Publications

2017

2017 17 Liu JPCC

Z.-F. Liu and J. B. Neaton, "Voltage Dependence of Molecule–Electrode Coupling in Biased Molecular Junctions," J. Phys. Chem. C, Article ASAP (2017). Abstract

S. M. Griffin and J. B. Neaton, "Prediction of a new class of half-metallic ferromagnets from first principles," Phys. Rev. Materials 1, 044401 (2017). Abstract

A. Shinde,  S. K. Suram,  Q. Yan,  L. Zhou,  A. K. Singh,  J. Yu,  K. A. Persson,  J. B. Neaton,  and J. M. Gregoire, "Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments," ACS Energy Lett. 2, 2307 (2017). Abstract

K. Mathew, J. H. Montoya, A. Faghaninia, S. Dwarakanath, M. Aykol, H. Tang, I.-heng Chu, T. Smidt, B. Bocklund, M. Horton, J. Dagdelen, B. Wood, Z.-K. Liu, J. Neaton, S. Ping Ong, K. Persson, A. Jain, "Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows," Comput. Mater. Sci. 139, 140 (2017). Abstract

T. Rangel, B. M. Fregoso, B. S. Mendoza, T. Morimoto, J. E. Moore, and J. B. Neaton, "Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides," Phys. Rev. Lett. 119, 067402 (2017). Abstract

R. Gao, S. E. Reyes-Lillo, R. Xu, A. Dasgupta, Y. Dong, L. R. Dedon, J. Kim, S. Saremi, Z. Chen, C. R. Serrao, H. Zhou, J. B. Neaton, and L. W. Martin, "Ferroelectricity in Pb1+δZrO3 Thin Films," Chem. Mater. 29, 6544 (2017). Abstract

2017 11 Witte JCP

J. Witte, J. B. Neaton, and M. Head-Gordon, "Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C," J. Chem. Phys. 146, 234105 (2017). Abstract

M. Park, N. Kornienko, S. E. Reyes-Lillo, M. Lai, J. B. Neaton, P. Yang, and R. A. Mathies, "Critical Role of Methylammonium Librational Motion in Methylammonium Lead Iodide (CH3NH3PbI3) Perovskite Photochemistry," Nano Lett. 17, 4151 (2017). Abstract

K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton, and P. Hyldgaard, "Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules," J. Chem. Phys. 146, 234106 (2017). Abstract

T. Rangel, S. M. Hamed, F. Bruneval, and J. B. Neaton, "An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation," J. Chem. Phys. 146, 194108 (2017). Abstract

2017 07 Drisdell

W. S. Drisdell, L. Leppert, C. M. Sutter-Fella, Y. Liang, Y. Li, Q. P. Ngo, L. F. Wan, S. Gul, T. Kroll, D. Sokaras, A. Javey, J. Yano, J. B. Neaton, F. M. Toma, D. Prendergast, and I. D. Sharp, "Determining Atomic-Scale Structure and Composition of Organo-Lead Halide Perovskites by Combining High-Resolution X-ray Absorption Spectroscopy and First-Principles Calculations," ACS Energy Lett. 2, 1183 (2017). Abstract

B. Vlaisavljevich, J. M. Huck, Z. Hulvey, K. Lee, J. A. Mason, J. B. Neaton, J. R. Long, C. M. Brown, D. Alfè, A. Michaelides, and B. Smit, "Performance of Van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks," J. Phys. Chem. A 121, 4139 (2017). Abstract

2017 05 Witte

J. Witte , N. Mardirossian, J. B. Neaton, and M. Head-Gordon, "Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?" J. Chem. Theory Comput. 13, 2043 (2017). Abstract

A. H. Slavney, L. Leppert, D. Bartesaghi, A. Gold-Parker, M. F. Toney, T. J. Savenije, J. B. Neaton, and H. I. Karunadasa, "Defect-Induced Band-Edge Reconstruction of a Bismuth-Halide Double Perovskite for Visible-Light Absorption," J. Am. Chem. Soc. 139, 5015 (2017). Abstract

T. Zelovich, T. Hansen, Z.-F. Liu, J. B. Neaton, L. Kronik, and O. Hod, "Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems," J. Chem. Phys. 146, 092331 (2017). Abstract

2017 02 Yan PNAS

Q. Yan, J. Yuc, S. K. Suram, L. Zhou, A. Shinde, P. F. Newhouse, W. Chen, G. Li, K. A. Persson, J. M. Gregoire, and J. B. Neaton, "Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment," Proc. Natl. Acad. Sci. 114, 3040 (2017). Abstract

