NERSCPowering Scientific Discovery Since 1974

Recent NERSC User Publications in Major Journals (2016)


  • Erdemir, Ali, et al. "Carbon-based tribofilms from lubricating oils," Nature 536.7614 (2016) 67-71.
  • He, Yuan, et al. "Near-atomic resolution visualization of human transcription promoter opening." Nature 533.7603 (2016): 359-365. [MORE]
  • Liu, Shi, Ilya Grinberg, and Andrew M. Rappe. "Intrinsic ferroelectric switching from first principles." Nature 534.7607 (2016): 360-363.
  • Louder, Robert K., et al. "Structure of promoter-bound TFIID and model of human pre-initiation complex assembly." Nature (2016).
  • Paez-Espino, David, et al. "Uncovering Earth's virome." Nature (2016) 
  • Santisteban, Juan V. Hernández, et al. "An irradiated brown-dwarf companion to an accreting white dwarf." Nature 533.7603 (2016): 366-368.
  • Steinke, S., et al. "Multistage coupling of independent laser-plasma accelerators." Nature 530.7589 (2016): 190-193.


  • Baran Eren, Danylo Zherebetskyy, Laerte L. Patera, Cheng Hao Wu, Hendrik Bluhm, Cristina Africh, Lin-Wang Wang, Gabor A. Somorjai, and Miquel Salmeron, Activation of cu(111) surface by decomposition into nanoclusters driven by co adsorption, Science 351 (2016), no. 6272, 475–478
  • Chang, Guoqing, et al. "A strongly robust type II Weyl fermion semimetal state in Ta3S2." Science Advances 2.6 (2016): e1600295.
  • Hone, James, and Robert W. Carpick. "Slippery when dry." Science 348.6239 (2015): 1087-1088.
  • Liu, Yuanyue, Paul Stradins, and Su-Huai Wei. "Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier." Science advances 2.4 (2016): e1600069.
  • Saye, Robert. "Interfacial gauge methods for incompressible fluid dynamics."Science Advances 2.6 (2016): e1501869.

Proceedings of the National Academy of Sciences

  • Amarnath, Kapil, et al. "Multiscale model of light harvesting by photosystem II in plants." Proceedings of the National Academy of Sciences (2016): 201524999. [MORE]
  • Herron, Jeffrey A., Yoshitada Morikawa, and Manos Mavrikakis. "Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces." Proceedings of the National Academy of Sciences (2016): 201604590.
  • Huang, Shin-Ming, et al. "New type of Weyl semimetal with quadratic double Weyl fermions." Proceedings of the National Academy of Sciences (2016): 201514581.
  • Hudson, William H., et al. "Distal substitutions drive divergent DNA specificity among paralogous transcription factors through subdivision of conformational space." Proceedings of the National Academy of Sciences 113.2 (2016): 326-331.
  • Kang, Joohoon, et al. "Stable aqueous dispersions of optically and electronically active phosphorene." Proceedings of the National Academy of Sciences (2016): 201602215.
  • Liu, Yuanyue, Boris V. Merinov, and William A. Goddard. "Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals." Proceedings of the National Academy of Sciences 113.14 (2016): 3735-3739.
  • Miao, Yinglong, et al. "Accelerated structure-based design of chemically diverse allosteric modulators of a muscarinic G protein-coupled receptor." Proceedings of the National Academy of Sciences 113.38 (2016): E5675-E5684.
  • Miao, Yinglong, and J. Andrew McCammon. "Graded activation and free energy landscapes of a muscarinic G-protein–coupled receptor." Proceedings of the National Academy of Sciences (2016): 201614538.
  • Plauck, Anthony, et al. "Active sites and mechanisms for H2O2 decomposition over Pd catalysts." Proceedings of the National Academy of Sciences 113.14 (2016): E1973-E1982.

