. Howard, et al. "Measurement of plasma current dependent changes in impurity transport and comparison with nonlinear gyrokinetic simulation," Phys. of Plasmas 19 (2012).

M. Porkolab et al, invited EPS oral paper, accepted for publiction in PPCF (2012),

"Transport and turbulence studies in the linear ohmic confinement regime in Alcator C-Mod"

Ramachandran | Bala

L. M. Pratt, B. K. Mai, and B. R. Ramachandran, ?Carbenoid Alkene Insertion Reactions of Oxiranyllithiums,? J. Org. Chem. (accepted) 2012.

B. R. Ramachandran, S. D. Baker, G. Suravajhula, and P. Derosa, ?Selective complexation of alkali metal ions using crown ethers derived from calix[4]arenes: A computational investigation of the structural and energetic factors,? J. Incl. Phenomena and Macrocyclic Chem. (accepted) 2012.

B. Ramachandran and L. M. Pratt, ?Computational perspectives on organolithium carbenoids,? in Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends, Chapter 13, pp. 471-510, Eds. J. Leszczynski, M. K. Shukla, and H. de Rode, Springer, Dordrecht, 2012.

Randall | David

Jones, T. R., and D. A. Randall, 2011: Quantifying the limits of convective parameterizations. J. Geophys. Res., 116, D08210, doi:10.1029/2010JD014913.

Parazoo, N., A. S. Denning, J. Berry, D. A. Randall, S. Kawa, O. Pauluis, and S. Doney, 2011: Moist synoptic transport of CO2 along the midlatitude storm track. Geophys. Res. Lett., 38, L09804, doi:10.1029/2011GL047238.

Benedict, J. J., and D. A. Randall, 2011: Impacts of idealized air-sea coupling on Madden- Julian Oscillation structure in the super-parameterized CAM. J. Atmos. Sci., 68, 1990-2008.

DeMott, C. A., C. Stan, D. A. Randall, J. L. Kinter III, and M. Khairoutdinov, 2011: The Asian Monsoon in the Super-Parameterized CCSM and its relation to tropical wave activity. J. Climate, 24, 5134-5156.

DeMott, C. A., C. Stan, and D. A. Randall, 2012: Northward Propagation Mechanisms of the Boreal Summer Intraseasonal Oscillation in the ERA-Interim Reanalysis and SP-CCSM. J. Climate (in press).

McCrary, R. R., 2012: Seasonal, synoptic, and intraseasonal variability of the West African Monsoon. Ph.D. dissertation, Colorado State University, 157 pp.

Rappe | Andrew

1. S. Kim, M. Rutenberg Schoenberg, and A. M. Rappe, "Polarization Dependence of Palladium Deposition on Ferroelectric Lithium Niobate (0001) Surfaces", Phys. Rev. Lett. 107, 076102 (1-5) (2011).

2. L. Jiang, S. V. Levchenko, and A. M. Rappe, "Rigorous Definition of Oxidation States of Ions in Solids", Phys. Rev. Lett. 108, 166403 (1-5) (2012).

3. M. A. Mendez Polanco, I. Grinberg, A. M. Kolpak, S. V. Levchenko, C. Pynn, and A. M. Rappe, "Stabilization of highly polarized PbTiO3 nanoscale capacitors due to in-plane symmetry breaking at the interface", Phys. Rev. B 85, 214107 (1-7) (2012).

4. S. Kim, M. Rutenberg-Schoenberg, and A. M. Rappe, "Kinetics of palladium particles on LiNbO3: an origin of the polarization?dependent catalysis", MRS Proceedings 1397, 12-01 (1-7) (2012).

5. J. M. P. Martirez, E. H. Morales, W. A. Al-Saidi, D. A. Bonnell, and Andrew M. Rappe, "Atomic and Electronic Structure of the BaTiO3(001) (rt5xrt5 R 26.6 degree) Surface Reconstruction", Phys. Rev. Lett. (under review) (2012).

Rappe | Andrew

1. S. M. Young and A. M. Rappe, "First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics", Phys. Rev. Lett. 109, 116601 (1-5) (2012).

2. D. Daranciang, M. J. Highland, H. Wen, S. M. Young, N. C. Brandt, H. Y. Hwang, M. Vattilana, M. Nicoul, F. Quirin, J. Goodfellow, T. Qi, I. Grinberg, D. M. Fritz, M. Cammarata, D. Zhu, H. T. Lemke, D. A. Walko, E. M. Dufresne, Y. Li, J. Larsson, D. A. Reis, K. Sokolowski-Tinten, K. A. Nelson, A. M. Rappe, ? P. H. Fuoss, G. B. Stephenson, and A. M. Lindenberg, "Ultrafast photovoltaic response in ferroelectric nanolayers", Phys. Rev. Lett. 108, 087601 (1-6) (2012).

Rasch | Philip

1. Ganguly, D., P. J. Rasch, H. Wang, and J.-H. Yoon; 2012: Climate response of the south monsoon system to anthropogenic aerosols; J. Geophys. Res.;, doi:10.1029/2012JD017508.

2. Ganguly, D., P. J. Rasch, and J.-H. Yoon; 2012: Fast and slow responses of the south monsoon system to anthropogenic aerosols; Geophys. Res. Lett.; doi:

3. Ghan, S., X. Liu, R. Easter, P. J. Rasch, J. Yoon, and B. Eaton; 2012: Toward a minimal of aerosols in climate models: Comparative decomposition of aerosol direct, semi-direct and radiative forcing.; J. Climate; doi:10.1175/JCLI-D-11-00650.1.

4. Rosenfeld, D., H. Wang, and P. J. Rasch; 2012: The roles of cloud drop effective radius and LWP in determining rain properties in marine stratocumulus; Geophys. Res. Lett.; doi:

5. Wang, M., Ghan, S., Ovchinnikov, M., Liu, X., Easter, R., Kassianov, E., Qian, Y., and Morrison, H., 2011: Aerosol indirect effects in a multi-scale aerosol-climate model PNNL-MMF, Atmos. Chem. Phys., 11, 5431-5455, doi:10.5194/acp-11-5431-2011.

Rashkeev | Sergey

1. E.A.Kotomin, Yu.Mastrikov, R.Merkle, M.M.Kuklja, A. Roytburd, J.Maier, First-principles calculations of oxygen vacancy formation and migration energies in mixed conducting BSCF perovskites, Invited paper for Solid State Ionics, 188 (2011) 1?5.

2. O. Sharia, M.M.Kuklja, Rapid materials degradation induced by surfaces and voids: ab initio modeling of -octatetramethylene tetranitramine, J. Am. Chem. Soc. 134, 11815-11820 (2012). This paper is selected to be featured in JACS Spotlight in issue 32 of JACS.

3. O. Sharia, M.M.Kuklja, Surface-enchanced Decomposition Kinetics of Molecular Materials Illustrated with Cyclotetramethylene-Tetranitramine, J. Phys. Chem. C, 116 (20) 11077-11081 (2012).

4. R. Merkle, Yu. Mastrikov, E. Kotomin, M. M. Kuklja, Maier, First Principles Calculations of Oxygen Vacancy formation and migration in Ba1-xSrxCo1-yFeyO3- perovskites, J Electrochemical Society, 159 (2) B219-B226 (2012).

5. Onise Sharia and Maija M. Kuklja, Ab initio modeling of decomposition chemistry of gaseous and crystalline b-HMX, J. Phys. Chem. B, 115 (44), 12677-86, (2011).

6. E. D. Aluker, A. G. Krechetov, A.Y. Mitrofanov, D. R. Nurmukhametov, and M. M. Kuklja, Laser initiation of energetic materials: selective photoinitiation regime in PETN, J. Phys. Chem. C, 115 (14), 6893-6901 (2011).

7. Sergey N. Rashkeev and Michael V. Glazoff. Fischer-Tropsch synthesis over supported Pt-Mo catalyst: Towards bimetallic catalyst optimization. The Journal of Physical Chemistry C, jp-2012-04562p (submitted 05.10.2012).

8. B. Beeler, B. Good, S. Rashkeev, C. Deo, M. Baskes, and M. Okuniewski. First-Principles Calculations of the stability and incorporation of Helium, Xenon and Krypton in Uranium. Journal of Nuclear Materials 425, 2-7 (2012); doi:10.1016/j.jnucmat.2011.08.014.

9. Sergey N. Rashkeev and Michael V. Glazoff. Atomic-Scale Mechanisms of Oxygen Electrode Delamination in Solid Oxide Electrolyzer Cells. International Journal of Hydrogen Energy 37, Issue 2, 1280-1291 (2012); doi: 10.1016/ j.ijhydene.2011.09.117.

10. Sergey N. Rashkeev and Michael V. Glazoff. Control of Oxygen Delamination in Solid Oxide Electrolyzer Cells via Modifying Operational Regime. Applied Physics Letters 99, N 17, 173506 (2011); doi: 10.1063/1.3656015.

11. Yu. A. Mastrikov, R. Merkle, E. A. Kotomin, M. M. Kuklja, J. Maier, Formation and migration of oxygen vacancies in La1-xSrxCo1-yFeyO3- perovskites: insight from ab initio calculations and comparison with Ba1-xSrxCo1-yFeyO3- (submitted to Energy & Environmental Sciences)

12. M.M. Kuklja, Yu. Mastrikov, B. Jansang, and E.A. Kotomin, First principles calculations of (Ba,Sr)(Co,Fe)O3- structural stability (to appear in Solid State Ionics, 2012).

13. M.M. Kuklja, Yu. Mastrikov, B. Jansang, and E.A. Kotomin, The intrinsic defects, disordering, and structural stability of (Ba1-xSrx)(Co1-yFey)O3-δ perovskite solid solutions (to appear J. Phys. Chem C).

14. Edward D. Aluker, Alexander G. Krechetov, Anatoliy Y. Mitrofanov, Anton S. Zverev, and Maija M. Kuklja, Applicability and limitations of the thermal mechanism of laser initiation of energetic materials (submitted to J. Phys. Chem C, 2012)

Rauchwerger | Lawrence

C. Oancea and L. Rauchwerger, ``Logical Inference Techniques for Loop Parallelization'', Proc. of the ACM SIGPLAN Conf. Programming Language Design and Implementation (PLDI), Beijing, P.R. China, June 2012.

Harshvardhan, Adam Fidel, Nancy M. Amato and Lawrence Rauchwerger, ``The STAPL Parallel Graph Library'', Proc. of the 25-th Workshop on Languages and Compilers for Parallel Computing (LCPC), Tokyo, Japan, Sept. 2012, (to appear).

L. Rauchwerger, ``Speculative Parallelization of Loops'', Chapter in Encyclopedia of Parallel Computing, Editor: David Padua, Springer, 2011, ISBN-13: 978-0387098449, pp. 1901-1912.

Quantifying the Effectiveness of Load Balance Algorithms, Olga Pearce, Todd Gamblin, Bronis de Supinski, Martin Schulz, Nancy M. Amato, In Proc. ACM Int. Conf. Supercomputing (ICS), Jun 2012.

Sam Ade Jacobs, Kasra Manavi, Juan Burgos, Jory Denny, Shawna Thomas, Nancy M. " A Scalable Method for Parallelizing Sampling-Based Motion Planning Algorithms" In Proc. IEEE Int. Conf. Robot. Autom. (ICRA), pp. 2529-2536, St. Paul, USA, May 2012.

Sam Ade Jacobs, Nancy M. Amato, "From Days to Seconds: Scalable Parallel Algorithms for Motion Planning", In ACM Student Research Competition Conf. on High Performance Computing Networking, Storage and Analysis Companion Proceedings, Seattle, Washington, Nov 2011.

Gabriel Tanase, Antal Buss, Adam Fidel, Harshvardhan, Ioannis Papadopoulos, Pearce, Timmie Smith, Nathan Thomas, Xiabing Xu, Nedhal Mourad, Jeremy Vu, Mauro Bianco, Nancy M. Amato, Lawrence Rauchwerger, "The STAPL Parallel Container Framework", In Proc. ACM SIGPLAN Symp. Prin. Prac. Par. Prog. (PPOPP), Feb 2011.

H. F. Stripling, IV*, M. Anitescu, and M. L. Adams, ?A Generalized Adjoint Framework for Sensitivity and Global Error Estimation in Time-Dependent Nuclear Reactor Simulations,? Annals of Nuclear Energy, in review (2012).

W. Daryl Hawkins, Timmie Smith, Michael P. Adams, Lawrence Rauchwerger, Nancy Amato, and Marvin L. Adams, "Efficient Massively Parallel Transport Sweeps," Trans. Amer. Nucl. Soc., to appear in vol. 107 (2012).

S. D. Pautz, T. Pandya*, and M. L. Adams, ?Scalable Parallel Prefix Solvers for Discrete Ordinates Transport,? Nucl. Sci. Eng., 169, 245-261

H. F. Stripling, IV*, M. L. Adams, R. P. McClarren, and B. K. Mallick, ?The Method of Manufactured Universes for Validating Uncertainty Quantification Methods,? Reliability Engineering and Safety Systems, 96, 1242-1256, doi:10.1016/j.ress.2010.11.012 (2011).

R.P. Drake, F.W. Doss, R.G. McClarren, M.L. Adams, N. Amato, D. Bingham, C.C. Chou, C. DiStefano, K. Fidkowski, B. Fryxell, T.I. Gombosi, M.J. Grosskopf, J.P. Holloway, B. van der Holst, C.M. Huntington, S. Karni, C.M. Krauland, C.C. Kuranz, E. Larsen, B. van Leer, B. Mallick, D. Marion, W. Martin, J.E. E.S. Myra, V. Nair, K.G. Powell, L. Rauchwerger, P. Roe, E. Rutter, I.V. Sokolov, Q. Stout, B.R. Torralva, G. Toth, K. Thornton, A.J. Visco, effects in radiative shocks in shock tubes,? High Energy Density Physics, 130-140 (2011).

T. S. Bailey, J. H. Chang, J. Warsa, M. L. Adams, ?A piecewise bi-linear discontinuous finite element spatial discretization of the Sn transport equation,? Proc. International Conference on Mathematics and Computational Methods applied to Nuclear Science and Engineering, Rio de Janeiro, Brazil, CD-ROM (2011).

Reed | Evan

Duerloo, K.N., Ong, M. T., Reed, E. J., Intrinsic Piezoelectricity in Two-Dimensional Materials. Journal of Physical Chemistry Letters, doi:10.1021/jz3012436 (2012).

Reed, E. J., Rodriguez, A. W., Manaa, M. R., Fried, L. E., Tarver, C. M., Ultrafast detonation of hydrazoic acid (HN3), Physical Review Letters, 109, 038301, doi:10.1103/PhysRevLett.109.038301 (2012).

Reed, E. J., Electron-Ion Interactions in Shocked Energetic Materials. Journal of Physical Chemistry C, 116, 2205-2211, doi:10.1021/jp206769c (2012).

Ong, M. T., Reed, E. J., Engineered Piezoelectricity in Graphene. ACS Nano, 6, 1387?1394, doi:10.1021/nn204198g (2012).

Rehr | John

"A high performance scientific cloud computing environment for materials simulations", K. Jorissen, F. D. Vila and J. J. Rehr, Comp. Phys. Comm. 183, 1911 (2012).

"Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO-) in Aqueous Solutions", M. A. Brown, F. D. Vila, M. Sterrer, S. Thuermer, B. Winter, M. Ammann, J. J. Rehr and J. A. van Bokhoven, J. Phys. Chem. Lett. 3, 1754 (2012).

"Nonstoichiometric Intensities in Core Photoelectron Spectroscopy", J. Soderstrom, N. Martensson, O. Travnikova, M. Patanen, C. Miron, L. J. Saethre, K. J. Borve, J. J. Rehr, J. J. Kas, F. D. Vila, T. D. Thomas and S. Svensson, Phys. Rev. Lett. 108, 193005 (2012).

"Hubbard model corrections in real-space x-ray spectroscopy theory", T. Ahmed, J. J. Kas and J. J. Rehr, Phys. Rev. B 85, 165123 (2012).

"Real-space Green's function calculations of Compton profiles", B. A. Mattern, G. T. Seidler, J. J. Kas, J. I. Pacold and J. J. Rehr, Phys. Rev. B 85, 115135 (2012).

"Electronic Fingerprints of DNA Bases on Graphene", T. Ahmed, S. Kilina, T. Das, J. T. Haraldsen, J. J. Rehr and A. V. Balatsky, Nano Letters 12, 927 (2012).

"X-ray absorption Debye-Waller factors from ab initio molecular dynamics", F. D. Vila, V. E. Lindahl and J. J. Rehr, Phys. Rev. B 85, 024303 (2012).

"Theoretical optical and x-ray spectra of liquid and solid H2O", J. Vinson, J. J. Kas, F. D. Vila, J. J. Rehr and E. L. Shirley, Phys. Rev. B 85, 045101 (2012).

"Valence Electron Photoemission Spectrum of Semiconductors: Ab Initio Description of Multiple Satellites", M. Guzzo, G. Lani, F. Sottile, P. Romaniello, M. Gatti, J. J. Kas, J. J. Rehr, M. G. Silly, F. Sirotti and L. Reining, Phys. Rev. Lett. 107, 166401 (2011).

Reichler | Thomas

Reichler, T., J. Kim, E. Manzini, and J. Kroeger (2012): A stratospheric connection to Atlantic climate variability, Nature Geos., doi: 10.1038/ngeo1586.

Wang, S., R. Gillies, and T. Reichler (2012): Multi-decadal drought cycles in the Great Basin recorded by the Great Salt Lake: Modulation from a transition-phase teleconnection, J. Climate, 25 (5), 1711-1721, doi: 10.1175/2011JCLI4225.1

Staten, P. W., J. Rutz, T. Reichler, and J. Lu (2011): Breaking down the tropospheric circulation response by forcing, Clim. Dyn., DOI-10.1007/s00382-011-1267-y.

Pennell C. and T. Reichler (2011): On the Effective Number of Climate Models J. Climate, 24 (9), 2358-2367.

Ren | Chuang

1. J. May, J. Tonge, F. Fiuza, R. A. Fonseca, L.O. Silva, C. Ren, and W.B. Mori, ?Mechanism of generating fast electrons by an intense laser at a steep overdense interface,? Phys. Rev. E 84, 025401 (2011)

2. R. Yan, C. Ren, J. Li, A. Maximov, W. B. Mori, F. Tsung, and Z.-M. Sheng, ?Generating energetic electrons through staged acceleration in the two-plasmon-decay instability in inertial confinement fusion,? Phys. Rev. Lett. 108, 175002 (2012)

3. J. Park, J. C. Workman, E. G. Blackman, C. Ren, and R. Siller, ?Particle-in-cell simulations of particle energization from low Mach number fast mode shocks,? Phys. Plasmas 19, 062904 (2012)

Risbud | Sumedh

Present study, using NERSC resources, intends to computationally and theoretically buttress our experimental observations published in:

Mingxiang Luo, Francis Sweeney, Sumedh R. Risbud, German Drazer, and Joelle Frechette, Irreversibility and pinching in deterministic particle separation,

Appl. Phys. Lett. 99, 064102 (2011) ; doi:10.1063/1.3617425

Rodero | Ivan

Xin Qi, Fuyong Xing, Meghana Ghadge, Ivan Rodero, Moustafa Abdelbaky, Manish Parashar, Evita Sadimin, David J. Foran, Lin Yang,"Content-based image retrieval on imaged peripheral blood smear specimens using high performance computation," Data-and Compute-Intensive Clinical and Translational Imaging Applications workshop associated with International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI), Nice, France 2012.