2017 01 Liu JCP

Z.-F. Liu, D. A. Egger, S. Refaely-Abramson, L. Kronik, and J. B. Neaton, "Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional," J. Chem. Phys. 146, 092326 (2017). Abstract

2016

M. M. Ugeda, A. J Bradley, L. Rodrigo, M. Yu, W. Liu, P. Doak, A. Riss, J. B. Neaton, T. D. Tilley, R. Perez, and M. F. Crommie, "Covalent Functionalization of GaP(110) Surfaces via a Staudinger-Type Reaction with Perfluorophenyl Azide," J. Phys. Chem. C 120, 26448 (2016). Abstract

J. I. Mustafa, M. Bernardi, J. B. Neaton, and S. G. Louie, "Ab initio electronic relaxation times and transport in noble metals," Phys. Rev. B 94, 155105 (2016). Abstract

A. Shinde, G. Li, L. Zhou, D. Guevarra, S. K. Suram, F. M. Toma, Q. Yan, J. A. Haber, J. B. Neaton, and J. M. Gregoire, "The role of the CeO2/BiVO4 interface in optimized Fe–Ce oxide coatings for solar fuels photoanodes," J. Mater. Chem. A 4, 14356 (2016). Abstract

L. Leppert, S. E. Reyes-Lillo, and J. B. Neaton, "Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites," J. Phys. Chem. Lett. 7, 3683 (2016). Abstract

F. Bruneval, T. Rangel, Samia M. Hamed, M. Shao, C. Yang, and J. B. Neaton, "MOLGW 1: Many-body perturbation theory software for atoms, molecules, and clusters," Comput. Phys. Commun. 208, 149 (2016). Abstract

S. E. Reyes-Lillo, T. Rangel, F. Bruneval, and J. B. Neaton, "Effects of quantum confinement on excited state properties of  SrTiO 3 from ab initio many-body perturbation theory," Phys. Rev. B 94, 041107(R) (2016). Abstract

S. Y. Leblebici, L. Leppert, Y. Li, S. E. Reyes-Lillo, S. Wickenburg, E. Wong, J. Lee, M. Melli, D. Ziegler, D. K. Angell, D. Frank Ogletree, P. D. Ashby, F. M. Toma, J. B. Neaton, I. D. Sharp, and A. Weber-Bargioni, "Facet-dependent photovoltaic efficiency variations in single grains of hybrid halide perovskite," Nat. Energy 1, 16093 (2016). Abstract

2016 15 Ma APL

J. Ma, Z.-F. Liu, J. B. Neaton, and L.-W. Wang, "The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method," Appl. Phys. Lett. 108, 262104 (2016). Abstract

R. Mercado, B. Vlaisavljevich, L.-C. Lin, K. Lee, Y. Lee, J. A. Mason, D. J. Xiao, M. I. Gonzalez, M. T. Kapelewski, J. B. Neaton, and B. Smit, "Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks," J. Phys. Chem. C 120, 12590 (2016). Abstract

2016 13 Witte JCP

J. Witte, J. B. Neaton, and M. Head-Gordon, "Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory," J. Chem. Phys. 144, 194306 (2016). Abstract

B. Capozzi, J. Z. Low, J. Xia, Z.-F. Liu, J. B. Neaton, L. M. Campos, and L. Venkataraman, "Mapping the Transmission Functions of Single-Molecule Junctions," Nano Lett. 16, 3949 (2016). Abstract

2016 11 FBA PRB

F. Brown-Altvater, T. Rangel, and J. B. Neaton, "Ab initio phonon dispersion in crystalline naphthalene using van der Waals density functionals," J. Phys. Rev. B. 93, 195206 (2016). Abstract

T. Rangel, S. M. Hamed, F. Bruneval, and J. B. Neaton, "Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes," J. Chem. Theory Comput. 12, 2834 (2016). Abstract

2016 09 Mann JCP

G. W. Mann, K. Lee, M. Cococcioni, B. Smit, and J. B. Neaton, "First-principles Hubbard approach for small molecule binding in metal-organic frameworks," J. Chem. Phys. 144, 174104 (2016). Abstract

L. Kronik and J. B. Neaton, "Excited-State Properties of Molecular Solids from First Principles," Annu. Rev. Phys. Chem. 67, 587 (2016). Abstract

S. Barja, S. Wickenburg, Z.-F. Liu, Y. Zhang, H. Ryu, M. M. Ugeda, Z. Hussain, Z.-X. Shen, S.-K. Mo, E. Wong, M. B. Salmeron, F. Wang, M. F. Crommie, D. F. Ogletree, J. B. Neaton, and A. Weber-Bargioni, "Charge density wave order in 1D mirror twin boundaries of single-layer MoSe2," Nature Phys. 12, 751 (2016). Abstract