Journal of the American Chemical Society

  • Chauhan, Vikas, Sanjubala Sahoo, and Shiv N. Khanna. "Ni9Te6 (PEt3) 8C60 is a Superatomic Superalkali Superparamagnetic Cluster Assembled Material (S3-CAM)." Journal of the American Chemical Society (2016).
  • Cheng, Tao; Xiao, Hai; and Goddard, William III. "Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water, Journal of the American Chemical Society (2016).
  • Fishman, Zachary S., et al. "The Fundamental Role of Oxygen Stoichiometry in Controlling the Band Gap and Reactivity of Cupric Oxide Nanosheets." Journal of the American Chemical Society (2016).
  • Ke R. Yang, Adam J. Matula, Gihan Kwon, Jiyun Hong, Stafford W. Sheehan, Julianne M.Thomsen, Gary W. Brudvig, Robert H. Crabtree, David M. Tiede, Lin X. Chen, and Victor S. Batista, Solution structures of highly active molecular ir water-oxidation catalysts from density functional theory combined with high-energy x-ray scattering and exafs spectroscopy, Journal of the American Chemical Society 0 (0), no. 0, null, PMID: 27087202.
  • Li, Shengju, et al. "Smelling Sulfur: Copper and Silver Regulate the Response of Human Odorant Receptor OR2T11 to Low Molecular Weight Thiols." Journal of the American Chemical Society (2016).
  • Liao, Weiqiang, et al. "Fabrication of Efficient Low-Bandgap Perovskite Solar Cells by Combining Formamidinium Tin Iodide with Methylammo-nium Lead Iodide." Journal of the American Chemical Society (2016).
  • Mironenko, Alexander V., and Dionisios G. Vlachos. "Conjugation-driven “Reverse Mars-van Krevelen”-type Radical Mechanism for Low Temperature CO Bond Activation." Journal of the American Chemical Society (2016).
  • Schwierz, Nadine, et al. "Dynamics of Seeded Aβ40-Fibril Growth from Atomistic Molecular Dynamics Simulations: Kinetic Trapping and Reduced Water Mobility in the Locking Step." Journal of the American Chemical Society (2016).
  • Setvin, Martin, et al. "Following the Reduction of Oxygen on TiO2 Anatase (101) Step by Step." Journal of the American Chemical Society (2016).
  • Xie, Changjian, et al. "Nonadiabatic Tunneling in Photodissociation of Phenol." Journal of the American Chemical Society (2016).
  • Yang, Ke R., et al. "Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy." Journal of the American Chemical Society 138.17 (2016): 5511-5514.

Chemical Reviews

  • Cisneros, Gerardo Andrés, et al. "Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions." Chemical reviews(2016).
  • LeVine, Michael V., et al. "Allosteric mechanisms of molecular machines at the membrane: transport by sodium-coupled symporters." Chemical reviews(2016).

Physical Review Letters

  • Adamczyk, L., et al. "Centrality and Transverse Momentum Dependence of Elliptic Flow of Multistrange Hadrons and ϕ Meson in Au+ Au Collisions at s N N= 200 GeV." Physical review letters 116.6 (2016): 062301.
  • Adamczyk, L., et al. "Measurement of the Transverse Single-Spin Asymmetry in p↑+ p→ W±/Z 0 at RHIC." Physical review letters 116.13 (2016): 132301.
  • Antipov, Andrey E., Qiaoyuan Dong, and Emanuel Gull. "Voltage quench dynamics of a Kondo system." Physical Review Letters 116.3 (2016): 036801.
  • Agrawal, Anupriya, Dvora Perahia, and Gary S. Grest. "Cluster Morphology-Polymer Dynamics Correlations in Sulfonated Polystyrene Melts: Computational Study." Physical Review Letters 116.15 (2016): 158001.
  • Boughezal, Radja, et al. "Z-Boson Production in Association with a Jet at Next-To-Next-To-Leading Order in Perturbative QCD." Physical Review Letters 116.15 (2016): 152001.
  • Bulgac, Aurel, et al. "Induced Fission of Pu 240 within a Real-Time Microscopic Framework." Physical Review Letters 116.12 (2016): 122504.
  • Chang, Guoqing, et al. "Signatures of Fermi Arcs in the Quasiparticle Interferences of the Weyl Semimetals TaAs and NbP." Physical review letters 116.6 (2016): 066601.
  • Chen, C-C, et al. "Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model." Physical Review Letters 117 (2016): 096405.
  • Dong, Liang, et al. "Two-Dimensional π-Conjugated Covalent-Organic Frameworks as Quantum Anomalous Hall Topological Insulators." Physical Review Letters 116.9 (2016): 096601.
  • Eckstein, Martin, et al. "Direct Imaging of Transient Fano Resonances in N 2 Using Time-, Energy-, and Angular-Resolved Photoelectron Spectroscopy."Physical review letters 116.16 (2016): 163003.
  • Granberg, F., et al. "Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys." Physical Review Letters 116.13 (2016): 135504.
  • Kang, Zhaofeng, P. Ko, and Jinmian Li. "New Physics Opportunities in the Boosted Di-Higgs-Boson Plus Missing Transverse Energy Signature." Physical review letters 116.13 (2016): 131801.
  • Lapoux, V., et al. "Radii and Binding Energies in Oxygen Isotopes: A Challenge for Nuclear Forces." Physical Review Letters 117.5 (2016): 052501.
  • Pueschel, M. J., et al. "Stellarator Turbulence: Subdominant Eigenmodes and Quasilinear Modeling." Physical review letters 116.8 (2016): 085001.
  • A. A. Sonzogni, E. A. McCutchan, T. D. Johnson, and P. Dimitriou, Effects of fission yield data in the calculation of antineutrino spectra for 235U(n, fission) at thermal and fast neutron energies, Phys. Rev. Lett. 116 (2016), 132502.
  • Takashi Mori, Tomotaka Kuwahara, and Keiji Saito, Rigorous bound on energy absorption and generic relaxation in periodically driven quantum systems, Phys. Rev. Lett. 116 (2016), 120401.
  • Hiroki Isobe and Naoto Nagaosa, Coulomb interaction effect in weyl fermions with tilted energy dispersion in two dimensions, Phys. Rev. Lett. 116 (2016), 116803.
  • Vecchio, I. Lo, et al. "Fermi Surface of Metallic V 2 O 3 from Angle-Resolved Photoemission: Mid-level Filling of e g π Bands." Physical Review Letters 117.16 (2016): 166401.