Rogers | Barrett

`` The quench rule, Dimits shift, and eigenmode localization by small-scale zonal flows'' S. Kobayshi and B. N. Rogers, Phys. Plasmas 19, 012315 (2012); http://dx.doi.org/10.1063/1.3677355

``A Study of Asymmetric Reconnection Scaling in the LFM Code'', J. E. Ouellette, B. N. Rogers, and J. G. Lyon, in press, Geophys. Res. (2012)

``Turbulence and bias-induced flows in simple magnetized toroidal plasmas'', B. Li, B. N. Rogers, K. Gentle, A. Bahhatchargee, Physical Review E Vol. 83 (2011), DOI: 10.1103/PhysRevE.83.056406

``Gyrokinetic simulations of the tearing instability'', R. Numata, W. Dorland, G. Howes, N. Loureiro, B. Rogers, T. Tatsuno, Phys. Plasmas 18, 112106 (2011); http://dx.doi.org/10.1063/1.3659035

Rokhsar | Daniel

Paterson AH, Wendel JF, Gundlach H, Guo H, Jenkins J, Jin D, Llewellyn D, Showmaker KC, Shu S, Udall J, Yoo MJ, Byers R, Chen W, Doron-Faigenboim A, Duke MV, Gong L, Grimwood J, Grover C, Grupp K, Hu G, Lee TH, Li J, Lin L, Liu T, Marler BS, Page JT, Roberts AW, Romanel E, Sanders WS, Szadkowski E, Tan X, Tang H, Xu C, Wang J, Wang Z, Zhang D, Zhang L, Ashrafi H, Bedon F, Bowers JE, Brubaker CL, Chee PW, Das S, Gingle AR, Haigler CH, Harker D, Hoffmann LV, Hovav R, Jones DC, Lemke C, Mansoor S, ur Rahman M, Rainville LN, Rambani A, Reddy UK, Rong JK, Saranga Y, Scheffler BE, Scheffler JA, Stelly DM, Triplett BA, Van Deynze A, Vaslin MF, Waghmare VN, Walford SA, Wright RJ, Zaki EA, Zhang T, Dennis ES, Mayer KF, Peterson DG, Rokhsar DS, Wang X, Schmutz J. Repeated polyploidization of Gossypium genomes and the evolution of spinnable cotton fibres. Nature. 2012 Dec 20;492(7429):423-7. doi: 10.1038/nature11798. PubMed PMID: 23257886.

Simakov O, Marletaz F, Cho SJ, Edsinger-Gonzales E, Havlak P, Hellsten U, Kuo DH, Larsson T, Lv J, Arendt D, Savage R, Osoegawa K, de Jong P, Grimwood J, Chapman JA, Shapiro H, Aerts A, Otillar RP, Terry AY, Boore JL, Grigoriev IV, Lindberg DR, Seaver EC, Weisblat DA, Putnam NH, Rokhsar DS. Insights into bilaterian evolution from three spiralian genomes. Nature. 2013 Jan 24;493(7433):526-31. doi: 10.1038/nature11696. Epub 2012 Dec 19. PubMed PMID:

Rollett | Tony

"Three Dimensional Plastic Response in Polycrystalline Copper Via Near-Field High Energy X-ray Diffraction Microscopy", S.F. Li, J. Lind, C.M. Hefferan, R. Pokharel, U. Lienert, A.D. Rollett and R.M. Suter, Journal of Applied Crystallography, (2012) accepted for publication.

"Observation of Recovery and Recrystallization in High Purity Aluminum Measured with Forward Modeling Analysis of High Energy Diffraction Microscopy", C.M. Hefferan, S.F. Li, J. Lind, U. Lienert, A.D. Rollett and R.M. Suter, Acta Materialia, 60 4311-4318, DOI: 10.1016/j.actamat.2012.04.020 (2012).

U. Lienert, S.F. Li, C.M. Hefferan, J. Lind, R.M. Suter, C. Brandes, J.V. Bernier, M.J. Mills, M.P. Miller, C. Wejdemann, and W. Pantleon, ?High En- ergy Diffraction Microscopy at the Advanced Photon Source,? JOM Journal of the Minerals, Metals and Materials Society, Vol. 63, No. 7. (1 July 2011), pp. 70-77. doi:10.1007/s11837-011-0116-0 (invited paper).

Rollett | Tony

Junjie Guo, James R. Morris, Yungok Ihm, Cristian I. Contescu, Nidia C. Gallego, Gerd Duscher, Stephen J. Pennycook, and Matthew F. Chisholm, "Topological Defects: Origin of Nanopores and Enhanced Adsorption Performance in Nanoporous Carbon," to appear in Small. http://dx.doi.org/10.1002/smll.201200894

Y. Ihm, V. R. Cooper, L. J. Peng and J. R. Morris, "The influence of dispersion interactions on the hydrogen adsorption properties of expanded graphite," to appear in J. Phys.: C. (2012)

L.J. Peng and J. R. Morris, "Structure and hydrogen adsorption properties of low density nanoporous carbons from simulations," Carbon 50, 1394-1406 (2012).

F. Apostol and Y. Mishin: Interatomic potential for the Al-Cu system Physical Review B 83, 054116 (2011)

T. Frolov and Y. Mishin: Liquid nucleation at superheated grain boundaries, Physical Review Letters 106, 155702 (2011)

Z. T. Trautt and Y. Mishin: Grain boundary migration and grain rotation studied by molecular dynamics, Acta Materialia 60, 2407-2424 (2012)

T. Frolov and Y. Mishin: Thermodynamics of coherent interfaces under mechanical stresses. Part I. Theory, Physical Review B 85, 224106 (2012)

T. Frolov and Y. Mishin: Thermodynamics of coherent interfaces under mechanical stresses. Part II. Application to atomistic simulation of grain boundaries, Physical Review B 85, 224107 (2012)

A. Karma, Z. T. Trautt and Y. Mishin: Relationship between equilibrium fluctuations and shear-coupled motion of grain boundaries, Physical Review Letters 109, 095501 (2011)

Romps | David

K. Yeo and D.M. Romps, "Measurement of convective entrainment using Lagrangian particles," Journal of the Atmospheric Sciences, in press

D.M. Romps, "On the equivalence of two schemes for convective momentum transport," Journal of the Atmospheric Sciences, in press

D.M. Romps, "Numerical tests of the weak pressure gradient approximation," Journal of the Atmsopheric Sciences, vol. 69, no. 9, 2856-2856, 2012

D.M. Romps and Z. Kuang, ?A transilient matrix for moist convection,? Journal of the Atmospheric Sciences, vol. 68, no. 9, 2009?2025, 2011

Rosenzweig | James

B. Hidding, G. Pretzler, J.B. Rosenzweig, T. K?nigstein, D. Schiller, and D.L. Bruhwiler, "Ultracold Electron Bunch Generation via Plasma Photocathode Emission and Acceleration in a Beam-Driven Plasma Blowout," Phys. Rev. Lett. 108, 035001

Rossi | Angelo

Taekyung Kwon, Andrew L. Harris, Angelo R. Rossi, Thaddeus A. Bargiello, Albert Einstein College of Medicine and University of Medicine and Dentistry of New Jersey, Molecular Dynamics Simulations of the Cx26 Hemichannel: I. Evaluation of Structural Models with Brownian Dynamics, Journal of General Physiology, 138, 475-494 (2011)

Rubin | Edward

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106. Rhee MS et al. Complete Genome Sequence of a thermotolerant sporogenic lactic acid bacterium, Bacillus coagulans strain 36D1. Stand. Genomic Sci. 2011 5:3 doi:10.4056/sigs.2365342 Epub 2011 Dec 22

107. Rineau F et al. The ectomycorrhizal fungus Paxillus involutus converts organic matter in plant litter using a trimmed brown-rot mechanism involving Fenton chemistry. Environ Microbiol. 2012 Jun;14(6):1477-1487. doi: 10.1111/j.1462-2920.2012.02736.x. Epub 2012 Mar 30.

108. Roberts EW et al. Isolation and Characterization of the Prochlorococcus Carboxysome Reveals the Presence of the Novel Shell Protein CsoS1D. J Bacteriol. 2011 Dec 9. []

109. Schleheck D et al. Complete genome sequence of Parvibaculum lavamentivorans type strain (DS-1T). Stand. Genomic Sci. 2011 5:3 doi:10.4056/sigs.2215005 Epub 2011 Dec 22

110. Scholz MB et al. Next generation sequencing and bioinformatic bottlenecks: the current state of metagenomic data analysis. Curr Opin Biotechnol. 2012 Feb;23(1):9-15. Epub 2011 Dec 9.

111. Schuster A et al. A versatile toolkit for high throughput functional genomics with Trichoderma reesei. Biotechnol Biofuels. 2012 Jan 2;5(1):1. []

112. Sessitsch A et al. Functional characteristics of an endophyte community colonizing rice roots as revealed by metagenomic analysis. Mol Plant Microbe Interact. 2011 Oct 4. []

113. Sharma MK et al. A Genome-Wide Survey of Switchgrass Genome Structure and Organization. PLoS ONE. 2012 Apr 12; 7(4): e33892. doi:10.1371/journal.pone.0033892

114. Siddaramappa S et al. A comparative genomics perspective on the genetic content of the alkaliphilic haloarchaeon Natrialba magadii ATCC 43099T. BMC Genomics. 2012 May 4;13(1):165. []

115. Siddaramappa S et al. Complete genome sequence of Dehalogenimonas lykanthroporepellens type strain (BL-DC-9T) and comparison to “Dehalococcoides” strains. Stand. Genomic Sci. 2012 May 25;6(2):251-64. Epub 2012 May 15. doi:10.4056/sigs.2806097

116. Siddaramappa S et al. Horizontal gene transfer in Histophilus somni and its role in the evolution of pathogenic strain 2336, as determined by comparative genomic analyses. BMC Genomics. 2011 Nov 23;12(1):570. []

117. Siebers B et al. The Complete Genome Sequence of Thermoproteus tenax: A Physiologically Versatile Member of the Crenarchaeota. PLoS One. 2011;6(10):e24222. Epub 2011 Oct 7.

118. Slavov GT et al. Genome resequencing reveals multiscale geographic structure and extensive linkage disequilibrium in the forest tree Populus trichocarpa. New Phytol. 2012 Aug 3. doi: 10.1111/j.1469-8137.2012.04258.x. []

119. Srivastava A et al. A zinc finger family transcription factor AbVf19 is required for the induction of a gene subset important for virulence in Alternaria brassicicola. Mol Plant Microbe Interact. 2011 Dec 20. []

120. Suen G et al. Complete genome of the cellulolytic ruminal bacterium Ruminococcus albus 7. J Bacteriol. 2011 Oct;193(19):5574-5.

121. Suzuki H et al. Comparative genomics of the white-rot fungi, Phanerochaete carnosa and P. chrysosporium, to elucidate the genetic basis of the distinct wood types they colonize. BMC Genomics. 2012 Sep 2;13(1):444. []

122. Svenning MM et al. Genome sequence of the Arctic methanotroph Methylobacter tundripaludum SV96. J Bacteriol. 2011 Nov;193(22):6418-9. Epub 2011 Jul 1.

123. Swaminathan K et al.A framework genetic map for Miscanthus sinensis from RNAseq-based markers shows recent tetraploidy. BMC Genomics. 2012 Apr 24;13(1):142. []

124. Swingley WD et al. Coordinating environmental genomics and geochemistry reveals metabolic transitions in a hot spring ecosystem. PLoS One. 2012;7(6):e38108. Epub 2012 Jun 4.

125. Swithers KS et al. Genome sequence of Kosmotoga olearia strain TBF 19.5.1, a thermophilic bacterium with a wide growth temperature range, isolated from the Troll B oil platform in the North Sea. J Bacteriol. 2011 Oct;193(19):5566-7.

126. Swithers KS et al. Genome sequence of Thermotoga sp. strain RQ2, a hyperthermophilic bacterium isolated from a geothermally heated region of the seafloor near Ribeira Quente, the Azores. J Bacteriol. 2011 Oct;193(20):5869-70.

127. Tisserant E et al. The transcriptome of the arbuscular mycorrhizal fungus Glomus intraradices (DAOM 197198) reveals functional tradeoffs in an obligate symbiont. New Phytol. 2011 Nov 16. doi: 10.1111/j.1469-8137.2011.03948.x. []

129. van der Lelie D. The metagenome of an anaerobic microbial community decomposing poplar wood chips. PLoS One. 2012;7(5):e36740. Epub 2012 May 21.

130. van de Vossenberg J et al. The metagenome of the marine anammox bacterium 'Candidatus Scalindua profunda' illustrates the versatility of this globally important nitrogen cycle bacterium. Environ Microbiol. 2012 May 9. doi: 10.1111/j.1462- 2920.2012.02774.x. []

131. Wang L et al. Mapping N-Linked Glycosylation Sites in the Secretome and Whole Cells of Aspergillus niger Using Hydrazide Chemistry and Mass Spectrometry. J Proteome Res. 2012 Jan 1;11(1):143-56. Epub 2011 Dec 2.

132. Weissgerber T et al. Complete genome sequence of Allochromatium vinosum DSM 180T. Stand. Genomic Sci. 2011 5:3 doi:10.4056/sigs.2335270 Epub 2011 Dec 22

133. Wilson A et al. The essential role of the N-terminal domain of the orange carotenoid protein in cyanobacterial photoprotection: importance of a positive charge for phycobilisome binding. Plant Cell. 2012 May;24(5):1972-83. Epub 2012 May 25.

134. Worden AZ et al. Global distribution of a wild alga revealed by targeted metagenomics. Curr Biol. 2012 September 11;22(17):R675-7. doi:10.1016/j.cub.2012.07.054

135. Woyke T et al. Decontamination of MDA Reagents for Single Cell Whole Genome Amplification. PLoS One. 2011;6(10):e26161. Epub 2011 Oct 20.

136. Zeytun A et al. Complete Genome Sequence of Francisella philomiragia ATCC 25017. J Bacteriol. 2012 Jun;194(12):3266.

137. Zhang X. Improving genome assemblies by sequencing PCR products with PacBio. Biotechniques. 2012 Jul;53(1):61-2.

128. Vandera E et al. Heterologousexpression and characterization of two 1-hydroxy- 2-naphthoic acid dioxygenases from Arthrobacter phenanthrenivorans. Appl Environ Microbiol. 2011 Nov 18. []

138. Zhaxybayeva O et al. Genome sequence of the mesophilic Thermotogales bacterium Mesotoga prima MesG1.Ag.4.2 reveals the largest Thermotogales genome to date. Genome Biol Evol. 2012 Jul 12. []

Rubin | Yoram

Chen, X., H. Murakami, M. S. Hahn, G. E. Hammond, M. L. Rockhold, J. M. Zachara, and Y. Rubin (2012), Three dimensional Bayesian geostatistical aquifer characterization at the Hanford 300 Area using tracer test data, Water Resour. Res., 38, W06501, doi: 10.1029/2011WR010675

Yang, Y., M. Over, and Y. Rubin (2012), Strategic placement of localization devices (such as pilot points and anchors) in inverse modeling schemes, Water Resour. Res., 28, W08519, doi: 10.1029/2012WR011864

Nowak, W., Y. Rubin, and F. P. J. de Barros (2012), A hypothesis-driven approach to optimize field campaigns, Water Resour. Res., 48, W06509, doi:

Ryne | Robert

J. Qiang, C. Mitchell, R. D. Ryne, "A fast high-order method to calculate wakefields in an electron beam," Nuclear Instruments & Methods in Physics Research A 682, p. 49 (2012).

D. Ratner, G. Stupakov, "Observation of Shot Noise Suppression at Optical Wavelengths in a Relativistic Electron Beam," Phys. Rev. Lett. 109 034801, (2012)

B. E. Carlsten et al., "New X-ray free-electron laser architecture for generating high fluxes of longitudinally coherent 50  keV photons," Journal of Modern Optics, Vol. 58, No. 16, 20 Sept 2011.

Sai | Na

N. Sai, R. Gearba, J.R. Tritsch, W.L. Chan, A. Dolocan, J. R. Chelikowsky, K. Leung and X.-Y. Zhu, "Understanding the Interface Dipole of Copper Phthalocyanine (CuPc)/C60: Theory and Experiment," J. Phys. Chem. Lett. 3, 2173 (2012)

Sakidja | Ridwan

1. R. Sakidja, P. Calhoun and J.H. Perepezko, ?Synthesis, Thermodynamic Stability and Diffusion Mechanism of Al5Fe2-Based Coatings?, accepted for publication in Oxidation of Metals (2012).

2. O.J. Lu-Steffes, R. Sakidja, J. Bero, J.H. Perepezko, ?Multicomponent Coating for Enhanced Oxidation Resistance of Tungsten?, http://dx.doi.org/10.1016/j.surfcoat.2012.08.011, accepted for publication in Surface and Coatings Technology (2012).

3. P. A. Williams, R. Sakidja, J. H. Perepezko, P. Ritt. ?Oxidation of ZrB2?SiC ultra-high temperature composites over a wide range of SiC content., http://dx.doi.org/10.1016/j.jeurceramsoc.2012.05.021,

J. European Ceram. Soc. (2012), vol. 32[14], p. 3875-3883.

4. P. Ritt, R. Sakidja, J. H. Perepezko, ?Mo?Si?B based coating for oxidation protection of SiC?C composites?, http://dx.doi.org/10.1016/j.surfcoat.2012.04.016, Surface and Coatings Technology (2012), vol. 206 [19-20], p. 4166?4172.

5. J. H. Perepezko, J. Bero, R. Sakidja, I. G. Talmy and J. Zaykoski, ?Oxidation resistant coatings for refractory metal cermets?, http://dx.doi.org/10.1016/j.surfcoat.2012.01.026, Surface and Coatings Technology, (2012), vol. 206 [19-20], p. 3816?3822.

Salahuddin | Sayeef

[1] J. T. Heron, M. Trassin, K. Ashraf, M. Gajek, Q. He, S. Y. Yang, D. E. Nikonov, Y. Chu, S. Salahuddin, and R. Ramesh, "Electric-Field-Induced Magnetization Reversal in a Ferromagnet-Multiferroic Heterostructure," Phys. Rev. Lett., vol. 107, pp. 217202, Nov. 2011.

[2] Khalid Ashraf and Sayeef Salahuddin, Phase field model of domain dynamics in micron scale, ultrathin ferroelectric films: Application for multiferroic bismuth ferrite, Journal of Applied Physics (accepted), 2012

Sangha | Amandeep

1. Radical Coupling Reactions in Lignin Synthesis: A Density Functional Theory Amandeep K. Sangha, Jerry M. Parks, Robert F. Standaert, Angela Ziebell, Mark Davis, and Jeremy C. Smith. J. Phys. Chem. B. 2012, 116(16), 4760-4768.