Advanced Materials

  • Cho, Soo‐Yeon, et al. "Superior Chemical Sensing Performance of Black Phosphorus: Comparison with MoS2 and Graphene." Advanced Materials(2016).
  • Ke, Weijun, et al. "Employing Lead Thiocyanate Additive to Reduce the Hysteresis and Boost the Fill Factor of Planar Perovskite Solar Cells."Advanced Materials (2016).
  • Liu, Zhiqi, et al. "Epitaxial growth of intermetallic MnPt films on oxides and large exchange bias." Advanced Materials 28.1 (2016): 118-123.

Nano Letters

  • Cao, Ting, et al. "Gate Switchable Transport and Optical Anisotropy in 90° Twisted Bilayer Black Phosphorus." Nano Letters 16.9 (2016): 5542-5546.
  • Capozzi, Brian, et al. "Mapping the Transmission Function of Single-Molecule Junctions." Nano letters (2016).
  • Dasog, Mita, et al. "Profiling Photoinduced Carrier Generation in Semiconductor Microwire Arrays via Photoelectrochemical Metal Deposition." Nano Letters (2016).
  • Lei, Shuang-Ying, et al. "Stacking fault enriching the electronic and transport properties of few-layer phosphorenes and black phosphorus." Nano Letters (2016).
  • Li, Yajing, et al. "Interplay of bias-driven charging and the vibrational stark effect in molecular junctions." Nano letters 16.2 (2016): 1104-1109.
  • Liu, Yuanyue, Hai Xiao, and William A. Goddard III. "Two-dimensional Halide Perovskites: Tuning Electronic Activities of Defects." Nano Letters (2016).
  • Hu, Wei, et al. "Edge-Modified Phosphorene Nanoflake Heterojunctions as Highly Efficient Solar Cells." Nano letters 16.3 (2016): 1675-1682.
  • Penev, Evgeni S., Alex Kutana, and Boris I. Yakobson. "Can two-dimensional boron superconduct?." Nano Letters (2016). [MORE]
  • Yu, Liping, Adrienn Ruzsinszky, and John P. Perdew. "Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift." Nano letters 16.4 (2016): 2444-2449.
  • Yang, Jihui, et al. "Two-dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction." Nano letters (2016).
  • Sai Gautam, Gopalakrishnan, et al. "Role of structural H2O in intercalation electrodes: the case of Mg in nano-crystalline Xerogel-V2O5." Nano Letters (2016).
  • Sakai, Yuki, Alex J. Lee, and James R. Chelikowsky. "First-principles atomic force microscopy image simulations with density embedding theory." Nano Letters (2016).
  • Xia, Younan, et al. "Synthesis and Characterization of Ru Cubic Nanocages with a Face-Centered-Cubic (fcc) Structure by Templating with Pd Nanocubes." Nano Letters (2016).

ACS Nano

  • Bian, Guang, et al. "Engineering Electronic Structure of a Two-Dimensional Topological Insulator Bi (111) Bilayer on Sb Nanofilms by Quantum Confinement Effect." ACS nano 10.3 (2016): 3859-3864.
  • Choudhuri, Jyoti Roy, et al. "Dynamic Response in Nanoelectrowetting on a Dielectric." ACS nano 10.9 (2016): 8536-8544.
  • Lee, Jihang, et al. "Tuning ionic transport in memristive devices by graphene with engineered nanopores." ACS nano (2016).
  • Lin, Junhao, et al. "Structural Flexibility and Alloying in Ultrathin Transition-metal Chalcogenide Nanowires." ACS nano (2016).
  • Li, Huashan, et al. "Towards the Ultimate Limit of Connectivity in Quantum Dots with High Mobility and Clean Gaps." ACS nano (2016).
  • Li, Qianqian, et al. "Electrochemistry of Selenium with Sodium and Lithium: Kinetics and Reaction Mechanism." ACS nano 10.9 (2016): 8788-8795.
  • Phan, Anh, et al. "Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores." ACS nano (2016).
  • Rezvantalab, Hossein, and Shahab Shojaei-Zadeh. "Tilting and Tumbling of Janus Nanoparticles at Sheared Interfaces." ACS Nano (2016).
  • Sang, Xiahan, et al. "Atomic Defects in Monolayer Titanium Carbide (Ti3C2Tx) MXene." ACS nano (2016).
  • Widmer-Cooper, Asaph, and Phillip L. Geissler. "Ligand-Mediated Interactions Between Nanoscale Surfaces Depend Sensitively and Non-Linearly on Temperature, Facet Dimensions, and Ligand Coverage." ACS nano (2016).
  • Zheng, Hao, et al. "Atomic Scale Visualization of Quantum Interference on a Weyl Semimetal Surface by Scanning Tunneling Microscopy’." ACS nano (2016).