2. Down-regulation of the caffeic acid O-methyltransferase gene in switchgrass reveals a novel monolignol analog Timothy J Tschaplinski, Robert F Standaert, Nancy L Engle, Madhavi Z Martin, Amandeep K Sangha, Jerry M Parks, Jeremy C Smith, Reichel Samuel, Yunqiao Pu, Arthur J Ragauskas, Choo Y Hamilton, Chunxiang Fu, Zeng-Yu Wang, Brian H Davison, Richard A Dixon and Jonathan R Mielenz. Biotechnology for Biofuels, 2012, 5:71

Savage | Martin

1. Hyperon-Nucleon Interactions and the Composition of Dense Nuclear Matter from Quantum S Beane et al. [NPLQCD collaboration] To appear in Physical Review Letters, arXiv:1204.3606

2. The Deuteron and Exotic Two-Body Bound States from Lattice QCD.

S. R Beane et al. [NPLQCD collaboration] Phys.Rev. D85 (2012) 054511

3. The I=2 pipi S-wave Scattering Phase Shift from Lattice QCD. S R. Beane et al [NPLQCD collaboration] Phys.Rev. D85 (2012) 034505

4. Lattice QCD at non-zero isospin chemical potential. W Detmold, K. Orginos, Z. Shi to appear in Physical Review D, arXiv:1205.4224

5. Restoration of Rotational Symmetry in the Continuum Limit of Lattice Field Theories. Z Davoudi, M J Savage Phys.Rev. D86 (2012) 054505

6. Nuclear Physics from Lattice QCD. M J Savage Prog.Part.Nucl.Phys. 67 (2012) 140-152

7. Improving the Volume Dependence of Two-Body Binding Energies Calculated with Lattice QCD. Z Davoudi, M J Savage Phys.Rev. D84 (2011) 114502

8. S-wave scattering of strangeness -3 baryons. M. I. Buchoff, T. C. Luu, J. Wasem Phys.Rev. D85 (2012) 094511

9. Binding two baryons in Lattice QCD. A Parreno Nucl.Phys. A881 (2012) 14

Saye | Robert

R. Saye, J. Sethian, "The Voronoi Implicit Interface Method for computing multiphase physics", PNAS, 2011

R. Saye, J. Sethian, "Analysis and applications of the Voronoi Implicit Interface Method", JCP, 2012

Saykally | Richard

1. A. H. England, A. M. Duffin, C. P. Schwartz, J. S. Uejio, D. Prendergast, and R. J. Saykally "On the Hydration and Hydrolysis of Carbon Dioxide," Chem. Phys. Letters 514, 187-195 (2011). Cover Article.

Schaefer | Henry

P. N. Ascik, R, Rugango, A. C. Simmonett, K. R. Compaan and H. F. Schaefer, "The Beryllium Pentamer: Trailing an Uneven Sequence of Dissociation Energies", Chem. Phys. Phys. Chem., 13, 1255 (2011).

J. Agarwal, J. M. Turney and H. F. Schaefer. "Reaction Energetics for the Abstraction Process C2H3 + H2 C2H4 + H", J. Phys. Chem. Lett., 2, 2587 (2011).

D. S. Hollman and H. F. Schaefer, "In Search of the Next Holy Grail of Polyoxide Chemistry: Explicitly Correlated Ab Initio Full Quartic Force Fields for HOOH, HOOOH, HOOOOH, and their Isotopologues", J. Chem. Phys., 136, 084302 (2012).

T. Lu, Q. Hao, J. J. Wilke, Y. Yamaguchi, D.-C. Fang and H. F. Schaefer, "Silylidene (SiCH2) and its Isomers: Anharmonic Rovibrational Analyses for Silylidene, Silaacetylene, and Silavinylidene", J. Mol. Struct., 1009, 103 (2012).

Q. Wu, Q. Hao, J. J. Wilke, A. C. Simmonett, Y. Yamaguchi, Q.-S. Li, D.-C. Fang and H. F. Schaefer, "Anharmonic Vibrational Analyses for the 1-Silacyclopropenylidene Molecule and its Three Isomers", Mol. Phys., 110, 783 (2012).

Schiavilla | Rocco

1. L.E. Marcucci, A. Kievsky, S. Rosati, R. Schiavilla, and M. Viviani, "Chiral Effective Field Theory Predictions for Muon Capture on Deuteron and 3He", Phys. Rev. Lett. 108, 052502 (2012).

2. G. Shen, L.E. Marcucci, J. Carlson, S. Gandolfi, and R. Schiavilla, "Inclusive Neutrino Scattering off Deuteron from Threshold to GeV Energies", Phys. Rev. C in press (Editor's choice)

Schrier | Joshua

J. H. Olshansky*, T. T. Tran, K. J. Hernandez, M. Zeller, P. S. Halasyamani, J. Schrier, and A. J. Norquist, "Role of Hydrogen-Bonding in the Formation of Polar Achiral and Nonpolar Chiral Vanadium Selenite Frameworks" Inorg. Chem. (2012, in press: doi:10.1021/ic3015496)

J. Schrier, "Carbon Dioxide Separation with a Two-Dimensional Polymer Membrane" ACS Appl. Mater. Interfaces 4, 3745-3752 (2012).

A. W. Hauser, J. Schrier, P. Schwerdtfeger, "Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation" J. Phys. Chem. C 116, 10819-10827 (2012).

M. D. Smith*, S. M. Blau*, K. B. Chang*, T. T. Tran, M. Zeller, P. S. Halasyamani, J. Schrier, A. J. Norquist, "Inducing polarity in [VO3]nn- chain compounds using asymmetric hydrogen-bonding networks", J. Solid State Chem. 195, 86-93 (2012).

J. Schrier, J. McClain*, "Thermally-driven isotope separation across nanoporous graphene", Chem. Phys. Lett. 521, 118-124 (2012).

Selloni | Annabella

1. Chen, J. & Selloni, A. Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study. Physical Review B 85, 85306 (2012)

2. Chen, J. & Selloni, A. Water Adsorption and Oxidation at the Co3O4 (110) Surface. The Journal of Physical Chemistry Letters 2808?2814 (2012)

3. Aschauer, U. & Selloni, A. Hydrogen interaction with the anatase TiO2(101) surface. Physical Chemistry Chemical Physics (2012)

Selloni | Annabella

P. H.-L. Sit, F. Zipoli, J. Chen, R. Car, M. H. Cohen, and A. Selloni, "Oxidation state changes and electron flow in enzymatic- and electro-catalysis through Wannier-function analysis", Chem. Eur. J. 17, 12136 (2011).

P. H.-L. Sit, R. Car, M. H. Cohen, and A. Selloni, "Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations", Inorg. Chem. 50, 10259 (2011).

P. H.-L. Sit, M. H. Cohen, and A. Selloni, "Interaction of oxygen and water with the (100) surface of pyrite: Mechanism of sulfur oxidation", J. Phys. Chem. Lett. 3, 2490 (2012).

Sembroski | Glenn

VERITAS Observations of the Nova in V407, Cygni E. Aliu et al., ApJ 754, 77

Constraints on Cosmic Rays, Magnetic Fields, and Dark Matter from Gamma-Ray Observations of the Coma Cluster of Galaxies with VERITAS and Fermi T. Arlen et al., ApJ 757, 123 (2012)

VERITAS Deep Observations of the Dwarf Spheroidal Galaxy Segue 1, E. Aliu et al., Phys. Rev. D 85 (2012), 062001.

Sengupta | Pinaki

1. B. G. Ueland. et.al., "Controllable chirality-induced geometrical Hall effect in a frustrated highly- correlated metal", Nat. Commun. 3, 1067 (2012)

2. Y. Kato, et.al., "Orbital disorder induced by charge fluctuations in vanadium spinels", Phys. Rev. Lett. 108, 247215 (2012)

3. M. M. Altranawleh, et.al., "A cascade of magnetic field induced spin transitions in LaCoO3", Phys. Rev. Lett. 109, 037201 (2012).

4. G.W. Chern, and C.D. Batista, "Spin Superstructure and Noncoplanar Ordering in Metallic Pyrochlore Magnets with Degenerate Orbitals", Phys. Rev. Lett. 107, 186403 (2011).

Shalf | John

* H. Shan, B. Austin, N. J. Wright, E. Strohmaier, J. Shalf, and K. Yelick. 'Accelerating Applications at Scale Using One-Sided Communication'. PGAS Conference, Santa Barbera. (2012).

Shams | Hengameh

Jamali Y, Jamali T, Mofrad MRK. An Agent Based Model of Integrin Clustering: Exploring the Role of Ligand Clustering, Integrin Homo-Oligomerization, Integrin-Ligand Affinity, Membrane Crowdedness and Ligand Mobility. Journal of Computational Physics, In Press.

Shams H, Golji J, Mofrad MRK. Molecular Trajectory of Alpha-Actinin Activation. Biophysical Journal, In Press.

Holt BD, Shams H, Horst TA, Basu S, Rape DA, Wang Y-L, Rohde GK, Mofrad MRK, Islam MF and Dahl KN. Altered Cell Mechanics from the Inside: Dispersed Single Wall Carbon Nanotubes Integrate with and Restructure Actin. Journal of Functional Biomaterials, May 2012, 3: 398-417.

Shams | Hengameh

Golji J, Wendorff TJ, Mofrad MRK. Phosphorylation Primes Vinculin for Activation. Biophysical Journal, May 2012, 102:2022-2030.

Golji J, Lam J, Mofrad MRK. Vinculin Activation Is Necessary for Complete Talin Binding. Biophysical Journal Volume 100((2):332-40

Golji J, Mofrad MRK. A Molecular Dynamics Investigation of Vinculin Activation. Biophysical Journal Volume 99(3) August 2010

Shang | Shunli

S. L. Shang, D. E. Kim, C. L. Zacherl, Y. Wang, Y. Du, and Z. K. Liu, "Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from first-principles calculations", J. Appl. Phys. 112 (2012)

M. Mantina, Y. Wang, R. Arroyave, S. L. Shang, L. Q. Chen, and Z. K. Liu, "First-principles approach to transition states of diffusion", J. Phys.: Condens. Matter 24 (2012) 305402.

Y. Wang, H. Z. Fang, C. Zacherl, Z. G. Mei, S. L. Shang, L. Q. Chen, and Z. K. Liu, "First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3", Surf. Sci. 606 (2012) 1422-1425.

Y. Wang, S. L. Shang, Z. K. Liu, & L. Q. Chen, "Mixed-space approach for calculation of vibration-induced dipole-dipole interactions", Phys. Rev. B 85 (2012) 224303.

H. Z. Fang, Y. Wang, S. L. Shang, P. D. Jablonski, and Z. K. Liu, "First- principles calculations of interfacial and segregation energies in Cr2O3", J. Phys.: Condens. Matter 24 (2012) 225001.

S. L. Shang, W. Y. Wang, Y. Wang, Y. Du, J. X. Zhang, A. D. Patel, and Z. K. Liu, "Temperature-dependent ideal strength and stacking fault energy of fcc Ni: A first-principles study of shear deformation", J. Phys.: Condens. Matter 24 (2012) 155402.

S. L. Shang, Y. Wang, Z. G. Mei, X. D. Hui, and Z. K. Liu, "Lattice dynamics, thermodynamics, and bonding strength of lithium-ion battery materials LiMPO4 (M = Mn, Fe, Co, and Ni): A comparative first-principles study", J. Mater. Chem. 22 (2012) 1142-1149.

H. Zhang, S. L. Shang, Y. Wang, L. Q. Chen, and Z. K. Liu, "Thermodynamic properties of Laves phase in the Mg-Al-Ca system at finite temperature from first-principles", Intermetallics 22 (2012) 17-23.

Y. Wang, C. L. Zacherl, S. L. Shang, L. Q. Chen, and Zi-Kui Liu, "Phonon dispersions in random alloys: A formulism based on SQS force constants", J. Phys.: Condens. Mater 23 (2011) 485403.

Shay | Michael

Shay, M. A., J. F. Drake, J. P. Eastwood, and T. D. Phan, Super-Alfvenic propagation of substorm reconnection signatures and Poynting flux,, Physics Review Letters, Vol. 107, 065001, 2011.

Parashar, T. N., S. Servidio, M. A. Shay, B. Breech, and W. H. Matthaeus, Effect of driving frequency on excitation of turbulence in a kinetic plasma, Physics of Plasmas, Vol. 18, 092302, 2011.

Wu, P., and M. A. Shay, Magnetotail dipolarization front and associated ion reflection: particle-in-cell simulations, Geophysical Research Letters, Vol. 39, L08107, 2012.

Shields | George

Crist?bal P?rez, Matt T. Muckle, Daniel P. Zaleski, Nathan A. Seifert, Berhane Temelso, George C. Shields, Zbigniew Kisiel, and Brooks H. Pate. ?Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy? . Science. 336, 897-901 (2012)

Devon E. Husar,* Berhane Temelso, Alexa L. Ashworth* and George C. Shields. ?Hydration of the Bisulfate Ion: Atmospheric Implications? J. Phys. Chem. A. 116, 5151-5163. (2012) (DOI: 10.1021/jp300717j)

Siefert | Christopher

J. Gaidamour, J. Hu, C. Siefert and R. Tuminaro. Design considerations for a flexible multigrid preconditioning library. Scientific Programming, Volume 20, Number 2, 2012.

Sim | Alex

?Experiences with 100Gbps Network Applications?, by M. Balman, et al, the Fifth International Workshop on Data Intensive Distributed Computing (DIDC 2012), 2012.

Sinclair | Donald

1) Thermodynamics of lattice QCD with 3 flavours of colour-sextet quarks By J.B. Kogut, D.K. Sinclair. arXiv:1111.3353 [hep-lat]. Phys.Rev. D85 (2012) 054505.

2) What happens to the Upsilon and eta_b in the quark-gluon plasma? Bottomonium spectral functions from lattice QCD By G. Aarts, C. Allton, S. Kim, M.P. Lombardo, M.B. Oktay, S.M. Ryan, D.K. Sinclair, J.I. Skullerud. arXiv:1109.4496 [hep-lat]. JHEP 1111 (2011) 103.

3) Thermodynamics of lattice QCD with 2 sextet quarks on $N_t$=8 lattices By J.B. Kogut, D.K. Sinclair. arXiv:1105.3749 [hep-lat]. Phys.Rev. D84 (2011) 074504.

4) Magnetic monopole plasma phase in (2+1)d compact quantum electrodynamics with fermionic matter By Wesley Armour, Simon Hands, John B. Kogut, Biagio Lucini, Costas Strouthos, Pavlos Vranas. arXiv:1105.3120 [hep-lat]. Phys.Rev. D84 (2011) 014502.

5) Bottomonium above deconfinement in lattice nonrelativistic QCD By G. Aarts, S. Kim, M.P. Lombardo, M.B. Oktay, S.M. Ryan, D.K. Sinclair, J.-I. Skullerud. arXiv:1010.3725 [hep-lat]. Phys.Rev.Lett. 106 (2011) 061602.

Smit | Berend

J. Kim, J. Rodgers, M. Athenes, B. Smit ? ?Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?? ? Journal of Chemical Theory and Computation, vol.10, 3208, 2011.

J. Kim, R.L. Martin, O. Ruebel, M. Haranczyk, B. Smit ? ?High-throughput Characterization of Porous Materials Using Graphics Processing Units? ? Journal of Chemical Theory and Computation, vol.8, 1684, 2012.

L.-C. Lin, A. Berger, R.L. Martin, J. Kim (co-first author), J. Swisher, K. Jariwala, C. Rycroft, A. Brown, M. Deem, M. Haranczyk, B. Smit ? ?In Silico Screening of Carbon Capture Materials? ? Nature Materials, vol. 11, 633, 2012.

A. Dzubak, L.-C. Lin, J. Kim, J. Swisher, R. Poloni, S. Maximoff, B. Smit, L. Gagliardi, ?Ab initio Carbon Capture in Open-Site Metal Organic Frameworks? ? Nature Chemistry, doi:10.1038/nchem.1432, 2012.

J. Kim, B. Smit ? ?Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials? ? Journal of Chemical Theory and Computation, vol.8, 2336, 2012.

J. Kim, L.-C. Lin, R.L. Martin, J. Swisher, M. Haranczyk, B. Smit ? ?Large Scale Computational Screening of Zeolites for Ethane/Ethene Separation?, Langmuir, vol.28, 11914, 2012.

R. Poloni, B. Smit and J. B. Neaton, "Ligand-Assisted Enhancement of CO2 Capture in Metal−Organic Frameworks" by J. Am. Chem. Soc. 134,

6714-6719 (2012)

R. Poloni, B. Smit and J. B. Neaton, "CO2 Capture by Metal?Organic Frameworks with van der Waals Density

Functionals" J. Phys. Chem. 116, pp

4957?4964 (2012)

Smith | Jeremy

1. Amandeep K. Sangha, Jerry M. Parks,Robert F. Standaert, Angela Ziebell,Mark Davis and Jeremy C. Smith, J. Phys. Chem B, 2012, 116, 4760-4768. "Radical Coupling Reactions in Lignin Synthesis: A Density Functional Theory Study"

2. Z. Yi, Y. Miao, J. Baudry, N. Jain, JC. Smith, (2012) J. Phys. Chem. B 116 (16) 5028-5036 "Derivation of mean-square displacements for protein dynamics from elastic incoherent neutron scattering"

3. B. Lindner and J.C. Smith, 2012, "Sassena ? X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers", Comp. Phys. Comm., Volume 183, Issue 7, Pages 1491?1501, http://dx.doi.org/10.1016/j.cpc.2012.02.010

4. Guo H, Riccardi D, Parks JM, Gu B, Liang L and Smith JC. Ligand Binding to Hg2+ in Aqueous Solution Calculated Using a Variational Cluster-Continuum Model. submitted

5. GhattyVenkataKrishna P, Alekozai E, Beckham G, Crowley M, Uberbacher E*, and Cheng X*. Initial recognition of a cellodextrin chain in the cellulose-binding tunnel may affect cellobiohydrolase directional specificity. Submitted.

6. Alekozai E, Uberbacher E, Crowley M, Smith J and Cheng X*. Binding of cellulase carbohydrate binding module to crystalline cellulose surface. In preparation

Smoot | George

J.L. Christiansen and A. Siver, Am. J. Phys., Vol. 80, No. 5, May 2012

Snurr | Randall

P.J. Ryan, I.A. Konstantinov, R.Q. Snurr, L.J. Broadbelt, "DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks," J. Catal., 286, 95-102 (2012).

X.Y. Bao, C.-Y. Sung, R.Q. Snurr, L.J. Broadbelt, "The rate-determining step in the NOx reduction mechanism on BaY zeolites and the importance of long-range lattice effects," ACS Catalysis, 2, 350-359 (2012).

D. Yuan, R.B. Getman, Z. Wei, R.Q. Snurr, H-.C. Zhou, "Stepwise adsorption in a mesoporous metal-organic framework: Experimental and computational analysis," Chem. Commun., 48, 3297-3299 (2012).

Fairen-Jimenez, D.; Colon, Y. J.; Farha, O. K.; Bae, Y.-S.; Hupp, J. T.; Snurr, R. Q., Understanding excess uptake maxima for hydrogen adsorption isotherms in frameworks with rht topology. Chemical Communications, in press.

Sosonkina | Masha

1. Herath, C., F. Liu, S. Marru, L. Gunathilake, M. Sosonkins, J. P. Vary, P. Maris, and M. Pierce, Web Service and Workflow Abstractions to Large Scale Nuclear Physics Calculations : Proceedings of ICWS 2012, Jun 2012.

2. A. Srinivasa, M. Sosonkina, P. Maris, and J.P. Vary, Efficient shared-array accesses in ab initio nuclear structure calculations on multicore architectures, Procedia CS, 9 (2012) pages 256--265.

3. A. Srinivasa and M. Sosonkina, Nonuniform memory affinity strategy in multithreaded sparse matrix computations, High Performance Computing Symp. (HPC 2012), Orflando, FL, March 2012.

Sovinec | Carl

P. Zhu, C. C. Hegna, and C. R. Sovinec, "Stabilizing Effects of Edge Current Density on Pedestal Instabilities," Physics of Plasmas 19, 032503 (2012).

J. R. King, C. R. Sovinec, and V. V. Mirnov, "First-Order Finite-Larmor-Radius Modeling of Tearing and Relaxation in a Plasma Pinch," Physics of Plasmas 19, 055905 (2012).

J. B. O'Bryan, C. R. Sovinec, and T. M Bird, "Simulation of Current-Filament Relaxation in the Pegasus ST," Physics of Plasmas 19, 080701 (2012).

M. G. Schlutt, C. C. Hegna, C. R. Sovinec, J. D. Hebert, and S. F. Knowlton, "Numerical Simulation of Current Evolution in the Compact Toroidal Hybrid," accepted for publication in Nuclear Fusion.

E. B. Hooper, R. H. Bulmer, B. I. Cohen, D. N. Hill, C. T. Holcomb, B. Hudson, H. S. McLean, L. D. Pearlstein, C. A. Romera-Talamas, C. R. Sovinec, B. W. Stallard, R. D. Wood, and S. Woodruff, "Sustained Spheromak Physics Experiment (SSPX): Design and Physics Results," accepted for publication in Plasma Physics and Controlled Fusion.

Spentzouris | Panagiotis

? M. Chen, E. Esarey, C.B. Schroeder, C.G.R. Geddes and W.P. Leemans, ?Theory of ionization-induced trapping in laser-plasma accelerators?, Phys. of Plasmas, 19, 033101 (2012).

? Haberberger, D., Tochitsky, S., Fiuza, F., Gong, C., Fonseca, R.A., Silva, L.O., Mori, W.B., Joshi, C., ?Collisionless shocks in laser-produced plasma generate monoenergetic high-energy proton beams,? Nature Physics, Vol. 8, No. 1, pp. 95-99 (January 2012).

Spera | Frank

G. Ben Martin, M. Ghiorso and F. Spera (2012), Transport properties and equation of state of 1-bar eutectic melt in the system CaAl2Si2O8-CaMgSi2O6 by molecular dynamics simulation, American Mineralogist, Vol. 97, p.1155-1164.

Spera, F.J., 2011, BOOK REVIEW, DIFFUSION IN MINERALS AND MELTS, Youxue Zhang and Daniele J. Cherniak, Editors. (2010) Reviews in Mineralogy and Geochemistry, vol. 72, 1038 pages. ISBN: 978-0- 939950-86-7. American Mineralogist, 96, p.1422

F. Spera, M. Ghiorso and D. Nevins (2011), Structure, thermodynamic and transport properties of liquid MgSiO3: Comparison of molecular models and laboratory results, GCA Vol. 75, p.1272-1296

Spong | Don

D. A. Spong, E. M. Bass, W. Deng, W. W. Heidbrink, Z. Lin, B. Tobias, M. A. Van Zeeland, M. E. Austin, C. W. Domier, N. C. Luhmann, Jr., "Verification and validation of linear gyrokinetic simulation of Alfven eigenmodes in the DIII-D tokamak," Phys. Plasmas Vol. 19 (2012)

D. A. Spong, "Three-dimensional effects on energetic particle confinement and stability," Phys. of Plasmas 18, 056109 (2011)

M.A. Van Zeeland, N.N. Gorelenkov, W.W. Heidbrink, G.J. Kramer, D.A. Spong, M.E. Austin, R.K. Fisher, M. Garcia Munoz, M. Gorelenkova, N. Luhmann, M. Murakami, R. Nazikian, D.C. Pace, J.M. Park, B.J. Tobias and R.B. White, "Alfven eigenmode stability and fast ion loss in DIII-D and ITER reversed magnetic shear plasmas," Nuclear Fusion Vol. 52 (2012) 094023.

Fast-Particle-Driven Alfvenic Modes in a Reversed Field Pinch, J. J. Koliner, C. B. Forest, J. S. Sarff, J. K. Anderson, D. Liu, M. D. Nornberg, J. Waksman, L. Lin, D. L. Brower, W. X. Ding, D. A. Spong, Physical Review Letters 109, 115003 (2012).

Magnetic configuration effects on TAE-induced losses and a comparison with the orbit-following model in the Large Helical Device, Ogawa, K.; Isobe, M.; Toi, K.; Spong, D.A.; Osakabe, M., Nuclear Fusion, 52, 094013 (2012).

Alfv?n eigenmode stability and fast ion loss in DIII-D and ITER reversed magnetic shear plasmas, M.A. Van Zeeland, N.N. Gorelenkov, W.W. Heidbrink, G.J. Kramer, D.A. Spong, M.E. Austin, R.K. Fisher, M. Garćıa Mu?oz, M. Gorelenkova, N. Luhmann, M. Murakami, R. Nazikian, D.C. Pace, J.M. Park, B.J. Tobias and R.B. White, Nuclear Fusion 52 094023 (2012).

Magnetic configuration effects on fast ion losses induced by fast ion driven toroidal Alfven eigenmodes in the large helical device, Ogawa, K. ; Isobe, M.; Toi, K.; Watanabe, F.; Spong, D.A.; Shimizu, A.; Osakabe, M.; Darrow, D.S.; Ohdachi, S.; Sakakibara, S., Plasma Science and Technology, Vol. 14 (April, 2012) 269.

Schaffer, M.J. ; Snipes, J.A.; Gohil, P.; de Vries, P.; Evans, T.E.; Fenstermacher, M.E.; Gao, X.; Garofalo, A.M.; Gates, D.A.; Greenfield, C.M.; Heidbrink, W.W.; Kramer, G.J.; La Haye, R.J.; Liu, S.; Loarte, A.; Nave, M.F.F.; Osborne, T.H.; Oyama, N.; Park, J.-K.; Ramasubramanian, N.;

Reimerdes, H.; Saibene, G.; Salmi, A.; Shinohara, K.; Spong, D.A.; Solomon, W.M.; Tala, T.; Zhu, Y.B.; Boedo, J.A.; Chuyanov, V.; Doyle, E.J.; Jakubowski, M.; Jhang, H.; Nazikian, R.M.; Pustovitov, V.D.; Schmitz, O.; Srinivasan, R.; Taylor, T.S.; Wade, M.R.; You, K.-I.; Zeng, L., "ITER test blanket module error field simulation experiments at DIII-D," Nuclear Fusion, v 51, n 10, p 103028, Oct.

Kramer, G.J. (Princeton Plasma Phys. Lab., Princeton, NJ, United States); Budny, B.V.; Ellis, R.; Gorelenkova, M.; Heidbrink, W.W.; Kurki-Suonio, T.; Nazikian, R.; Salmi, A.; Schaffer, M.J.; Shinohara, K.; Snipes, J.A.; Spong, D.A.; Koskela, T.; Van Zeeland, M.A.; "Fast-ion effects during test blanket module simulation experiments in DIII-D," Nuclear Fusion, v 51, n 10, p 103029, Oct. 2011.

Stetcu | Ionel

I. Stetcu, A. Bulgac, P. Magierski, and K.J. Roche, Isovector giant dipole resonance from the 3D time- dependent density functional theory for superfluid nuclei, Phys. Rev. C \textbf{84}, 051309(R) (2011)

Stevens | Mark

S. Cheng, A. Aggarwal and Mark J. Stevens, ``Self-assembly of artificial microtubules,'' Soft Matter vol 8, p. 5666 (2012).

Stevens | Mark

A. K. Tucker and Mark J. Stevens, ``Study of the polymer length dependence of the single chain transition temperature in syndiotactic poly-(N-isopropylacrylamide) oligomers in water,'' Macromolecules vol. 45, p. 6697 (2012).

Stocks | G. Malcolm

M. Bajdich, P. R. C. Kent, J. Kim, F. A. Reboredo, "Simple impurity embedded in a spherical jellium: Approximations of density functional theory compared to quantum Monte Carlo benchmarks", Phys. Rev. B 84, 075131 (2011).

Hua Chen, Wenguang Zhu, Di Xiao, and Zhenyu Zhang, "CO Oxidation Facilitated by Robust Surface States on Au-Covered Topological Insulators", Phys. Rev. Lett. 107, 056804 (2011). Accompanying highlight: "Topological Catalysis" in APS's online journal Physics.

Guangfen Wu, Wenguang Zhu, Jinlan Wang,and Zhenyu Zhang, "Drastically enhanced H2 flux through asymmetric quantum Pd films", Phys. Rev. B 85, 235451 (2012).

Wenguang Zhu, Hua Chen, Kirk Bevan, and Zhenyu Zhang, "Formation of Graphene p-n Supperlattices on Pb Quantum Wedged Islands", ACS Nano 5, 3707 (2011).

Hua Chen, Wenguang Zhu, and Zhenyu Zhang, "Contrasting Behavior of Carbon Nucleation in the Initial Stages of Graphene Epitaxial Growth on Stepped Metal Surfaces", Phys. Rev. Lett. 104, 186101 (2010).

Robert Van Wesep, Hua Chen, Wenguang Zhu, and Zhenyu Zhang, "Stable Carbon Nanoarches in the Initial Stages of Epitaxial Growth of Graphene on Cu(111)", J. of Chem. Phys. 134, 171105 (2011).

Striolo | Alberto

R.K. Kalluri, D. Konatham, A. Striolo, Aqueous NaCl Solutions within Charged Carbon-Slit Pores: Partition Coefficients and Density Distributions from Molecular Dynamics Simulations, Journal of Physical Chemistry C 115 (2011) 13786-13795. Impact Factor (2010): 4.520.

A. Striolo, From Interfacial Water to Macroscopic Observables: A Review, Adsorption Science and Technology 29 (2011) 211-258. Invited article. Also featured on the cover page. Impact Factor (2010):

M. Suttipong, N.R. Tummala, B. Kitiyanan, A. Striolo, Role of Surfactant Molecular Structure on Self Assembly: Aqueous SDBS On Carbon Nanotubes, Journal of Physical Chemistry C 115 (2011) 17286- 17296. Also featured in the cover art of J. Phys. Chem. C, issue # 35, September 8th, 2011. Impact Factor (2010): 4.520.

T.A. Ho, D.V. Papavassiliou, L.L. Lee, A. Striolo, Water Can Slip on a Hydrophilic Surface, Proceedings of the National Academy of Sciences of the United States of America 108 (2011) 16170-16175. Impact Factor (2010): 9.771.

T. Ho, D. Argyris, D.R. Cole, A. Striolo, Aqueous NaCl and CsCl Solutions Confined in Crystalline Slit- Shaped Silica Nanopores of Varying Degree of Protonation, Langmuir 28 (2012) 1256-1266. Impact Factor (2011): 4.186.

K. Bui, H. Nguyen, C. Cedric, A. Striolo, D.V. Papavassiliou, Thermal Behavior of Dual-Walled Carbon Nanotubes and Evidence of Thermal Rectification, Journal of Physical Chemistry C 116 (2012) 4449- 4454. Impact Factor (2011): 4.805.

D. Konatham, D.V. Papavassiliou, A. Striolo, Thermal Boundary Resistance at the Graphene-Graphene Interface Estimated by Molecular Dynamics Simulations, Chemical Physics Letters 527 (2012) 47-50. Impact Factor (2011): 2.337.

H. Fan, A. Striolo, Mechanistic Study of Droplets Coalescence in Pickering Emulsions, Soft Matter 8 (2012) 9533-9538. Also featured in the cover art of Soft Matter, volume 8, issue # 37, October 6th, 2012. Impact Factor (2011): 4.390.

A. Striolo, Surface Adsorption of Colloidal Brushes at Good Solvent Conditions, J. Chem. Phys. 137 (2012) 104703/1-9. Impact factor (2011): 3.333.

A. Phan, T.A. Ho, D.R. Cole, A. Striolo, Molecular Structure and Dynamics in Thin Water Films at Metal Oxide Surfaces: Magnesium, Aluminum, and Silicon Oxide Surfaces, Journal of Physical Chemistry C 116 (2012) 15962-15973. Also featured in the cover art of J. Phys. Chem. C, volume 116, issue # 30, August 2nd, 2012. Impact Factor (2011): 4.805.

Striolo | Alberto

R.K. Kalluri, D. Konatham, A. Striolo, Aqueous NaCl Solutions within Charged Carbon-Slit Pores: Partition Coefficients and Density Distributions from Molecular Dynamics Simulations, Journal of Physical Chemistry C 115 (2011) 13786-13795. Impact Factor (2010): 4.520.

A. Striolo, From Interfacial Water to Macroscopic Observables: A Review, Adsorption Science and Technology 29 (2011) 211-258. Invited article. Also featured on the cover page. Impact Factor (2010):

M. Suttipong, N.R. Tummala, B. Kitiyanan, A. Striolo, Role of Surfactant Molecular Structure on Self Assembly: Aqueous SDBS On Carbon Nanotubes, Journal of Physical Chemistry C 115 (2011) 17286- 17296. Also featured in the cover art of J. Phys. Chem. C, issue # 35, September 8th, 2011. Impact Factor (2010): 4.520.

T.A. Ho, D.V. Papavassiliou, L.L. Lee, A. Striolo, Water Can Slip on a Hydrophilic Surface, Proceedings of the National Academy of Sciences of the United States of America 108 (2011) 16170-16175. Impact Factor (2010): 9.771.

T. Ho, D. Argyris, D.R. Cole, A. Striolo, Aqueous NaCl and CsCl Solutions Confined in Crystalline Slit- Shaped Silica Nanopores of Varying Degree of Protonation, Langmuir 28 (2012) 1256-1266. Impact Factor (2011): 4.186.

K. Bui, H. Nguyen, C. Cedric, A. Striolo, D.V. Papavassiliou, Thermal Behavior of Dual-Walled Carbon Nanotubes and Evidence of Thermal Rectification, Journal of Physical Chemistry C 116 (2012) 4449- 4454. Impact Factor (2011): 4.805.

D. Konatham, D.V. Papavassiliou, A. Striolo, Thermal Boundary Resistance at the Graphene-Graphene Interface Estimated by Molecular Dynamics Simulations, Chemical Physics Letters 527 (2012) 47-50. Impact Factor (2011): 2.337.

H. Fan, A. Striolo, Mechanistic Study of Droplets Coalescence in Pickering Emulsions, Soft Matter 8 (2012) 9533-9538. Also featured in the cover art of Soft Matter, volume 8, issue # 37, October 6th, 2012. Impact Factor (2011): 4.390.

A. Striolo, Surface Adsorption of Colloidal Brushes at Good Solvent Conditions, J. Chem. Phys. 137 (2012) 104703/1-9. Impact factor (2011): 3.333.

A. Phan, T.A. Ho, D.R. Cole, A. Striolo, Molecular Structure and Dynamics in Thin Water Films at Metal Oxide Surfaces: Magnesium, Aluminum, and Silicon Oxide Surfaces, Journal of Physical Chemistry C 116 (2012) 15962-15973. Also featured in the cover art of J. Phys. Chem. C, volume 116, issue # 30, August 2nd, 2012. Impact Factor (2011): 4.805.

Strohmaier | Erich

S. Wang, X.S. Li, J. Xia, Y. Situ, M. V. de Hoop, ``Efficient Parallel Algorithms for Hierarchically Semiseparable Matrices'', SIAM J. Scientific Computing, 2011-2012. (In Revision)

S. Wang, J. Xia, M.V. de Hoop, and X.S. Li, ``Massively parallel structured direct solver for equations describing time-harmonic qP-polarized waves in TTI media'', Geophysics, 77 (2012), pp.T69-T82.

A. Napov, ``Conditioning analysis of incomplete Cholesky factorizations with orthogonal dropping'', Report LBNL-5353E, 2012. Submitted to SIAM J. Mat. Anal. and Appl.

Sun | Xin

1. Ryan, E.M., D. Decroix, R. Breault, W. Xu, E.D. Huckaby, K. Saha, and X. Sun, Multi-Phase CFD Modeling of Solid Sorbent Carbon Capture System. Powder Technology, in press.

2. Ryan, E.M., W. Xu, D. DeCroix, K. Saha, E.D. Huckaby, S. Dartevelle, and X. Sun, Multi-Phase CFD Modeling of A Solid Sorbent Carbon Capture System, in ASME Fluids Engineering Summer Meeting2012, ASME: Puerto Rico.

Surendran Assary | Rajeev

We gratefully acknowledged the grants for the computer time during the past year and have acknowledged NERSC for the computational resources in the following publications in 2012:

1. Comparison of Sugar molecule decomposition through Glucose and Fructose: A High level quantum mechanical study, Rajeev S. Assary?, Larry A. Curtiss, Energy & Fuels, 2012, 26, 1344-1352

2. Glucose to Platform Chemicals (hydroxy-methyl-furfural, furfuryl alcohol, levulinic acid): Understanding the Thermodynamic landscapes of Acid-catalyzed reactions using High-level Ab initio Methods, Rajeev S. Assary?, Taejin Kim, John Low, Jeff Greeley, Larry A. Curtiss, Physical Chemistry Chemical Physics, 2012, advance article (10.1039/C2CP41842H )

3. Experimental and Theoretical Studies of the Acid-catalyzed conversion of Furfuryl alcohol to Levulinic acid in Aqueous solution, Gretchen Gonzales Maldonaldo, Rajeev S. Assary, James A. Dumesic, Larry A. Curtiss, Energy & Environmental Science, 2012, 5, 6981-6989

4. Metalloenzyme-like Catalyzed Isomerizations of Sugars by Lewis Acid Zeolites, Ricardo Bermejo-Deval, Rajeev S. Assary, Eranda Nikolla, Manuel Moliner, Yuriy Roman-Leshkov, Son-Jong Hwang, Arna Palsdottir, Dorothy Silverman, Raul Lobo, Larry A. Curtiss, Mark E. Davis, Proceedings of National Academy of Science ,2012, 109, 9727-9732

5. Acid-Catalyzed Conversion of Furfuryl Alcohol to Ethyl Levulinate in Liquid Ethanol, Gretchen Gonzalez Maldonaldo, Rajeev S. Assary, James A. Dumesic, Larry A. Curtiss, 2012, Energy & Environmental Science,5. 8990-97

Tafen | De Nyago

D. N. Tafen et al. "Oxygen-induced Y surface segregation in a CuPdY ternary alloy" Accepted for publication in Surface Science.

Tan | Xin

Xin Tan and Peter Zapol, First-principles calculations of surfactant-assisted growth of polar CaO(111) oxide film: The case of water-based surfactant, Xin Tan and Peter Zapol, Physical Review B 86, 045422 (2012)

Tang | Ming

Ming Tang,Bryan W. Reed, and Mukul Kumar, "Coarsening Kinetics of Topologically Highly Correlated Grain Boundary Networks", J. Appl. Phys. 112, 043505 (2012).