Astrophysical Journal

  • Aartsen, M. G., et al. "THE SEARCH FOR TRANSIENT ASTROPHYSICAL NEUTRINO EMISSION WITH ICECUBE-DEEPCORE." The Astrophysical Journal 816.2 (2016): 75.
  • Aartsen, M. G., et al. "Anisotropy in Cosmic-Ray Arrival Directions in the Southern Hemisphere Based on Six Years of Data from the IceCube Detector." The Astrophysical Journal 826.2 (2016): 220.
  • Bellm, Eric C., et al. "PROPERTIES AND EVOLUTION OF THE REDBACK MILLISECOND PULSAR BINARY PSR J2129–0429." The Astrophysical Journal 816.2 (2016): 74.
  • Deason, Alis J., Yao-Yuan Mao, and Risa H. Wechsler. "The Eating Habits of Milky Way-mass Halos: Destroyed Dwarf Satellites and the Metallicity Distribution of Accreted Stars." The Astrophysical Journal 821.1 (2016): 5.
  • Gnedin, Nickolay Y. "Cosmic Reionization On Computers: Numerical and Physical Convergence." The Astrophysical Journal 821.1 (2016): 50.
  • Kasliwal, M. M., et al. "iPTF Search for an Optical Counterpart to Gravitational-wave Transient GW150914." The Astrophysical Journal Letters824.2 (2016): L24.
  • Sorini, Daniele, et al. "MODELING THE Lyα FOREST IN COLLISIONLESS SIMULATIONS." The Astrophysical Journal 827.2 (2016): 97.

Nature Chemistry

  • Herlihy, David M., et al. "Detecting the oxyl radical of photocatalytic water oxidation at an n-SrTiO3/aqueous interface through its subsurface vibration." Nature Chemistry (2016).
  • Seo, Dong-Hwa, et al. "The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials, Nature Chemistry (2016). [MORE]
  • Sun, Jianwei, et al. "Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional." Nature Chemistry (2016).
  • Sutton, Jonathan E., et al. "Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling." Nature Chemistry (2016).

Nature Communications

  • Banerjee, Debasis, et al. "Metal-organic framework with optimally selective xenon adsorption and separation." Nature communications 7 (2016). [MORE]
  • Berman, Diana, et al. "Metal-induced rapid transformation of diamond into single and multilayer graphene on wafer scale." Nature Communications 7 (2016).
  • Bian, Guang, et al. "Topological nodal-line fermions in spin-orbit metal PbTaSe2." Nature communications 7 (2016).
  • Chang, Tay-Rong, et al. "Prediction of an arc-tunable Weyl Fermion metallic state in MoxW1-xTe2." Nature communications 7 (2016).
  • Davy, Richard, and Igor Esau. "Differences in the efficacy of climate forcings explained by variations in atmospheric boundary layer depth." Nature Communications 7 (2016).
  • Deshmukh, Sanket A., et al. "Water ordering controls the dynamic equilibrium of micelle–fibre formation in self-assembly of peptide amphiphiles." Nature Communications 7 (2016): 12367.
  • Eloe-Fadrosh, Emiley A., et al. "Global metagenomic survey reveals a new bacterial candidate phylum in geothermal springs." Nature communications 7 (2016).
  • Gali, Adam, et al. "Electron-vibration coupling induced renormalization in the photoemission spectrum of diamondoids." Nature Communications 7 (2016).
  • Hiebel, Fanny, et al. "Self-assembly of acetate adsorbates drives atomic rearrangement on the Au (110) surface." Nature Communications 7 (2016): 13139.
  • Lee, Mal-Soon, et al. "Impeding 99Tc (IV) mobility in novel waste forms." Nature Communications 7 (2016).
  • Meehl, Gerald A., Aixue Hu, and Haiyan Teng. "Initialized decadal prediction for transition to positive phase of the Interdecadal Pacific Oscillation." Nature communications 7 (2016).
  • Mefford, J. Tyler, et al. "Water electrolysis on La1-xSrxCoO3-[delta] perovskite electrocatalysts." Nature Communications 7 (2016).
  • Meyer, Peter A., et al. "Data publication with the structural biology data grid supports live analysis." Nature communications 7 (2016).
  • Vattré, A., et al. "Non-random walk diffusion enhances the sink strength of semicoherent interfaces." Nature communications 7 (2016).
  • Wang, Fenggong, et al. "Substantial bulk photovoltaic effect enhancement via nanolayering." Nature Communications 7 (2016)
  • Zhao, Yiming, et al. "Augmenting drug-carrier compatibility improves tumour nanotherapy efficacy." Nature Communications 7 (2016).
  • Zhuang, Zhongbin, et al. "Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte." Nature communications 7 (2016).