Tang | Ming

Ming Tang and Alain Karma, "Surface Modes of Coherent Spinodal Decomposition", Physical Review Letters 108, 265701 (2012).

Thakur | Bhupender

Journal of Physics: Conference Series Volume 322 conference 1 S Pittel and B Thakur 2011 J. Phys.: Conf. Ser. 322 012002 doi:10.1088/1742-6596/322/1/012002 Extended application of the DMRG methodology to nuclei in the 1f ? 2p shell

Tilson | Jeffrey

Tilson JL, Ermler WC, Fowler RJ. 2011. CI potential energy curves for three states of RuO2+. Chemical Physics Letters 516:131-6.

Toussaint | Doug

Jon A. Bailey, A. Bazavov, C. Bernard, C.M. Bouchard, C. DeTar, Daping Du, A.X. El-Khadra, J. Foley, E.D. Freeland, E. Gamiz, Steven Gottlieb, U.M. Heller, Jongjeong Kim, A.S. Kronfeld, J. Laiho, L. Levkova, P.B. Mackenzie, Y. Meurice, E.T. Neil, M.B. Oktay, Si-Wei Qiu, J.N. Simone, R. Sugar, D. Toussaint, R.S. Van de Water, Ran Zhou, Refining new-physics searches in B -> D tau nu decay with lattice QCD, Phys. Rev. Lett. 109, 071802 (2012), [arXiv:1206.4992].

A. Bazavov, C. Bernard, C.M. Bouchard, C. DeTar, M. Di Pierro, A.X. El-Khadra, R.T. Evans, E.D. Freeland, E. Gamiz, Steven Gottlieb, U.M. Heller, J.E. Hetrick, R. Jain, A.S. Kronfeld, J. Laiho, L. Levkova, P.B. Mackenzie, E.T. Neil, M.B. Oktay, J.N. Simone, R. Sugar, D. Toussaint, R.S. Van de Water, Neutral B-meson mixing from three-flavor lattice QCD: Determination of the SU(3)-breaking ratio xi, Phys. Rev. D 86, 234503 (2012), [arXiv:1205.7013].

Jon A. Bailey, A. Bazavov, C. Bernard, C.M. Bouchard, C. DeTar, Daping Du, A.X. El-Khadra, J. Foley, E.D. Freeland, E. Gamiz, Steven Gottlieb, U.M. Heller, Jongjeong Kim, A.S. Kronfeld, J. Laiho, L. Levkova, P.B. Mackenzie, Y. Meurice, E. Neil, M.B. Oktay, Si-Wei Qiu, J.N. Simone, R. Sugar, D. Toussaint, R.S. Van de Water, Ran Zhou, B_s -> D_s/B -> D Semileptonic Form-Factor Ratios and Their Application to BR(B^0_s -> mu+mu-), Phys. Rev. D 85, 114502 (2012), [arXiv:1202.6346].

A. Bazavov, T. Bhattacharya, M. Cheng, C. DeTar, H.-T. Ding, S. Gottlieb, R. Gupta, P. Hegde, U.M. Heller, C. Jung, F. Karsch, E. Laermann, L. Levkova, C. Miao, R.D. Mawhinney, S. Mukherjee, P. Petreczky, D. Renfrew, C. Schmidt, R.A. Soltz, W. Soeldner, R. Sugar, D. Toussaint, W. Unger and P. Vranas, The HotQCD Collaboration, The chiral and deconfinement aspects of the QCD transition, Phys. Rev. D85, 054503 (2012), [arXiv:1111.1710].

J.A. Bailey, A. Bazavov, C. Bernard, C. Bouchard, C. DeTar, M. Di Pierro, A.X. El-Khadra, R.T. Evans,x4 E. Freeland, E. Gamiz, Steven Gottlieb, U.M. Heller, J.E. Hetrick, R. Jain, A.S. Kronfeld, J. Laiho, L. Levkova, P.B. Mackenzie, E. Neil, M. B. Oktay, J. N. Simone, R. Sugar, D. Toussaint, and R.S. Van de Water, The Fermilab Lattice and MILC Collaborations, B- and D-meson decay constants from unquenched lattice QCD, Phys. Rev. D 85, 114506 (2012), [arXiv:1112.3051].

Trebotich | David

S. Molins, D. Trebotich, C. I. Steefel and C. Shen, "An investigation of the effect of pore scale flow on average geochemical reaction rates using direct numerical simulation" , Water Resour. Res., 48(3) W03527,

G. H. Miller and D. Trebotich "An embedded boundary method for the Navier-Stokes equations on a time-dependent domain", Communications in Applied Mathematics and Computational Science, 7(1):1-31 (2012).

Tsung | Frank

R. Yan, C. Ren, A. Maximov, W. B. Mori, Z. M. Sheng, and F. S. Tsung, ?Energetic electron generation through staged-acceleration in the two-plasmon-decay instability in inertial confinement fusion?, Phys. Rev. Lett., 108, 175002 (2012).

J. E. Fahlen, B. J. Winjum, T. Grismayer, and W. B. Mori, Phys. Rev. E 83, 045401(R) (2011).

Tyson | Trevor

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).

P. Gao, Z. Chen, T. A. Tyson, T. Wu, K. H. Ahn, Z. Liu, R. Tappero, S. B. Kim, and S.-W. Cheong?, ?High-pressure structural stability of multiferroic hexagonal RMnO3 (R=Y, Ho, Lu) (2011)?, Phys. Rev. B 83, 224113 (2011).

Umstadter | Donald

B. M. Cowan et al., ?Computationally efficient methods for modelling laser wakefield accel- eration in the blowout regime,? J. Plasma Phys. 78, 469 (2012).

Van de Walle |

K. Hoang, A. Janotti, and C. G. Van de Walle, "Mechanisms for the decomposition and dehydrogenation of Li amide/imide", Phys. Rev. B 85, 064115 (2012).

K. Hoang and C. G. Van de Walle, "Mechanism for the decomposition of lithium borohydride", International Journal of Hydrogen Energy 37, 5825 (2012)

K. Hoang, A. Janotti, and C. G. Van de Walle, "Decomposition mechanism and the effects of metal additives in the kinetics of lithium alanate,", Physical Chemistry Chemical Physics 14, 2840 (2012).

L. Ismer, A. Janotti, and C. G. Van de Walle, "Dehydrogenation of AlH3 via vacancy clustering mechanism", J. Phys. Chem. C 116, 12995 (2012).

Van de Walle |

Peelaers, H.; Kioupakis, E.; Van de Walle, C. G Fundamental limits on optical transparency of transparent conducting oxides: Free-carrier absorption in SnO2 Applied Physics Letters, 100, 011914 (2012)

Varga | Kalman

Sergiy Bubin, Bin Wang, Sokrates Pantelides and Kalman Varga; Simulation of high-energy ion collisions with graphene fragments; Physical Review B Kalman Varga; Solution of the time-dependent Schr?dinger equation using time- dependent basis functions; Physical Review E Vladimir Goncharov; Real-space, real-time calculation of dynamic hyperpolarizabilities; Journal of Chemical Physics Brandon Cook, William French, and Kalman Varga; Electron transport properties of Carbon nanotube-graphene contacts; Applied Physics Letters (accepted, cover Oct Sergiy Bubin and Kalman Varga; Electron and ion dynamics in graphene and graphane fragments subjected to high-intensity laser pulses; Physical Review B

Sergiy Bubin and Kalman Varga; Electron-ion dynamics in laser-assisted desorption of hydrogen atoms from H-Si(111) surface; Journal of Applied Physics #%# Vary | James J.P. Vary, "Ab initio Hamiltonian approach to light-front quantum field theory," Chapter in ?Advances in Quantum Field Theory", Sergey Ketov, ed., InTech (Croatia 2012) 31; ISBN 979-953-307-392-6. J.P. Vary, "Hamiltonian Light Front Field Theory: Recent Progress and Tantalizing Prospects," Few-Body Systems 52, 331 (2012).

A. Srinivasa, M. Sosonkina, P. Maris, and J.P. Vary, "Efficient shared-array accesses in ab initio nuclear structure calculations on multicore architectures", Procedia Computer Science 9, pp. 256-265 (May 2012, ICCS 2012)

A. M. Shirokov, V. A. Kulikov, A. I. Mazur, J. P. Vary and P. Maris, "Deuteron- equivalent and phase-equivalent interactions within light nuclei," Phys. Rev. C 85, 034004 (2012); DOI: 10.1103/PhysRevC.85.034004; arXiv:1112.6150

H. Nam, M. Stoitsov, W. Nazarewicz, A. Bulgac, G. Hagen, M. Kortelainen, P. Maris, J. C. Pei, K. J. Roche, N. Schunck, I. Thompson, J. P. Vary, S. M. Wild, "UNEDF: Advanced Scientific Computing Collaboration Transforms the Low-Energy Nuclear Many-Body Problem," accepted for publication in The Journal of Physics: Conference Series; arXiv:1205.0227

Hasan Metin Aktulga, Chao Yang, Esmond G. Ng, Pieter Maris, James P. Vary, "Topology-aware Mappings for Large-Scale Eigenvalue Problems," in Lecture Notes in Computer Science 7484 (2012), pp. 830-842 (Euro-par 2012)

Zheng Zhou, Erik Saule, Hasan Metin Aktulga, Chao Yang, Esmond G. Ng, Pieter Maris, James P. Vary and Umit Catalyurek, "An Out-of-Core Dataflow Middleware Applied to Sparse Linear Algebra," in the proceedings of the 2012 International Conference on Parallel Processing (ICPP) Workshops, Fifth International Workshop on Parallel Programming Models and Systems Software for High-End Computing (P2S2), Sept. 2012, to appear

Erik Saule, Hasan Metin Aktulga, Zheng Zhou, Chou Yang, Esmond G. Ng, Pieter Maris, James P. Vary and Umit Catalyurek, "An Out-of-core Eigensolver on SSD-equipped Clusters", accepted for publication in the Proceedings of the 2012 IEEE International conference on Cluster Computing (Cluster 2012), Sept 2012, to appear.

C. Herath, F. Liu, S. Marru, L. Gunathilake, M. Sosonkina, J. P. Vary, P. Maris, M. Pierce, "Web Service and Workflow Abstractions to Large Scale Nuclear Physics Calculations", in 2012 IEEE Ninth International Conference on Services Computing (SCC), pp. 703-710, June 2012 doi: 10.1109/SCC.2012.112

M. A. Caprio, P. Maris and J. P. Vary, "The Coulomb-Sturmian Basis for the Nuclear Many-Body Problem," Phys. Rev. C 86, 034312 (2012).; arXiv:1208.4156

C. Cockrell, J.P. Vary and P. Maris, "Lithium isotopes within the ab initio no-core full configuration approach," Phys. Rev. C 86, 034325 (2012); arXiv:1201.0724

T. Abe, P. Maris, T. Otsuka, N. Shimizu, Y. Utsuno and J.P. Vary, "Benchmarks for the full configuration interaction, Monte Carlo shell model, and no-core full configuration methods," accepted for publication in Phys. Rev. C, arXiv:1204.1755 (nucl-th)

P. Maris, "Ab Initio Nuclear Structure Calculations of Light Nuclei", accepted for publication in the proceedings of the 2011 Conference on Computational Physics, Nov. 2011, Gatlinburg, TN

Vuduc | Rich

* William B. March, Kenneth Czechowski, Marat Dukhan, Thomas Benson, Dongryeol Lee, Andrew J. Connolly, Richard Vuduc, Edmond Chow, and Alexander G. Gray. Optimizing the computation of n-point correlations on large-scale astronomical data. In Proc. ACM/IEEE Conf. Supercomputing (SC), November 2012. (to appear)

* Kenneth Czechowski, Chris McClanahan, Casey Battaglino, Kartik Iyer, P.-K. Yeung, and Richard Vuduc. On the communication complexity of 3D FFTs and its implications for exascale. In Proc. ACM Int'l. Conf. Supercomputing (ICS), San Servolo Island, Venice, Italy, June 2012. doi:10.1145/2304576.2304604

* Dongryeol Lee, Richard Vuduc, and Alexander G. Gray. A distributed kernel summation framework for general-dimension machine learning. In Proc. SIAM Int'l. Conf. Data Mining (SDM), Anaheim, CA, USA, April 2012. __Winner, Best Paper__

Walkosz | Weronika

Dissociative adsorption of hydrogen on the ZrB2 (0001) surface, W. Walkosz, K. Manandhar, M. Trenary, S. Otani, and P. Zapol, Surf. Sci. 606, 1808 (2012)

A DFT study of reaction pathways of NH3 decomposition on InN (0001) surface, W. Walkosz, P. Zapol, and G. B. Stephenson, J. Chem. Phys. 137, 054708 (2012).

Metallicity of InN and GaN surfaces exposed to NH3, W. Walkosz, P. Zapol, and G. B. Stephenson, Phys. Rev. B 85, 033308 (2012).

Waltz | Ronald

R. E. Waltz and F. L. Waelbroeck "Gyrokinetic simulations with external resonant magnetic perturbations: Island torque and nonambipolar transport with plasma rotation" , Phys. Plasmas 19, 032508 (2012)

Varun Tangri, P. W. Terry, and R. E. Waltz , "A circular equilibrium model for local gyrokinetic simulations of ion temperature gradient fluctuations in reversed field pinches" , Phys. Plasmas 18, 052310 (2011)

C. Holland et al. "Advances in validating gyrokinetic turbulence models against L- and H-mode plasmas" Phys. Plasmas 18, 056113 (2011)

G.M. Staebler, R. E. Waltz, and J. E. Kinsey, " Discoveries from the exploration of gyrokinetic momentum transport, Phys. Plasmas 18, 056106 (2011)

R. E. Waltz, G. M. Staebler, and W. M. Solomon, "Gyrokinetic simulation of momentum transport with residual stress from diamagnetic level velocity shears" ,Phys. Plasmas 18, 042504 (2011)

J.E. Kinsey, G.M. Staebler, J. Candy, and R.E. Waltz, ?ITER Predictions Using the GYRO Verified and Experimentally Validated TGLF Transport Model,? 23rd IAEA Fusion Energy Conference, Daejeon, Korea, 2010 (International Atomic Energy Agency, Vienna), paper THC/3-3, Nucl. Fusion 51, 083001 (2011).

D. A. Spong, E. M. Bass, W. Deng, W. W. Heidbrink, Z. Lin, B. Tobias, M. A. Van Zeeland, M. E. Austin, C. W. Domier, and N. C. Luhmann, Jr. Verification and validation of linear gyrokinetic simulation of Alfv?n eigenmodes in the DIII-D

Phys. Plasmas 19, 082511 (2012)

B. Tobias, E.M. Bass, I.G.J. Classen, C.W. Domier, B.A. Grierson, W.W. Heidbrink, N.C. Luhmann Jr, R. Nazikian, H.K. Park, D.A. Spong, and M.A. Van Zeeland, "Alfv?n eigenmode structure during off-axis neutral beam injection" Nucl. Fusion 52, 103009 (2012)

J. L. Peterson, R. Bell, J. Candy, W. Guttenfelder, G. W. Hammett, S. M. Kaye, B. LeBlanc, D. R. Mikkelsen, D. R. Smith, and H. Y. Yuh "Suppressing electron turbulence and triggering internal transport barriers with reversed magnetic shear in the National Spherical Torus Experiment " Phys. Plasmas 19, 056120 (2012)

W. Guttenfelder et al. " Simulation of microtearing turbulence in national spherical torus experiment W. Guttenfelder et al. , Phys. Plasmas 19, 056119 (2012)

N. T. Howard, M. Greenwald, D. R. Mikkelsen, A. E. White, M. L. Reinke, D. Ernst, Y. Podpaly, and J. Candy "Measurement of plasma current dependent changes in impurity transport and comparison with nonlinear gyrokinetic simulation " Phys. Plasmas 19, 056110 (2012) _W. Guttenfelder, J. Candy, S. M. Kaye, W. M. Nevins, R. E. Bell, G. W. Hammett, B. P. LeBlanc, and H. Yuh Scaling of linear microtearing stability for a high collisionality National Spherical Torus Experiment discharge, Phys. Plasmas 19, 022506 (2012)

R. V. Bravenec, J. Candy, M. Barnes, and C. Holland "Linear and nonlinear verification of gyrokinetic microstability codes ", Phys. Plasmas 18, 122505 (2011)

I. Pusztai, J. Candy, and P. Gohil Isotope mass and charge effects in tokamak plasmas" , Phys. Plasmas 18, 122501 (2011)

T. Hein, C. Angioni, E. Fable, J. Candy, and A. G. Peeters, Gyrokinetic study of electromagnetic effects on toroidal momentum transport in tokamak plasmas", Phys. Plasmas 18, 072503 (2011)

E. Wang, W. M. Nevins, J. Candy, D. Hatch, P. Terry, and W. Guttenfelder. Electron heat transport from stochastic fields in gyrokinetic simulations " Phys. Plasmas 18, 056111 (2011)

Wang | Haobin

1) J. Han, X. Chen, L. Shen, Y. Chen, W. Fang, and H. Wang, ``Energy transfer tunes phosphorescent color of single-dopant white OLEDs'', Chem. Euro. J., 17, 13971 (2011).

2) H. Wang, I. Pshenichnyuk, R. Hartle, and M. Thoss, ``Numerically exact, time-dependent treatment of vibrationally coupled electron transport in single-molecule junctions'', J. Chem. Phys., 135, 244506 (2011).

3) Y. Yu and H. Wang, ``Computational study of topological effects on intramolecular electron transfer in mixed-valence compounds'', Front. Chem. China, 6, 280 (2011).

4) F. Blobner, P. B. Coto, F. Allegretti, M. Bockstedte, O. Rubio-Pons, H. Wang, D. L. Allara, M. Zharnikov, M. Thoss, and P. Feulner, ``Orbital-Symmetry-Dependent Electron Transfer through Molecules Assembled on Metal Substrates'', J. Phys. Chem. Lett., 3, 436 (2012).

5) J. M. Smith, D. E. Mayberry, C. G. Margarit, J. Sutter, H. Wang, K. Meyer, and R. P. Bontchev, ``N-O Bond Homolysis of an Iron(II) TEMPO Complex Yields an Iron(III) Oxo Intermediate ``, J. Am. Chem. Soc., 134, 6516 (2012).

6) Y. Zhou, J. Shao, and H. Wang, ``Dynamics of electron transfer in complex glassy environment modeled by the Cole?Davidson spectral density'', Mol. Phys., 110, 581 (2012).

7) R. Borrelli, M. Thoss, H. Wang, and W. Domcke, ``Quantum dynamics of electron-transfer reactions: photoinduced intermolecular electron transfer in a porphyrin-quinone complex'', Mol. Phys., 110, 751 (2012).

8) H. Wang and J. Shao, ``Dynamics of a two-level system coupled to a bath of spins'', J. Chem. Phys., 137, 22A504 (2012).

9) J. Li, Haobin Wang, P. Persson, and M. Thoss, ``Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups'', J. Chem. Phys., 137, 22A529 (2012).

10) K. Ferdinand Albrecht, H. Wang, L. Muhlbacher, M. Thoss, and A. Komnik,

``Bistability signatures in nonequilibrium charge transport through molecular quantum dots'', Phys. Rev. B, 86, 081412 (2012).

11) Y. Yu, H. Wang, and S. Chen, ``Computational Study of Bridge-Mediated Intervalence Electron Transfer. II. Couplings in Different Metallocene Complexes'', J. Theo. Comp. Chem., 11, xxx (2012).

Wang | Jianwei

1. J.W. Wang, R. C. Ewing, and U. Becker (2012) Electronic structure and stability of hyperstoichiometric UO2+x under pressure. (submitted).

2. J.W. Wang and U. Becker (2012) Activation energetics of actinide diffusion in UO2 from first-principles calculations. (submitted).

3. J.W. Wang and U. Becker (2012) Energetics and kinetics of carbonate orientational ordering in vaterite calcium carbonate. American Mineralogist, 97, 1427-1436.

4. H. Lu, J. W. Wang, C. Liu, C.I. Ratcliffe, and J.A. Ripmeester, (2012) Multiple H2 occupancy of the cages in hydrogen hydrate under mild condition. Journal of the American Chemical Society, 134, 9160-9162. DOI: 10.1021/ja303222u.

5. F.N. Skomurski, J.W. Wang, R.C. Ewing, and U. Becker (2011) Charge distribution and oxygen diffusion in hyperstoichiometric uranium dioxide UO2+x (x <= 0.25). Journal of Nuclear Materials. (As Soon As Publishable) doi:10.1016/j.jnucmat.2011.09.003.

6. J.M. Zhang, J. Lian, F. Namavar, J.W. Wang, H. Haider, K. Garvin, and R.C. Ewing (2011) Nanosized Rutile (TiO2) Thin Film upon Ion Irradiation and Thermal Annealing. Journal of Physical Chemistry C, 115, 22755-22760, DOI: 10.1021/jp2056283

7. J.W. Wang, Z. Rak, F.X. Zhang, R.C. Ewing, and U. Becker (2011) Electronic structure and energetics of tetragonal SrCuO2 and its high-pressure superstructure phase. J. Physics: Condensed Matter, 23, 465503

8. J.W. Wang, F. Zhang, J. Lian, R.C. Ewing, and U. Becker (2011) Energetics of defect formation in Gd2Ti2O7 and Gd2Zr2O7 pyrochlore at high pressure. Acta Materialia 59,1607-1618.

Wang | Sanwu

Shi-Yu Liu, Shiyang Liu, Dejun Li, Tara M. Drwenski, Wenhua Xue, Hongli Dang, and Sanwu Wang, "Oxidation mechanism of intermetallic compound Ti3Al from ab initio thermodynamics", Physical Chemistry Chemical Physics, 2012, 14, 11160-11166.

Wang | Cai-Zhuang

"Icosahedral short-range order in amorphous Cu80Si20 by ab initio molecular dynamics simulation study", S. Wu, X. W. Fang, S. Y. Wang, C. Z. Wang, Y. X. Yao, K. M. Ho, Z.J. Ding, and L. Y. Chen, Intermetallics, 30,122(2012).

"Structural and Dynamical Properties of Liquid Cu80Si20 Alloy by Experimental and ab initio Molecular Dynamics Simulation Studies", S. Wu, M. J. Kramer, X. W. Fang, S. Y. Wang, C. Z. Wang, K. M. Ho, Z. J. Ding, and L. Y. Chen, Phys. Rev. B 84, 134208 (2011).

"Fluctuation between icosahedral and BCC short-range orders in undercooled Zr liquid",S. Wu, X. W. Fang, S. Y. Wang, C. Z. Wang, Y. X. Yao, K. M. Ho, Z. J. Ding and L. Y. Chen, J. Appl. Phys. 110, 103518 (2011).

"Spatially Resolved Distribution Function and the Medium-Range Order in Metallic Liquid and Glass", X. W. Fang, C. Z. Wang, S. G. Hao, M. J. Kramer, Y. X. Yao, M. I. Mendelev, Z. J. Ding, R. Napolitano, and K. M. Ho, Nature: Scientific Reports, 1:194\

Wang | Lin-Wang

(1) I-H. Chu, M. Radulaski, N. Vukmirovic, H.-P. Cheng, L.W. Wang, "Charge transport in a quantum dot supercrystal", J. Phys. Chem. C 115, 21409 (2011).

(2) L. Wang, W. Jia, X. Chi, Y. Wu, W. Gao, L.W. Wang, "Large scale plane wave pseudopotential density functional theory calculations on GPU cluster" SC11 Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis (ACM, New York, NY, 2011).

(3) S. Chen, L.W. Wang, "Intrinsic defects and electronic conductivity of TaON: First principles insights", Appl. Phys. Lett. 99, 222103 (2011).

(4) C. Li, J. Li, F. Wu, S.S. Li, J.B. Xia, L.W. Wang, "High capacity hydrogen storae in Ca decorated graphyne: A first principles study", J. Phys. Chem. C, 115, 23221 (2011).

(5) X.W. Jiang, S.S. Li, L.W. Wang, "A comparative study for quantum transport calculations for nanosized field-effect transistors", Solid State Electron 68, 56 (2012).

(6) W. Jia, Z. Cao, L. Wang, J. Fu, X. Chi, W. Gao, L.W. Wang, "The analysis of a plane wave pseudopotential density functional theory code on a GPU machine", Comp. Phys. Comm. (in press).

L.W. Wang, "High chalcocite Cu2S: A solid-liquid hybrid phase", Phys. Rev. Lett 108, 085703 (2012).

(7) S. Chen, L.W. Wang, "Thermodynamic oxidation and reduction potentials of photocatalytic semiconductors in aqueous solution", Chem. Mater. 24, 3659 (2012).

(8) A. Diamond, L. Corbellini, K.R. Balasubramaniam, S. Chen, S. Wang, T. Matthews, L.W. Wang, R. Ramesh, J.W. Ager, "Copper-alloyed ZnS as a p-type transparent conductinm" material", Phys. Status Solidi (in press).

(9) L.R. Baker, G. Kennedy, M. Van Spronsen, A. Hervier, X. Cai, S. Chen. L.W. Wang, G.A. Somorjai, "Furfuraldehyde hydrogeneraton on titanium oxide-supported platinum nanoparticles studied by sum frequency generation vibrational spectroscopy: acid-base catalysis explains the molecular origin of strong metal-support interactions" J. Amer. Chem. Soc. 134, 14208 (2012).

Wang | Yi

[1] Y. Wang, H. Fang, C. L. Zacherl, Z. Mei, S. Shang, L. Q. Chen, P. D. Jablonski, and Z. K. Liu, "First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3", Surf. Sci. 17-18, 1422 (2012).

[2] Y. Wang, J. E. Saal, P. P. Wu, J. J. Wang, S. L. Shang, Z. K. Liu, and L. Q. Chen, "First-principles lattice dynamics and heat capacity of BiFeO3", Acta Mater. 59, 4229 (2011).

[3] Y. Wang, S. L. Shang, Z. K. Liu, and L. Q. Chen, "Mixed-space approach for calculation of vibration-induced dipole-dipole interactions", Phys. Rev. B 85, 224303 (2012).

[4] Y. Wang, C. L. Zacherl, S. L. Shang, L. Q. Chen, and Z. K. Liu, "Phonon dispersions in random alloys: a method based on special quasi-random structure force constants", J. Phys.-Condes. Matter 23, 485403 (2011).

Washington | Warren

Arblaster, J.M. and L.V. Alexander, 2012, The impact of the El Ni?o Southern Oscillation on maximum temperature extremes, Geophys. Res. Lett., accepted.

Branstator, G. and H. Teng, 2012: Potential impacts of initialization on CMIP5 decadal predictions. Geophys. Res. Lett. doi:10.1029/2012GL051974.

Branstator, G., H. Teng, G.A. Meehl, M. Kimoto, J.R. Knight, M. Latif, and A. Rosati, 2012: Systematic estimates of initial value decadal predictability for six AOGCMs. J. Clim, in press.

Cook, K.H., G.A. Meehl, and J.M. Arblaster, 2012: Monsoon regimes and processes in CCSM4. Part 2: The African and American monsoons. J. Climate, 25, 2609-2621.

Hu, A., G. A. Meehl, W. Han, A. Timmermann, B. Otto-Bliesner, Z. Liu, W. M. Washington, W. Large, A. Abe-Ouchi, M. Kimoto, K. Lambeck, and B. Wu, 2012, Role of the Bering Strait on the hysteresis of the ocean conveyor belt circulation and glacial climate stability, Preceedings of the National Academy of Sciences, doi:10.1073/pnas.1116014109. (Highlighted in a news release by the National Academy of Sciences)

Hu, A., G. A. Meehl, W. Han, A. Abe-Ouchi, C. Morrill, Y. Okazaki, M. O. Chikamoto, 2012, The Pacific-Atlantic Seesaw and the Bering Strait, Geophys. Res. Lett., L03702, doi:10.1029/2011GL050567. (Selected as an AGU Research Spotlight)

Meehl, G.A., J.M. Arblaster, J. Fasullo, A. Hu, and K.E. Trenberth, 2011: Model-based evidence of deep ocean heat uptake during surface temperature hiatus periods. Nature Climate Change, 1, 360?364, doi:10.1038/NCLIMATE1229.

Meehl, G. A., and J. M. Arblaster, 2011: Decadal variability of Asian-Australian monsoon-ENSO-TBO relationships. J. Climate, 24, 4925-4940, DOI: 10.1175/2011JCLI4015.1.

Meehl, G.A., J.M. Arblaster and G. Branstator, 2012: Mechanisms contributing to the warming hole and the consequent U.S. east-west differential of heat extremes, J. Climate, in press

Meehl, G.A. A. Hu, C. Tebaldi, J.M. Arblaster, W.M. Washington, H. Teng, B. Sanderson, T. Ault, W.G. Strand and J.B. White III, 2012: Relative outcomes of climate change mitigation related to global temperature versus sea level rise, Nature Climate Change, 2, 576-580, doi:10.1038/nclimate1529.

Meehl, G.A., J.M. Arblaster, J. Caron, H. Annamalai, M. Jochum, A. Chakraborty, and R. Murtugudde, 2012: Monsoon regimes and processes in CCSM4. Part 1: The Asian-Australian monsoon. J. Climate, 25, 2583-2608.

Meehl, G.A., W.M. Washington, J.M. Arblaster, A. Hu, H. Teng, C. Tebaldi, W.G. Strand, and J.B. White III, 2012: Climate system response to external forcings and climate change projections in CCSM4. J. Climate, 25, 3661-3683.

Sanderson, B.M. and K.M.Shell, Model-Specific Radiative Kernels for Calculating Cloud and Noncloud Climate Feedbacks, Journal of Climate (in press).

Sanderson, B.M., B. O'Neill, J.T. Kiehl, G.A. Meehl, R. Knutti and W.M. Washington, The response of the climate system to very high greenhouse gas emission scenarios, Environ. Res. Lett. 6 034005, doi:10.1088/1748-9326/6/3/034005.

Tebaldi, C., J.M. Arblaster and R. Knutti, 2011: Mapping model agreement on future climate projections, Geophys. Res. Lett., 38, L23701, doi:10.1029/2011GL049863.

Weber | William

1. X. J. Wang, H. Y. Xiao, X. T. Zu, and W. J. Weber, Study of cerium solubility in Gd2Zr2O7 by DFT + U calculations, J. Nuclear Materials 419 [1-3]: 105-111 (2011).

2. H. Y. Xiao, Y. Zhang, L. L. Snead, V. Shutthanandan, H. Z. Xue, and W. J. Weber, Near-surface and bulk behavior of Ag in SiC, J. Nuclear Materials 420 [1-3]: 123-130 (2012).

3. H. Y. Xiao, Y. Zhang, and W. J. Weber, Enhanced electronic conductivity by controlled self-doping in pyrochlores, Phys. Chem. Chem Phys. 14 [18]: 6556-6560 (2012).

4. A. Debelle, M. Backman, L. Thom?, W. J. Weber, M. Toulemonde, S. Mylonas, A. Boulle, O. H. Pakarinen, N. Juslin, F. Djurabekova, K. Nordlund, F. Garrido, and D. Chaussende, Combined experimental and computational study of the recrystallization process induced by electronic interactions of swift heavy ions with silicon carbide crystals, Physical Review B 86 [10]: 100102 (2012).

5. Y. Zhang, M. Ishimaru, T. Varga, T. Oda, C. Hardiman, H. Xue, Y. Katoh, S. Shannon, and W. J. Weber, Nanoscale engineering of radiation tolerant silicon carbide, Phys. Chem. Chem. Phys. 14 [38]: 13429-13436 (2012).

6. H. Y. Xiao, Y. Zhang, and W. J. Weber, Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations, Acta Materialia (2012) in press. doi: 10.1016/j.actamat.2012.09.050

7. M. Backman, M. Toulemonde, O. H. Pakarinen, N. Juslin, F. Djurabekova, K. Nordlund, A. Debelle, and W. J. Weber, Molecular dynamics simulations of swift heavy ion induced defect recovery in SiC, Computational Materials Science (2012) in press. doi: 10.1016/j.commatsci.2012.09.010

Wei | Suhuai

(1) H.-X. Deng, S.-S. Li, J. Li, and S.-H. Wei, Effect of hydrogen passivation on the electronic structure of ionic semiconductor nanostructures. Phys. Rev. B 85, 195328 (2012).

(2) J. Kang, Y. S. Jung, S.-H. Wei, and A. C. Dillon, Implications of the formation of small polarons in Li2O2 for Li-air batteries. Phys. Rev. B 85, 035210 (2012).

(2) J. Kang, J. Zhu, C. Curtis, D. Blake, G. Glatzmaier, Y.-H. Kim, and S.-H. Wei, Atomically abrupt liquid- oxide interface stabilized by self-regulated interfacial defects: The case of Al/Al2O3 interfaces. Phys. Rev.

Lett. 108, 226105 (2012).

(4) J. Kang, J. Zhu, S.-H. Wei, E. Schwegler, and Y.-H. Kim, Persistent medium-range order and anomalous liquid properties of Al1-xCux alloys. Phys. Rev. Lett. 108, 115901 (2012).

Wellein | Gerhard

M. Kreutzer, G. Hager, G. Wellein, H. Fehske, A. Basermann, and A.R. Bishop: Sparse matrix-vector multiplication on GPGPU clusters: A new storage format and a scalable implementation. Workshop on Large-Scale Parallel Processing 2012 (LSPP12) at IPDPS 2012. DOI: 10.1109/IPDPSW.2012.211

Wereszczynski | Jeff

J. Wereszczynski and J. A. McCammon "Nucleotide-dependent mechanism of Get3 as elucidated from free energy calculations" Proc. Natl. Acad. Sci. U.S.A., 109, 7759 (2012)

J. Wereszczynski and J. A. McCammon "Simulations of the p97 Complex Suggest Novel Conformational States of Hydrolysis Intermediates" Prot. Sci., 21, 475 (2012)

Werthimer | Dan

John Hogden et al. Comparison of Radio-Frequency Interference Mitigation Strategies for Dispersed Pulse Detection 2012 ApJ 747 141

Andrew P.V. Siemion et al. The Allen Telescope Array Fly's Eye Survey for Fast Radio Transients 2012 ApJ 744 10

Marin M. Anderson et al. The Allen Telescope Array Search for Electrostatic Discharges on Mars 2012 ApJ 744 15

Whangbo | Myung

(1) Q. B. Zhao, S. Nellutla, W.-J. Son et al., ?Ba4KFe3O9: A Novel Ferrite Containing Discrete 6-Membered Rings of Corner-Sharing FeO4 Tetrahedra?, Inorg. Chem. 50, 10310 (2011).

(2) Y. Zhang and M.-H. Whangbo, ?Density Functional Analysis of the Spin Exchange Interactions and Charge Order Patterns in the Layered Magnetic Oxides YBaM2O5 (M = Mn, Fe, Co)?, Inorg. Chem. 50, 10643 (2011).

(3) J. W. Tong, F. Kraus, J. K?hler et al., ?Dimers of Ag2+ Ions ? Synthesis and Characterization of the Quaternary Silver Fluoride Ag2ZnZr2F14 with [Ag2F7]3? Units?, Z. Anorg. Allg. Chem. 637, 1118 (2011).

(4) D. Zhang, R. K. Kremer, P. Lemmens et al., ?Crystal Structure and Magnetic Properties of New Antiferromagnetic Spin Dimer Compounds FeTe3O7X (X = Cl, Br)?, Inorg. Chem. 50, 12877 (2011).

(5) J. L. Bettis, M.-H. Whangbo, J. Koehler, A. Bussmann-Holder and A. R. Bishop, ?Lattice dynamical analogies and differences between SrTiO3 and EuTiO3 revealed by phonon-dispersion relations and double-well potentials?, Phys. Rev. B 84, 184114 (2011).

(6) L. Meddar, M. Josse, M. Maglione et al., ?Increasing the Phase- Transition Temperatures in Spin-Frustrated Multiferroic MnWO4 by Mo Doping?, Chem. Mater. 24, 353 (2012).

(7) C. Lee, E. J. Kan, M.-H. Whangbo et al., ?Spin/charge redistributions and oxygen atom displacements induced by spin flip and hole doping in the CuO2 layer of high temperature superconductors?, J. Supercond. Novel Mag., 25, 55

(8) H.-J. Koo, R. K. Kremer and M.-H. Whangbo, ?Non-Idle-Spin Behavior and Field-Induced Magnetic Transitions of the Triple Chain Magnet Cu3(OH)4SO4?, J. Phys. Soc. Jpn. 81, 063704 (2012).

(9) C. Lee, E. J. Kan, H. J. Xiang et al., ?Spin reorientation in the square-lattice antiferromagnets RMnAsO (R = Ce, Nd): Density functional analysis of the spin exchange interactions between the rare-earth and transition-metal ions?, Inorg. Chem. 51, 6890 (2012).

(10) H.-J. Koo, C. Lee and M.-H. Whangbo, ?Density functional analysis of the magnetic structures of Sr2MGe2O7 (M = Mn, Co)?, J. Mag. Mag. Mater. 324, 3716

(11) C. Lee, H.-J. Koo, M.-H. Whangbo et al., ?Ab initio investigation of the spin exchange couplings in the new high-temperature multiferroic system CuBr2?, Phys. Rev. B 86, 060407 (2012).

(12) J. L. Bettis, Jr., H. J. Xiang and M.-H. Whangbo, ?Origin of the room- temperature ferromagnetism in Sr3YCo4O10+ (0.5 <  < 1.0): Formation of ferromagnetic spin bags in the oxygen-rich perovskite layers?, Chem. Mater. 24, 3117 (2012).

(13) J. W. Tong, J. K?hler, A. Simon et al., ?Optical Properties of the Orchid Colored Silver(II) Fluoride Cs2AgF4?, Z. Anorg. Allg. Chem. 638, 1792 (14) H.-J. Koo, ?On the long-range magnetic order and the preferred spin orientation of the layered magnetic oxides Sr2MnSi2O7 and Ba2MnGe2O7?, Solid State Commun. 152, 1116 (2012).

(15) H.-J. Koo, ?On the cause for the no spin-gap behavior of the triangular spin tube system CsCrF4?, J. Mag. Mag. Mater. 324, 2806 (2012).