Nature Geoscience

  •  Meehl, Gerald A., et al. "Antarctic sea-ice expansion between 2000 and 2014 driven by tropical Pacific decadal climate variability." Nature Geoscience(2016).

Nature Materials

  • Selcuk, Sencer, and Annabella Selloni. "Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces." Nature Materials (2016).
  • Wang, Z., et al. "Tailoring the nature and strength of electron-phonon interactions in the SrTiO3 (001) 2D electron liquid." Nature Materials (2016).
  • Wang, Z. F., et al. "Topological edge states in a high-temperature superconductor FeSe/SrTiO3 (001) film." Nature Materials (2016).

Nature Microbiology

  • Eloe-Fadrosh, Emiley A., et al. "Metagenomics uncovers gaps in amplicon-based detection of microbial diversity." Nature Microbiology 1 (2016): 15032.

Nature Nanotechnology

  • Hao, Yufeng, et al. "Oxygen-activated growth and bandgap tunability of large single-crystal bilayer graphene." Nature nanotechnology (2016).

Nature Physics

  • Barja, Sara, et al. "Charge density wave order in 1D mirror twin boundaries of single-layer MoSe2." Nature Physics (2016).

Physical Review D

  • Albert, J. B., et al. "First search for Lorentz and C P T violation in double beta decay with EXO-200." Physical Review D 93.7 (2016): 072001.
  • Aartsen, M. G., et al. "Search for astrophysical tau neutrinos in three years of IceCube data." Physical Review D 93.2 (2016): 022001.
  • Bazavov, A., et al. "Polyakov loop in 2+ 1 flavor QCD from low to high temperatures." Physical Review D 93.11 (2016): 114502.
  • Detmold, William, and Stefan Meinel. "Λ b→ Λ ℓ+ ℓ− form factors, differential branching fraction, and angular observables from lattice QCD with relativistic b quarks." Physical Review D 93.7 (2016): 074501.
  • Dusling, Kevin, Prithwish Tribedy, and Raju Venugopalan. "Energy dependence of the ridge in high multiplicity proton-proton collisions." Physical Review D 93.1 (2016): 014034.
  • Engelhardt, M., et al. "Lattice QCD study of the Boer-Mulders effect in a pion." Physical Review D 93.5 (2016): 054501.
  • Liu, Adrian, et al. "Eliminating the optical depth nuisance from the CMB with 21 cm cosmology." Physical Review D 93.4 (2016): 043013.
  • Mace, Mark, Sören Schlichting, and Raju Venugopalan. "Off-equilibrium sphaleron transitions in the glasma." Physical Review D 93.7 (2016): 074036.
  • Schaan, Emmanuel, et al. "Evidence for the kinematic Sunyaev-Zel’dovich effect with the Atacama Cosmology Telescope and velocity reconstruction from the Baryon Oscillation Spectroscopic Survey." Physical Review D 93.8 (2016): 082002.

Physical Review B

  • Bian, Guang, et al. "Drumhead surface states and topological nodal-line fermions in TlTaSe 2." Physical Review B 93.12 (2016): 121113.
  • Brown-Altvater, Florian, Tonatiuh Rangel, and Jeffrey B. Neaton. "Ab initio phonon dispersion in crystalline naphthalene using van der Waals density functionals." Physical Review B 93.19 (2016): 195206.
  • Chen, Hanghui, and Andrew J. Millis. "Phase diagram of Sr 1− x Ba x MnO 3 as a function of chemical doping, epitaxial strain, and external pressure." Physical Review B 94.16 (2016): 165106.
  • Chen, Wei, et al. "Dual role of Fe dopants in enhancing stability and charge transfer in (Li 0.8 Fe 0.2) OHFeSe superconductors." Physical Review B 93.6 (2016): 064517.
  • Chuang, Feng-Chuan, et al. "Prediction of two-dimensional topological insulator by forming a surface alloy on Au/Si (111) substrate." Physical Review B 93.3 (2016): 035429.
  • Coh, Sinisa, et al. "Proposal for a bulk material based on a monolayer FeSe on SrTiO 3 high-temperature superconductor." Physical Review B 93.24 (2016): 245138.
  • Ding, Jun, Mark Asta, and Robert O. Ritchie. "Anomalous structure-property relationships in metallic glasses through pressure-mediated glass formation."Physical Review B 93.14 (2016): 140204.
  • Gao, Weiwei, et al. "Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects." Physical Review B 93.8 (2016): 085202.
  • Glavic, Artur, et al. "Constructing a magnetic handle for antiferromagnetic manganites." Physical Review B 93.14 (2016): 140413.
  • Gomes, Niladri, et al. "Coulomb-enhanced superconducting pair correlations and paired-electron liquid in the frustrated quarter-filled band." Physical Review B 93.16 (2016): 165110.
  • Huang, Cheng-Yi, et al. "Hedgehog spin texture and competing orders associated with strains on the surface of a topological crystalline insulator."Physical Review B 93.20 (2016): 205304.
  • Hung, Linda, et al. "Excitation spectra of aromatic molecules within a real-space G W-BSE formalism: Role of self-consistency and vertex corrections." Physical Review B 94.8 (2016): 085125.
  • Jenkins, G. S., et al. "Three-dimensional Dirac cone carrier dynamics in Na 3 Bi and Cd 3 As 2." Physical Review B 94.8 (2016): 085121.
  • Kolesnikov, Alexander I., et al. "Pressure effect on hydrogen tunneling and vibrational spectrum in α-Mn." Physical Review B 94.13 (2016): 134301.
  • Li, Guo, et al. "Energy level alignment of self-assembled linear chains of benzenediamine on Au (111) from first principles." Physical Review B 93.12 (2016): 125429.
  • Li, Wei, et al. "Submonolayer Ag films on Fe (100): A first-principles analysis of energetics controlling adlayer thermodynamics and kinetics." Physical Review B 93.15 (2016): 155416.
  • Melnick, Corey, and Massoud Kaviany. "Phonovoltaic. II. Tuning band gap to optical phonon in graphite." Physical Review B 93.12 (2016): 125203.
  • Mishra, Rohan, et al. "Towards spin-polarized two-dimensional electron gas at a surface of an antiferromagnetic insulating oxide." Physical Review B 94.4 (2016): 045123.
  • Mukhopadhyay, S., L. Lindsay, and D. S. Parker. "Optic phonon bandwidth and lattice thermal conductivity: The case of L i 2 X (X= O, S, Se, Te)."Physical Review B 93.22 (2016): 224301.
  • Naghibolashrafi, N., et al. "Synthesis and characterization of Fe-Ti-Sb intermetallic compounds: Discovery of a new Slater-Pauling phase." Physical Review B 93.10 (2016): 104424.
  • O'Neal, K. R., et al. "Pressure-induced structural transition in copper pyrazine dinitrate and implications for quantum magnetism." Physical Review B 93.10 (2016): 104409.
  • Petousis, Ioannis, et al. "Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index." Physical Review B 93.11 (2016): 115151.
  • Rangel, Tonatiuh, et al. "Structural and excited-state properties of oligoacene crystals from first principles." Physical Review B 93.11 (2016): 115206.
  • Souto-Casares, Jaime, Masahiro Sakurai, and James R. Chelikowsky. "Structural and magnetic properties of large cobalt clusters." Physical Review B 93.17 (2016): 174418.
  • Valenza, Ryan A., and Gerald T. Seidler. "Warm dense crystallography."Physical Review B 93.11 (2016): 115135. [MORE]
  • Van Dyke, John S., JC Séamus Davis, and Dirk K. Morr. "Differential conductance and defect states in the heavy-fermion superconductor CeCoIn 5." Physical Review B 93.4 (2016): 041107.
  • Wang, Hui, et al. "Possibility of realizing quantum spin Hall effect at room temperature in stanene/A l 2 O 3 (0001)." Physical Review B 94.3 (2016): 035112.
  • Wang, Na, et al. "Stability investigations on the non-vdW-exfoliated surfaces of the topological insulator Bi 2 Te 3: A first-principles study." Physical Review B 93.11 (2016): 115306.
  • Zheng, Fan, et al. "Substantial optical dielectric enhancement by volume compression in LiAsSe 2." Physical Review B 93.19 (2016): 195210.
  • Zhu, Zhen, Hartwin Peelaers, and Chris G. Van de Walle. "Hydrogen intercalation in MoS 2." Physical Review B 94.8 (2016): 085426.