(16) H. Ben Yahia, M. Shikano, S. Koike et al., ?Synthesis and Characterization of the Crystal Structure and Magnetic Properties of the New Fluorophosphate LiNaCo[PO4]F?, Inorg. Chem. 51, 8729 (2012).

(17) H. J. Xiang, C. Lee, H.-J. Koo, X. G. Gong and M.-H. Whangbo, "Magnetic Properties and Energy-Mapping Analysis", Dalton Trans. DOI:10.1039/C2DT31662E.

White | Martin

Kuhlen M., et al., Dwarf galaxy formation with H2 regulated star-formation, 2012, ApJ, 749, 36

O'Leary R. & McQuinn M., The formation of the first cosmic structures and the physics of the z~20 Universe, submitted to ApJ, astro-ph/1204.1344

McQuinn M. & O'Leary R., The impact of the supersonic baryon-dark matter velocity difference on the z~20 21cm background, submitted to ApJ, astro-ph/1204.1345

McCourt M., Sharma P., Quataert E., Thermal instability in gravitationally stratified plasmas, 2012, MNRAS, 419, 3319

Sharma P., McCourt M., Quataert E., Thermal instability and the feedback regulation of hot halos in clusters, 2012, MNRAS, 420, 3174

Parrish I., McCourt M., Quataert E., Turbulent pressure support in the outer parts of galaxy clusters, 2012, MNRAS, 419, L29

Parrish I., McCourt M., Quataert E., The effects of anisotropic viscosity on turbulence and heat transport in the intracluster medium, 2012, MNRAS, 422, 704

Noh, Y., Cohn, J.D, Disentangling correlated scatter in cluster mass measurements, 2012, MNRAS, in press. arxiv:1204.1577

Reid B. et al., The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: Measurements of the growth of structure and expansion rate at z=0.57 from anisotropic clustering, 2012, MNRAS in press, arxiv:1203.6641

Conroy C., White M., A simple model for quasar demographics, 2012, submitted to ApJ,

White | Martin

S.Ho et al., Clustering of Sloan Digital Sky Survey III Photometric luminous galaxies and its cosmological submitted to ApJ, arxiv:1201.2137

H.Seo et al., Acoustic scale from the angular power spectra of SDSS III photometric luminous galaxies submitted to ApJ, arxiv:1201.2172

R.de Putter et al., New neutrino mass bounds from Sloan Digital Sky Survey III Data Release 8 photometric luminous submitted to Phys.Rev., arxiv:1201.1909

M.White et al., The clustering of intermediate redshift quasars as measured by the Baryon Oscillation Spectroscopic MNRAS 424(2012)933, arxiv:1203.5306

B.Reid et al., The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: Measurements of the growth of structure and expansion rate at z=0.57 from anisotropic clustering submitted to MNRAS, arxiv:1203.6641

M.Manera et al., The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: A large sample of mock galaxy catalogs submitted to MNRAS, arxiv:1203.6609

A.Sanchez et al., The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: Cosmological implications of the CMASS large-scale two-point correlation function MNRAS 425(2012)415, arxiv:1203.6616

L.Samushia et al., The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: testing deviations from Lambda and general relativity using anisotropic clustering of galaxies submitted to MNRAS, arxiv:1206.5309

C.Conroy, M.White, A simple model for quasar demographics submitted to ApJ, arxiv:1208.3198.

J.Carlson, B.Reid, M.White, Convolution Lagrangian perturbation theory for biased tracers submitted to MNRAS, arxiv:1209.0780.

Whitehouse | Glen

Quon, E., Lynch, C.E., Smith, M.J. and Whitehouse, G.R., "A Novel Computational Approach to High Fidelity Wind Turbine Flow Simulation" American Wind Energy Association WINDPOWER 2012

Whitelam | Stephen

L.O. Hedges and S. Whitelam, "Patterning a surface so as to speed nucleation from solution", Soft Matter, 8, 8624, (2012).

T. K. Haxton and S. Whitelam, "Design Rules for the self-assembly of a protein crystal", Soft Matter 8, 3558 (2012)

Wilkins | John

1. Magnetic states and optical properties of single-layer carbon-doped hexagonal boron nitride, Hyoungki Park, Amita Wadehra and John W. Wilkins, Applied Physics Letters 100, 253115 (2012).

2. Ab initio based empirical potential used to study the mechanical properties of molybdenum, Hyoungki Park, Michael R. Fellinger, Thomas J. Lenosky, William W. Tipton, Dallas R. Trinkle, Sven P. Rudin, Christopher Woodward, John W. Wilkins, and Richard G. Hennig, Phys. Rev. B 85, 214121 (2012)

3. Magnetic properties of Fe chains on Cu2N/Cu(100): A density functional theory study, Jeremy W. Nicklas, Amita Wadehra and John W. Wilkins, J. Appl. Phys. 110, 123915 (2011)

Wirth | Brian

K.D. Hammond, H.-J. Lee Voigt, L.A. Marus, N. Juslin and B.D. Wirth, "Simple Pairwise Interactions for Hybrid Monte Carlo-Molecular Dynamics Simulations of Titania/Yttria-Doped Iron", accepted for publication, Journal of Physics: Condensed Matter (2012).

B.D. Wirth, K. Nordlund, D.G. Whyte, and D. Xu, ?Fusion materials modeling: Challenges and opportunities?, Materials Research Society Bulletin 36 (2011) 216-222.

T.L. Hoang, A. Arsenlis, H.J. Lee-Voigt, D.C. Chrzan, and B.D. Wirth, ?Atomistic Study of Eshelby?s inclusion and inhomogeneity problems in a model bcc crystal?, Modeling and Simulation in Materials Science and Engineering 19 (2011) 085001.

Wirth | Brian

N. Juslin and B.D. Wirth, ?Interatomic potentials for simulation of He bubble formation in W?, accepted for publication, Journal of Nuclear Materials (2012).

F. Sefta, N. Juslin, K.D. Hammond, and B.D. Wirth, ?Molecular dynamics simulations of the effect of sub-surface helium bubbles on the sputtering yield of tungsten?, accepted for publication, Journal of Nuclear Materials (2012).

N. Juslin and B.D. Wirth, ?Molecular dynamics simulation of the effect of sub-surface helium bubbles on hydrogen retention in tungsten?, accepted for publication, Journal of Nuclear Materials (2012).

B.D. Wirth, K. Nordlund, D.G. Whyte, and D. Xu, ?Fusion materials modeling: Challenges and opportunities?, Materials Research Society Bulletin 36 (2011) 216-222.

Wong | Pak

[1] S Hagos and LR Leung, ?Moist Thermodynamics of the Madden-Julian Oscillation in a Cloud-Resolving Simulation,? Journal of Climate, vol. 24, no. 21, pp. 5571-5583, American Meteorological Society, 2011.

[2] PC Wong, H-W Shen, and C Chen, ?Top Ten Interaction Challenges in Extreme-Scale Visual Analytics,? Expanding the Frontiers of Visual Analytics and Visualization, pp. 197-207, Springer, 2012.

[3] PC Wong, H-W Shen, and V Pascucci, ?Extreme Scale Visual Analytics,? IEEE Computer Graphics and Applications, Volume 32, Number 4, pp. 23-25, July/August 2012.

[4] PC Wong, H-W Shen, CR Johnson, C Chen, and RB Ross, ?Top Ten Challenges in Extreme-Scale Visual Analytics,? IEEE Computer Graphics and Applications, 32(4), pp. 63-67, 2012.

Wood | Andrew

Hydrol. Earth Syst. Sci. Discuss., 9, 847-894, 2012, www.hydrol-earth-syst-sci-discuss.net/9/847/2012/

Woosley | Stan

Nugent, P., et al., "Supernova SN 2011fe from an exploding carbon-oxygen white dwarf star", Nature 480, 344 (2011)

Woosley | Stan

W. Zhang, L. Howell, A. Almgren, A. Burrows, & J. Bell, "CASTRO: A New Compressible Astrophysical Solver. II. Gray Radiation Hydrodynamics," Astrophys. J. Suppl., 196, 20, 2011 (arXiv:1105.2466).

W. Zhang, L. Howell, A. Almgren, A. Burrows, J.C. Dolence, & J. Bell, "CASTRO: A New Compressible Astrophysical Solver. III. Multigroup Radiation Hydrodynamics," accepted to Astrophys. J. (arXiv:1207.3845).

J. Nordhaus, T. Brandt, A. Burrows, & A. Almgren, "The Hydrodynamic Origin of Neutron Star Kicks," M.N.R.A.S., 423, 1805, 2012 (arXiv:1112.3342).

E. Abdikamalov, A. Burrows, C.D. Ott, F. Loeffler, E. O'Connor, J.C. Dolence, \& E. Schnetter, "A New Monte Carlo Method for Time-Dependent Neutrino Radiation Transport," Astrophys. J., 755, 111, 2012 (arXiv:1203.2915).

Adam Burrows, Josh Dolence, & Jeremiah Murphy, "An Investigation into the Character of Pre-Explosion Core-Collapse Supernova Shock Motion," 2012, accepted to Astrophys. J., arXiv:1204.3088.

J.W. Murphy, J.C. Dolence, & A. Burrows, "The Dominance of Neutrino-Driven Convection in Core-Collapse Supernovae," submitted to Astrophys. J., 2012 (arXiv:1205.3491).

Adam Burrows, "Thoughts on Core-Collapse Supernova Theory," submitted to Rev. Mod. Phys., 2012.

Ott, C.D., O'Connor, E., Peng, F., Reisswig, C., Sperhake, U., Schnetter, E.,Abdikamalov, E., Diener, P., Loffler, F., Hawke, I., Meakin, C.A., & Burrows, A., "New open-source approaches to the modeling of stellar collapse and the formation of black holes," Astrophys. & Space Sci., 336, 151, 2011.

J.C. Dolence, A. Burrows, & J.W. Murphy, "Dimensional Dependence of the Hydrodynamics in Core-Collapse Supernovae," submitted to the Astrophysical Journal, 2012.

Wu | Xifan

Modeling functional piezoelectricity in perovskite superlattices with competing instabilities, Charles Swartz and Xifan Wu Phys. Rev. B 85, 054102 (2012)

Interface enhancement of spin-polar phonon coupling in perovskite multiferroic superlattices by Hongwei Wang, Lixin He and Xifan Wu European Physical Letters, In press

Wu | Ruqian

1. Y. N. Zhang, F. Hanke, V. Bortolani, M. Persson, and R. Q. Wu, ?Why sliding friction of Ne and Kr monolayers is so different on the Pb(111) surface?, Phys. Rev. Lett., 106, 236103 (2011).

2. J.S. Lee, J. T. Sadowski, H. Jang, J.H. Park, J. Hu, R.Q. Wu, J.Y. Kim and C.C. Kao, ?Magnetic Nanoparticles Trigger Spin Reorientation Transition in Ni/Fe/Ni/W(110)?, Phys. Rev. B 83, 144420

3. Z. Y. Li, Z. Q. Yang, S. Qiao, J. Hu and R. Q. Wu, ?Spin?orbit splitting in graphene on metallic substrates?, J. Phys.: Condens. Matter 23, 225502 (2011).

4. Y. Jiang, Y. N. Zhang, J.X. Cao, R. Q. Wu and W. Ho, ?Real-space imaging of Kondo screening in a two-dimensional Kondo lattice?, Science 333, 324 (2011).

5. C. Weeks, J. Hu, J. Alicea, M. Franz and R.Q. Wu, ?Engineering a robust quantum spin Hall state in graphene via adatom deposition?, Phys. Rev. X, 1, 021001 (2011).

6. D.D. Li, L. Zhao, R.Q. Wu, C. Ronning, and J.G. Lu, ?Temperature Dependent Photoconductance of Heavily Doped ZnO Nanowires?, Nano Research. 4, 1013 (2011).

7. Shengyong Qin, Tae-Hwan Kim, Wenjie Ouyang, Yanning Zhang, Hanno H. Weitering, Chih-Kang Shih, Arthur P. Baddorf, Ruqian Wu, and An-Ping Li, ?Metallic Conductance Stabilized by Interwire Coupling in Self-Assembled Quantum Wires?, Nano Letters, 12, 938 (2012).

8. W.D. Xing, J. Hu, S.C. Kung, K. Donavan, W.B. Yan, R.Q. Wu, and R. Penner, "A Chemically- Responsive Nanojunction within a Silver Nanowire", Nano Letters, 12, 1729 (2012).

9. C. Antoniak, H. C. Herper, Y. N. Zhang, A. Warland, T. Kachel, F. Stromberg, B. Krumme, C. Weis, K. Fauth, W. Keune, P. Entel, R.Q. Wu, J. Lindner, and H. Wende, ?Induced magnetism on silicon in Fe3Si quasi-Heusler compound?, Phys. Rev. B, 85, 214432 (2012).

Wu | Jianzhong

1. D. Henderson, S. Lamperski, Z. Jin, and J. Wu, "Density functional study of the double layer formed by a high density electrolyte", Journal of Physical Chemistry B, 115, 12911-12914,2011.

2. J. Wu, S.L. Zhao, J. Wu and D. Gao, "Separation of ssDNA with a 10-nucleotide resolution under a stretching force in microfluidic channels", Lab on Chip, 11, 4036-4040, 2011

3. J. Wu, T. Jiang, D. Jiang, Z. Jin, D. Henderson, "A classical density functional theory for interfacial layering of ionic liquids", Soft Matter, 7, 11222-11231, 2011.

4. S. Zhao and J. Wu, "Site-site direct correlation functions of bulk water", Molecular Physics, 109(21), 2553-2564, 2011.

5. S. Zhao, Z. Jin and J. Wu, "New theoretical method for rapid prediction of solvation free energy in water", Journal of Physical Chemistry B, 115, 6971-6975

6. Z. Jin, Y. P. Tang and J. Wu, "A perturbative density functional theory for square-well fluids", Journal of Chemical Physics, 134 (17), 174702, 2011.

7. E. R. A. Lima, T. Jiang and J. Wu, "A theoretical study of colloidal forces near amphiphilic polymer brushes", Colloids and Surfaces A, 384, 115-120 (2011).

8. D. Jiang, D. Meng and J. Wu "Density functional theory for differential capacitance of planar electric double layers in ionic liquids", Chemical Physics Letters, 504, 153?C158, 2011.

9. S. Zhao, J. Wu, D. Gao and J. Wu, "Gaussian fluctuation in end-tethered DNA chains", Journal of Chemical Physics, 134, 065103, 2011.

10. S. Zhao and J. Wu, "Self-consistent equations governing the dynamics of non- equilibrium colloidal systems", Journal of Chemical Physics, 134, 054514, 2011.

11. Z. Jin and J. Wu, "A Hybrid MC-DFT Method for Studying Multi-Dimensional Entropic Forces", Journal of Physical Chemistry B, 115 (6), 1450-1460, 2011.

12. Z. Jin, J. Kim, and J. Wu, ??Solvation and interaction between non-spherical nanoparticles in an athermal solvent: A comparison of results from morphometric thermodynamics, DFT and MC simulation??, Langmuir, 28 (17), 6997?C7006, 2012.

13. D. Henderson, J. Wu, ??Electrochemical properties of the double layer of an ionic liquid using a dimer model electrolyte and density functional theory??, Journal of Physical Chemistry B, 116, 2520-2525, 2012.

14. Z. Jin and J. Wu, ??Density functional theory for encapsidated polyelectrolytes??, Journal of Chemical Physics, 137(4):044905, 2012.

Wu | John

[1] Surendra Byna, Jerry Chou, Oliver Ruebel, Prabhat, Homa Karimabadi, William S. Daughton, Vadim Roytershteyn, E. Wes Bethel, Mark Howison, Ke-Jou Hsu, Kuan-Wu Lin, Arie Shoshani, Andrew Uselton, and Kesheng Wu. Parallel I/O, Analysis, and Visualization of a Trillion Particle Simulation. In Proceedings of SuperComputing 2012, November 2012.

[2] Prabhat Allen R. Sanderson, Brad Whitlock, Oliver Ruebel, Hank Childs, Gunther H. Weber and Kesheng Wu. A System for Query Based Analysis and Visualization. In Third International Eurovis Workshop on Visual Analytics EuroVA 2012, Vienna, Austria, June 2012. LBNL-5507E.

[3] E. Wes Bethel, David Leinweber, Oliver Ruebel, and Kesheng Wu. Federal market information tech- nology in the postflash crash era: Roles for supercomputing. The Journal of Trading, 7(2):9?25, 2012. http://dx.doi.org/10.3905/jot.2012.7.2.009.

[4] O. Ruebel, S. Byna, K. Wu, F. Li, M. Wehner, W. Bethel, et al. TECA: A parallel toolkit for extreme climate analysis. Procedia Computer Science, 9:866?876, 2012.

[5] Ichitaro Yamazaki and Kesheng Wu. A communication-avoiding thick-restart lanczos method on a distributed-memory system. In Euro-Par 2011: Parallel Processing Workshops, volume 7155 of Lecture Notes in Computer Science, pages 345?354, 2012.

[6] Prabhat, S. Byna, C. Paciorek, G. Weber, K. Wu, T. Yopes, M. F. Wehner, G. Ostrouchov, D. Pugmire, R. Strelitz, W. Collins, and E. W. Bethel. Pattern detection and extreme value analysis on large climate data. AGU Fall Meeting Abstracts, December 2011.

[7] R. Ryne, B. Austin, J. Byrd, J. Corlett, E. Esarey, C. G. R. Geddes, W. Leemans, X. Li, Prabhat, J. Qiang, O. Ruebel, J.-L. Vay, M. Venturini, K. Wu, B. Carlsten, D. Higdon, and N. Yampolsky. High performance computing in accelerator science: Past successes, future challenges. ASCR/BES Workshop on Data and Communications in Basic Energy Sciences: Creating a Pathway for Scientific Discovery, October 2011.

[8] Prabhat, S. Byna, C. Paciorek, G. Weber, K. Wu, T. Yopes, M. Wehner, W. Collins, G. Ostrouchov, R. Strelitz, and E. W. Bethel. Pattern detection and extreme value analysis on large climate data. DOE/BER Climate and Earth System Modeling PI Meeting, September 2011.

[9] E. W. Bethel, D. Leinweber, O. Ruebel, and K. Wu. Federal market information technology in the post flash crash era: Roles for supercomputing. In WHPCF, pages 23?30, New York, NY, USA, 2011. ACM.

[10] Suren Byna, Prabhat, Michael F. Wehner, and Kesheng Wu. Detecting atmospheric rivers in large climate datasets. In PDAC-11, 2011.

[11] J. Chou, K. Wu, O. Ruebel, M. Howison, J. Qiang, Prabhat, B. Austin, E. W. Bethel, R. D. Ryne, and A. Shoshani. Parallel index and query for large scale data analysis. In SC11, 2011.

[12] Jerry Chou, Kesheng Wu, and Prabhat. FastQuery: A general indexing and querying system for scientific data. In SSDBM, pages 573?574, 2011. http://dx.doi.org/10.1007/978-3-642-22351-8_42.

[13] Jerry Chou, Kesheng Wu, and Prabhat. FastQuery: A parallel indexing system for scientific data. In IASDS. IEEE, 2011. Preprint as LBNL-5315E.