Monthly Notices of the Royal Astronomical Society

  • Kitaura, Francisco-Shu, et al. "The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: mock galaxy catalogues for the BOSS Final Data Release." Monthly Notices of the Royal Astronomical Society 456.4 (2016): 4156-4173.
  • Inoue, Shigeki, et al. "Non-linear violent disc instability with high Toomre's Q in high-redshift clumpy disc galaxies." Monthly Notices of the Royal Astronomical Society 456.2 (2016): 2052-2069.
  • Parrent, J. T., et al. "Comparative analysis of SN 2012dn optical spectra: days− 14 to+ 114." Monthly Notices of the Royal Astronomical Society 457.4 (2016): 3702-3723.

Astronomy & Astrophysics

  • Raichoor, A., et al. "The SDSS-IV extended Baryon Oscillation Spectroscopic Survey: selecting emission line galaxies using the Fisher discriminant."Astronomy & Astrophysics 585 (2016): A50.
  • Taddia, F., et al. "Metallicity from Type II supernovae from the (i) PTF."Astronomy & Astrophysics 587 (2016): L7.

Chemical Reviews

  • LeVine, Michael V., et al. "Allosteric Mechanisms of Molecular Machines at the Membrane: Transport by Sodium-Coupled Symporters." Chemical reviews (2016).

Chemical Communications

  • Brennan, Bradley J., et al. "Molecular titanium–hydroxamate complexes as models for TiO 2 surface binding." Chemical Communications 52.14 (2016): 2972-2975.


  • Askerka, Mikhail, et al. "S3 State of the O2-Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS, and Femtosecond X-ray Diffraction." Biochemistry 55.7 (2016): 981-984.
  • LeVine, Michael V., et al. "Role of Annular Lipids in the Functional Properties of Leucine Transporter LeuT Proteomicelles." Biochemistry 55.6 (2016): 850-859.
  • Vinyard, David J., et al. "Ammonia binding in the second coordination sphere of the oxygen-evolving complex of Photosystem II." Biochemistry (2016).

Physics of Plasmas

  • Akçay, Cihan, et al. "A two-fluid study of oblique tearing modes in a force-free current sheet." Physics of Plasmas (1994-present) 23.1 (2016): 012112.
  • Bao, J., et al. "Nonlinear electromagnetic formulation for particle-in-cell simulation of lower hybrid waves in toroidal geometry." Physics of Plasmas (1994-present) 23.6 (2016): 062501.
  • Berry, L. A., et al. "A generalized plasma dispersion function for electron damping in tokamak plasmas." Physics of Plasmas (1994-present) 23.10 (2016): 102504.
  • Chen, Y., et al. "Gyrokinetic-ion drift-kinetic-electron simulation of the (m= 2, n= 1) cylindrical tearing mode." Physics of Plasmas (1994-present) 23.5 (2016): 056101.
  • Cheng, Junyi, et al. "Gyrokinetic particle simulation of fast-electron driven beta-induced Aflvén eigenmode." Physics of Plasmas (1994-present) 23.5 (2016): 052504.
  • Chowdhury, J., et al. "Particle-in-cell δf gyrokinetic simulations of the microtearing mode." Physics of Plasmas (1994-present) 23.1 (2016): 012513.
  • Dorf, M. A., et al. "Continuum kinetic modeling of the tokamak plasma edge."Physics of Plasmas (1994-present) 23.5 (2016): 056102.
  • Ernst, D. R., et al. "Role of density gradient driven trapped electron mode turbulence in the H-mode inner core with electron heating." Physics of Plasmas (1994-present) 23.5 (2016): 056112.
  • Fulton, D. P., et al. "Gyrokinetic simulation of driftwave instability in field-reversed configuration." Physics of Plasmas (1994-present) 23.5 (2016): 056111.
  • Fulton, D. P., et al. "Gyrokinetic particle simulation of a field reversed configuration." Physics of Plasmas (1994-present) 23.1 (2016): 012509.
  • Hager, Robert, and C. S. Chang. "Gyrokinetic neoclassical study of the bootstrap current in the tokamak edge pedestal with fully non-linear Coulomb collisions." Physics of Plasmas (1994-present) 23.4 (2016): 042503.
  • Howard, N. T., et al. "Multi-scale gyrokinetic simulations: Comparison with experiment and implications for predicting turbulence and transport." Physics of Plasmas (1994-present) 23.5 (2016): 056109.
  • Innocenti, M. E., et al. "Study of electric and magnetic field fluctuations from lower hybrid drift instability waves in the terrestrial magnetotail with the fully kinetic, semi-implicit, adaptive multi level multi domain method." Physics of Plasmas (1994-present) 23.5 (2016): 052902.
  • Landreman, Matt, and Allen H. Boozer. "Efficient magnetic fields for supporting toroidal plasmas." Physics of Plasmas (1994-present) 23.3 (2016): 032506.
  • Meneghini, O., et al. "Integrated fusion simulation with self-consistent core-pedestal coupling." Physics of Plasmas (1994-present) 23.4 (2016): 042507.
  • Navarro, Alejandro Bañón, et al. "Comparisons between global and local gyrokinetic simulations of an ASDEX Upgrade H-mode plasma." Physics of Plasmas (1994-present) 23.4 (2016): 042312.
  • Navarro, Alejandro Bañón, Bogdan Teaca, and Frank Jenko. "The anisotropic redistribution of free energy for gyrokinetic plasma turbulence in a Z-pinch."Physics of Plasmas (1994-present) 23.4 (2016): 042301.
  • Pan, Q., D. Told, and F. Jenko. "Fully nonlinear δf gyrokinetics for scrape-off layer parallel transport." Physics of Plasmas (1994-present) 23.10 (2016): 102302.
  • Roberds, N. A., et al. "Simulations of sawtoothing in a current carrying stellarator." Physics of Plasmas (1994-present) 23.9 (2016): 092513.
  • Staebler, G. M., et al. "The role of zonal flows in the saturation of multi-scale gyrokinetic turbulence." Physics of Plasmas (1994-present) 23.6 (2016): 062518.
  • Steinke, Sven, et al. "Staging of laser-plasma accelerators." Physics of Plasmas (1994-present) 23.5 (2016): 056705.
  • Sung, C., et al. "Quantitative comparison of electron temperature fluctuations to nonlinear gyrokinetic simulations in C-Mod Ohmic L-mode discharges."Physics of Plasmas (1994-present) 23.4 (2016): 042303.