[14] Jinoh Kim, Hasan Abbasi, Luis Chacon, Ciprian Docan, Scott Klasky, Qing Liu, Norbert Podhorszki, Arie Shoshani, and Kesheng Wu. Parallel in situ indexing for data-intensive computing. In LDAV, pages 65?72. IEEE, 2011.

Wu | Xifan

"Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice", accepted by Physical Review B.

Wuebbles | Donald

M. Markus, D. J. Wuebbles, X.-Z. Liang, K. Hayhoe, and d. A. R. Kristovich, Diagnostic analysis of future climate scenarios applied to urban flooding in the Chicago metropolitan area. Climatic Change, in press (2011)

K. O. Patten, V. G. Khamaganov, V. L. Orkin, S. L. Baughcum, and D. J. Wuebbles, 2-Bromo-3,3,3-Trifluoropropene: OH Reaction Rate Constant, IR Absorption Spectrum, Ozone Depletion Potentials and Global Warming Potentials, J. Geophys. Res., 116, D24307, 13 pp., doi:10.1029/2011JD016518 (2012)

X. Zhang, X. Shao, K. Hayhoe, and D. J. Wuebbles, Testing the structural stability of temporally dependent functional observations and application to climate projections. Electronic Journal of Statistics, in press (2011)

Xantheas | Sotiris

1. S. Yoo and S. S. Xantheas, "Enhancement of Hydrogen Storage Capacity in Hydrate Lattices", Chemical Physics Letters, 525-526, 13-18 (2012).

2. S. S. Xantheas, "Low-lying energy isomers and global minima of aqueous nanoclusters: Structures and corresponding spectroscopic features of the pentagonal dodecahedron (H2O)20 and (H3O)+(H2O)20", Special issue on "Nano-Thailand: Nanotechnology for A Sustainable World" (invited), Canadian Journal of Chemical Engineering 90, 843 (2012)

Xue | Yongqiang

Y. Xue, "Dissociation of water on Ti-decorated fullerene clusters", AIP Advances 2, 012163 (2012).

Y. Xue, "Water monomer interaction with gold nanoclusters from van der Waals density functional theory", J. Chem. Phys. 136, 024702 (2012).

A. Hmiel and Y. Xue, "Quantum confinement and surface relaxation effects in rutile TiO2 nanowires", Phys. Rev. B 85, 235461 (2012).

Yakobson | Boris

[1] Y. Liu , X. Zou, and B. I. Yakobson, ?Dislocations and Grain Boundaries in Two-Dimensional Boron Nitride?, ACS Nano 2012, 6 (8), pp 7053?7058

Yang | Chao

L. Lin, M. Chen, C. Yang and L. He, Accelerating Atomic Orbital-bsed Electronic Structure Calculation via Pole Expansion and Selected Inversion, submitted to Journal of Computational Physics, 2012

L. Lin and C. Yang, Elliptic preconditioners for accelerating the self consistent field iteration in Kohn-Sham density functional theory, submitted to SIAM J. Sci. Comp., 2012

L. Lin and L. Ying, Element orbitals for Kohn-Sham density functional theory, Phys. Rev. B, 85, 235144, 2012

L. Lin, L. Ying, J. Lu and W. E, Optimized local basis set for Kohn-Sham density functional theory, J. Comput. Phys 231, 4515, 2012.

L. Lin, L. Ying, J. Lu and W. E, Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation, J. Comput. Phys. 231, 2140, 2012.

Yang | Li

1. "Excitonic Effects on Optical Absorption Spectra of Doped Graphene", Li Yang, Nano Lett., 11, 3844 (2011).

2. "Many-Electron Effects on Optical Absorption Spectra of Strained Graphene", Yufeng Liang, Shouting Huang and Li Yang, J. Mater. Res. (Invited feature article), 27, 403-409 (2012).

Yao | Weiming

1. T. Aaltonen et al (CDF and D0 Collaboration), "Evidence for a particle produced in association with weak bosons and decaying to a bottom-antibottom quark pair in Higgs searches at the Tevatron." Phys. Rev. Lett. 109 071804(2012).

2. T. Aaltonen et al (CDF), "Combined search for the standard model Higgs boson decaying to a bb pair using the full CDF data set.", Phys. Rev. Lett. 109, 111802 (2012).

3. T. Aaltonen et al (CDF), "Search for the standard model Higgs boson decaying to a bb pair in events with one charged lepton and large missing transverse energy using the full CDF data set.", Phys. Rev. Lett. 109, 111804 (2012).

4. T. Aaltonen et al (CDF), "Search for the standard model Higgs boson produced in association with a W boson with 7.5 fb-1 integrated luminosity at CDF.", Phys. Rev. D86 032011 (2012).

Yelick | Katherine

[1] UPC Collectives Library 2.0, George Almasi, Paul Hargrove, Gabriel Tanase and Yili Zheng. Fifth Conference on Partitioned Global Address Space Programming Models (PGAS11), Oct 2011.

[2] Advanced Communication Techniques for Gyrokinetic Fusion Applications on Ultra-Scale Platforms; Robert Preissl, John Shalf, Alice Koniges, Nathan Wichmann, Bill Long, and Stephane Ethier; Fifth Conference on Partitioned Global Address Space Programming Models (PGAS11), Oct 2011.

[3] Hierarchical Work Stealing on Manycore Clusters; Seung-Jai Min, Costin Iancu and Katherine Yelick;Fifth Conference on Partitioned Global Address Space Programming Models (PGAS11), Oct 2011.

[4] Multithreaded Global Address Space Communication Techniques for Gyrokinetic Fusion Applications on Ultra-Scale Platforms,? Robert Preissl, LBNL; Nathan Wichmann, Bill Long, Cray Inc.; John Shalf, LBNL; Stephane Ethier, PPPL; Alice Koniges, LBNL. SC?11 (Supercomputing), Seattle, WA, Novemer 2011.

[5] Optimized Pre-Copy Live Migration for Memory Intensive Applications,? Khaled Ibrahim, Costin Iancu, Steven Hofmeyr and Eric Roman, LBNL. SC?11 (?Supercomputing?), Seattle, WA, November 2011.

[6] Efficient Data Race Detection for Distributed Memory Parallel Programs,? Chang-Seo Park, University of California, Berkeley; Paul Hargrove, Costin Iancu, LBNL; Koushik Sen, UC Berkeley. SC?11 (?Supercomputing?), Seattle, WA, Novemer 2011.

[7] S Hofmeyr, J Colmenares, J Kubiatowicz, C Iancu, ?Juggle: Addressing Extrinsic Load Imbalances in SPMD Applications on Multicore Computer?, Cluster Computing, 2012.

[8] Miao Luo, Dhabaleswar K. Panda, Khaled Z. Ibrahim, Costin Iancu, ?Congestion avoidance on manycore high performance computing systems?, International Conference on Supercomputing (ICS), 2012.

[9] Chang-Seo Park, Koushik Sen, Paul Hargrove, Costin Iancu, ?Efficient data race detection for distributed memory parallel programs?, Supercomputing (SC), 2011.

Yoon | Mina

1. K. Xiao, M. Yoon, A. Rondinone, A. Payzant, D. Geohegan, ?Metal-directed growth of single-crystal M-TCNQF4 organic nanowires with time-resolved, in situ x-day diffraction and first-principles theoretical studies?, J. Am. Chem. Soc. 134, 14353 (2012) (the article was highlighted on the J. Am. Chem. Soc. Cover and also selected as a spotlight article).

2. K. Lee, K. Berland, M. Yoon, S. Andersson, E. Schroeder, P. Hyldgaard and B. I Lundqvist, ?Benchmarking van der Waals density functionals with experimental data: potential energy curves for H2 molecules on Cu(111), (100), and (110) surfaces?
, J. Phys. Cond. Matt. (accepted, Sep. 2012).

3. G. F. Wu, W. G. Zhu, J. L. Wang, Z. Y. Zhang, ?Drastically enhanced H-2 flux through asymmetric quantum Pd films.?, Phys. Rev. B. 85, 235451 (2012).

4. K. H. Bevan, W. G. Zhu, G. M. Stocks, H. Guo, Z. Y. Zhang, ?Local fields in conductor surface electromigration: A first-principles study in the low-bias ballistic limit.?, Phys. Rev. B. 85, 235421 (2012).

5. J. Kim, A. A. Khajetoorians, W. G. Zhu, Z. Y. Zhang, C. K. Shih, ?Atomic scale control of catalytic process in oxidation of Pb thin films.?, Surface Science 606, 450 (2012).

6. M. H. Wu, Y. Gao, Z. Y. Zhang, X. C. Zeng, ?Edge-decorated graphene nanoribbons by scandium as hydrogen storage media.? Nanoscale 4, 915 (2012).

7. G. Li, V. R. Cooper, J. H. Cho, S. X. Du, H. J. Gao, Z. Y. Zhang, ?Self-assembly of molecular wires on H-terminated Si(100) surfaces driven by London dispersion forces.?, Phys. Rev. B. 84, 241406 (2011).

Yu | Hua-Gen

1. T.V. Tscherbul, H.-G. Yu, and A. Dalgarno, ?Sympathetic cooling of polyatomic molecules with S-state atoms in a magnetic trap,? Phys. Rev. Lett. 106, 073201 (2011).

2. W.-Q. Han, H.-G. Yu, Z. Liu, ?Convert graphene sheets to boron nitride and boron nitride-carbon sheets via a carbon-substitution reaction,? App. Phys. Lett. 98, 203112 (2011).

3. H.-G. Yu, ?An ab initio molecular dynamics study of the roaming mechanism of the H2 + HOC+ reaction,? Phys. Scripta 84, 028104 (2011).

4. H.-G. Yu, ?An optimal density functional theory method for GaN and ZnO,? Chem. Phys. Lett. 512, 231 (2011).

5. P.P. Dholabhai and H.-G. Yu, ?Exploring the ring opening pathways in the reaction of morpholinyl radicals with oxygen molecule,? J. Phys. Chem. A 116, 7123 (2012).

6. T.V. Tscherbul, T.A. Grinev, H.-G. Yu, A. Dalgarno, J. Klos, L. Ma and M.H. Alexander, ?Cold collisions of polyatomic molecular radicals with S-state atoms in a magnetic field: An ab initio study of He + CH2(X3B1),? J. Chem. Phys. (in press, 2012).

Zabaras | Nicholas

1. Ilias Bilionis and N. Zabaras, "Multi-output Local Gaussian Process Regression: Applications to Uncertainty Quantification", Journal of Computational Physics, Vol. 231, pp. 5718-5746, 2012.

2. Bin Wen and N. Zabaras, "A Multiscale Approach for Model Reduction of Random Microstructures", Computational Materials Science, Vol. 63, pp. 269-285, 2012.

Zhang | Guoping

1. G. P. Zhang, Charge and spin responses under pump-probe excitations in comparison with single pump excitations, Phys. Rev. B 85, 224407 (2012).

2. Kirsten Middleton, G. P. Zhang, Michael R. Nichols, and Thomas F. George, A comparative first-principles study of structural and electronic properties among memantine, amantadine and rimantadine, Molecular Physics: An International Journal at the Interface between Chemistry and Physics 110, 685-689 (2012).

3. M. S. Si and G. P. Zhang, Hot spin spots in the laser-induced demagnetization, AIP Advances 2, 012158 (2012).

4. G. P. Zhang, G. Lefkidis, W. Hubner and Y. Bai, Manipulating femtosecond magnetization in ferromagnets and molecular magnets through laser chirp, J. Appl. Phys.111, 07C508 (2012).

Zhang | Shengbai

1) D. West, Y. Y. Sun, H. Wang, J. Bang, and S. B. Zhang, ?Native defects in second-generation topological insulators: Effect of spin-orbit interaction on Bi2Se3?, Phys. Rev. B (Rapid Communication) 86, 121201 (2012).

2) D. West, Y. Y. Sun, and S. B. Zhang, ?Importance of the correct Fermi energy on the calculation of defect formation energies in semiconductors?, Appl. Phys. Lett. 101, 082105 (2012).

3) Y. Y. Sun, W. Y. Ruan, X. Gao, J. Bang, Y.-H. Kim, K. Lee, D. West, X. Liu, T.-L. Chan, M. Y. Chou, and S. B. Zhang, ?Phase diagram of graphene nanoribbons and band-gap bifurcation of Dirac fermions under quantum confinement?, Phys. Rev. B 85, 195464 (2012).

4) Y. Zhang, Y. Y. Sun, S. Du, H. Gao, and S. B. Zhang, ?Organic salts as super- high rate capability materials for lithium-ion batteries?, Appl. Phys. Lett. 100, 091905 (2012).

5) Y. Jiang, Y. Y. Sun, M. Chen, Y. Wang, Z. Li, C. Song, K. He, L. Wang, X. Chen, Q.-K. Xue, X. Ma, and S. B. Zhang, ?Fermi level tuning of epitaxial Sb2Te3 thin films on graphene by regulating intrinsic defects and substrate transfer doping?, Phys. Rev. Lett. 108, 066809 (2012).

Zhang | Bin

Bin Zhang Toward parton equilibration with improved parton interaction matrix elements Proceedings of the 11th International Conference on Nucleus-Nucleus Collisions, accepted.

Zhang | Lei

Yi Wang, James E. Saal, Pingping Wu, Jianjun Wang, Shunli Shang, Zi-Kui Liu, and Long-Qing Chen, ?First-principles lattice dynamics and heat capacity of BiFeO3″, Acta Mater. 59 (2011) 4229-4234. http://dx.doi.org/10.1016/j.actamat.2011.03.047

Zhang | Zhenyu

1. D. Xiao, W. G. Zhu, Y. Ran, N. Nagaosa, and S. Okamoto, "Interface engineering of quantum Hall effects in digital transition metal oxide heterostructures", Nature Commun. 2, 596 (2011).

2. G. F. Wu, W. G. Zhu, J. L. Wang, Z. Y. Zhang, "Drastically enhanced H-2 flux through asymmetric quantum Pd films", Phys. Rev. B. 85, 235451 (2012).

3. K. H. Bevan, W. G. Zhu, G. M. Stocks, H. Guo, Z. Y. Zhang, "Local fields in conductor surface electromigration: A first-principles study in the low-bias ballistic limit", Phys. Rev. B. 85, 235421 (2012).

4. J. Kim, A. A. Khajetoorians, W. G. Zhu, Z. Y. Zhang, C. K. Shih, "Atomic scale control of catalytic process in oxidation of Pb thin films", Surface Science 606, 450 (2012).

5. G. Li, V. R. Cooper, J. H. Cho, S. X. Du, H. J. Gao, Z. Y. Zhang, "Self-assembly of molecular wires on H-terminated Si(100) surfaces driven by London dispersion forces", Phys. Rev. B. 84, 241406 (2011).

Zheng | Linjin

R. Fitzpatrick, Theory of nonaxisymmetric vertical disruption events in tokamaks, Nucl. Fusion 51, 053007 (2011).

R. Fitzpatrick, Fundamentals of Magnetic Island Theory in Tokamaks, Fusion Science and Technology 59, 625 (2011).

F. Waelbroeck, Models for Sub-Alfvenic Magnetohydroynamics of Fusion Plasmas, Fusion Sci. Technol. 59, 499 (2011).

E. Y. Chen, H. L. Berk, B. N. Breizman, and L. J. Zheng, Free Boundary Toroidal Alfven Eigenmodes, Phys. Plasmas, 18, 052503 (2011).

Ge Wang, H. L. Berk, Simulation and theory of spontaneous TAE frequency sweeping, Nuclear Fusion 52, 094003 (2012).

G. Wang and H. L. Berk, Model for spontaneous frequency sweeping of an Alfven wave in a toroidal plasma, Communications in Nonlinear Science and Numerical Simulations 16, 2179 (2011).

A. Y. Aydemir, Nucl. Fusion 52, 063026 (2012).

Wendell Horton, Turbulent Transport in Magnetized Plasmas, Word Scientific, ISBN: 978-981-4383-53-0, 2012.

F. L. Waelbroeck and E. Tassi, A Compressible Hamiltonian Electromagnetic Gyrofluid Model, Commun. Nonlin. Sci. Num. Simul. 17, 2171 (2012).

X. R. Fu, W. Horton, W. L. Rowan, I. O. Bespamyantnov, S. Benkadda, C. L. Fiore, S. Futatani, and K. T. Liao, Turbulent Impuirty Transport Modeling for C-Mod, submitted to Physics of Plasma.

X. R. Fu, W. Horton, Y. Xiao, Z. Lin, A. K. Sen and V. Sokolov, Validation of ETG Turbulence in the Columbia Linear Machine, Physics of Plasmas 19, 032303 (2012).

L. J. Zheng, Overview of Magnetohydrodynamics Theory in Toroidal Plasma Confinement, INTECH, (2012).

L. J. Zheng, M. Kotschenreuther, and P. Valanju, Behavior of n=1 magnetohydrodynamic modes of infernal type at high-mode pedestal with plasma rotation, submitted to Physics of Plasma.

L. J. Zheng, Free boundary ballooning mode representation, submitted to Physics of Plasma.

G. Fuhr1, A. Monnier1, O. Agullo1, S. Benkadda1, P. Beyer1, X. Garbet, W. Horton, A. Marcus1, M. Muraglia4, A. Poy?e1, A. Sen, A. Smolyakov and F. Waelbroeck, Penetration of Resonant Magnetic Perturbations in Turbulent Edge Plasmas with Transport Barrier, IAEA-FEC, TH/P4-09 (2012).

P. C. Brady, H. J. Quevedo, P. M. Valanju,R. D. Bengtson, and T. Ditmire, ?Magnetized and collimated millimeter scale plasma jets with astrophysical relevance, Phys. Plasmas 19, 012121 (2012).

B. N. Breizman, V. N. Khudik, Real beads on virtual strings: charged particles on magnetic field lines, accepted, American Journal of Physics (2012).

L. Comisso, D. Grasso, E. Tassi, and F. L. Waelbroeck, Numerical investigation of a compressible gyrofluid model for collisionless magnetic reconnection, Physics of Plasmas 19, 042103 (2012).

M. Kotschenreuther, P. Valanju and S. Mahajan, Reprocessing Free Nuclear Fuel Production via Fusion Fission Hybrids, Fusion Engineering Design 87, 303 (2012).

M. K. Lilley, and B. N. Breizman, Convective transport of fast particles in dissipative plasmas near instability threshold, accepted, Nuclear Fusion (2012).

R. M. Nyqvist, M. K. Lilley, and B. N. Breizman, Adiabatic description of long range frequency sweeping, accepted to Nuclear Fusion (2012).

Y. Todo, H. L. Berk, and B. N. Breizman, Simulation of Alfven eigenmode bursts using a hybrid code for nonlinear magnetohydrodynamics and energetic particles, Nucl. Fusion 52, 033003 (2012).

R. E. Waltz and F. L. Waelbroeck, Gyrokinetic simulations with external resonant magnetic perturbations: Island torque and nonambipolar transport with plasma rotation, Physics of Plasmas 19, 032508 (2012).

Zhu | Ping

P. Zhu, C. C. Hegna, and C. R. Sovinec, Stabilizing effects of edge current density on pedestal instabilities, Phys. Plasmas 19, 032503 (2012).

Zyla | Piotr

J. Beringer et al. (Particle Data Group), Phys. Rev. D86, 010001 (2012)