Journal of Computational Physics

  • Germaschewski, Kai, et al. "The Plasma Simulation Code: A modern particle-in-cell code with patch-based load-balancing." Journal of Computational Physics 318 (2016): 305-326.
  • Hager, Robert, et al. "A fully non-linear multi-species Fokker–Planck–Landau collision operator for simulation of fusion plasma." Journal of Computational Physics 315 (2016): 644-660.
  • Sovinec, C. R. "Stabilization of numerical interchange in spectral-element magnetohydrodynamics." Journal of Computational Physics 319 (2016): 61-78.
  • Yu, Peicheng, et al. "Enabling Lorentz boosted frame particle-in-cell simulations of laser wakefield acceleration in quasi-3D geometry." Journal of Computational Physics 316 (2016): 747-759.

Biophysical Journal

  •  Bowerman, Samuel, and Jeff Wereszczynski. "Effects of MacroH2A and H2A. Z on Nucleosome Dynamics as Elucidated by Molecular Dynamics Simulations." Biophysical journal 110.2 (2016): 327-337.
  • Luo, Yun, Angelo R. Rossi, and Andrew L. Harris. "Computational Studies of Molecular Permeation through Connexin26 Channels." Biophysical journal110.3 (2016): 584-599.
  • Towse, Clare-Louise, et al. "Insights into Unfolded Proteins from the Intrinsic ϕ/ψ Propensities of the AAXAA Host-Guest Series." Biophysical journal 110.2 (2016): 348-361. 

Geophysical Research Letters

  • Bessho, N., L‐J. Chen, and M. Hesse. "Electron distribution functions in the diffusion region of asymmetric magnetic reconnection." Geophysical Research Letters (2016).
  • Bunzel, Felix, et al. "Seasonal climate forecasts significantly affected by observational uncertainty of Arctic sea ice concentration." Geophysical Research Letters (2016).
  • Eastwood, J. P., et al. "Ion‐scale secondary flux ropes generated by magnetopause reconnection as resolved by MMS." Geophysical Research Letters (2016).
  • Hagos, Samson M., et al. "A projection of changes in landfalling atmospheric river frequency and extreme precipitation over western North America from the Large Ensemble CESM simulations." Geophysical Research Letters(2016).
  • Seeley, Jacob T., and David M. Romps. "Tropical cloud buoyancy is the same in a world with or without ice." Geophysical Research Letters 43.7 (2016): 3572-3579.
  • Shay, M. A., et al. "Kinetic signatures of the region surrounding the X line in asymmetric (magnetopause) reconnection." Geophysical Research Letters43.9 (2016): 4145-4154.
  • Teng, Haiyan, et al. "Projected intensification of subseasonal temperature variability and heat waves in the Great Plains." Geophysical Research Letters(2016).
  • Yang, Yang, et al. "Rain‐aerosol relationships influenced by wind speed."Geophysical Research Letters 43.5 (2016): 2267-2274.
  • Øieroset, M., et al. "MMS observations of large guide field symmetric reconnection between colliding reconnection jets at the center of a magnetic flux rope at the magnetopause." Geophysical Research Letters (2016).