P. Newhouse, D. A. Boyd, A. Shinde, D. Guevarra, L. Zhou, E. Soedarmadji, G. Li, J. B. Neaton and J. Gregoire, "Solar Fuels Photoanodes Prepared by Inkjet Printing of Copper Vanadates," J. Mater. Chem. A. 4, 7483 (2016). Abstract

2016 05 Zhou PCCP

L. Zhou, Q. Yan, J. Yu, R. J. R. Jones, N. Becerra-Stasiewicz, S. K. Suram, A. Shinde, D. Guevarra, J. B. Neaton, K. A. Persson, and J. M. Gregoire, "Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation," Phys. Chem. Chem. Phys. 18, 9349 (2016). Abstract

2016 03 Li PRB

G. Li, T. Rangel, Z.-F. Liu, V. R. Cooper, and J. B. Neaton, "Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles," Phys. Rev. B 93, 125429 (2016). Abstract

T. Rangel, K. Berland, S. Sharifzadeh, F. Brown-Altvater, K. Lee, P. Hyldgaard, L. Kronik, and J. B. Neaton, "Structural and excited-state properties of oligoacene crystals from first principles," Phys. Rev. B 93, 115206 (2016). Abstract

Y. Li, P. Zolotavin, P. Doak, L. Kronik, J. B. Neaton, and D. Natelson, "Interplay of Bias-Driven Charging and the Vibrational Stark Effect in Molecular Junctions," Nano Lett. 16, 1104 (2016). Abstract

2015

M. J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J. R. Deslippe, S. G. Louie, C. Yang, F. Weigend, J. B. Neaton, F. Evers, and P. Rinke, "GW100: Benchmarking G0W0 for molecular systems," J. Chem. Theory Comput. 11, 5665 (2015). Abstract

49 JBN AdvMater

J. B. Neaton, "Multidisciplinary Science at the Molecular Foundry," Adv. Mater. 27, 5634 (2015). Abstract

47 Zhou AEM

L. Zhou, Q. Yan, A. Shinde, D. Guevarra, P. F. Newhouse, N. Becerra-Stasiewicz, S. M. Chatman, J. A. Haber, J. B. Neaton, and J. M. Gregoire, "High Throughput Discovery of Solar Fuels Photoanodes in the CuO-V2O5 System," Adv. Energy Mater. 5, 1500968 (2015). Abstract

S. Refaely-Abramson, M. Jain, S. Sharifzadeh, J. B. Neaton, and L. Kronik, "Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory," Phys. Rev. B 92, 081204(R) (2015). Abstract

45 Drisdell PCCP

W. S. Drisdell, R. Poloni, T. M. McDonald, T. A. Pascal, L. F. Wan, C. Das Pemmaraju, B. Vlaisavljevich, S. O. Odoh, J. B. Neaton, J. R. Long, D. Prendergast, and J. B. Kortright, "Probing the mechanism of CO2 capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy," Phys. Chem. Chem. Phys. 17, 21448 (2015). Abstract

44 Schoop PRB

L. M. Schoop, L. S. Xie, R. Chen, Q. D. Gibson, S. H. Lapidus, I. Kimchi, M. Hirschberger, N. Haldolaarachchige, M. N. Ali, C. A. Belvin, T. Liang, J. B. Neaton, N. P. Ong, A. Vishwanath, and R. J. Cava, "Dirac metal to topological metal transition at a structural phase change in Au2Pb and prediction of Z2 topology for the superconductor," Phys. Rev. B 91, 214517 (2015). Abstract

43 Bruneval JCP

F. Bruneval, S. M. Hamed, and J. B. Neaton, "A systematic benchmark of the Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules," J. Chem. Phys. 142244101 (2015). Abstract

M. Kotiuga, P. Darancet, C. R. Arroyo, L. Venkataraman, and J. B. Neaton, "Adsorption-Induced Solvent-Based Electrostatic Gating of Charge Transport through Molecular Junctions," Nano Lett. 15, 4498 (2015). Abstract

M. Bernardi, J. Mustafa, J. B. Neaton, and S. G. Louie, "Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals," Nature Commun. 6, 7044 (2015). Abstract

40 Lee AdvMater

J. S. Lee, B. Vlaisavljevich, D. K. Britt, C. M. Brown, M. Haranczyk, J. B. Neaton, B. Smit, J. R. Long, and W. L. Queen, "Understanding Small-Molecule Interactions in Metal–Organic Frameworks: Coupling Experiment with Theory," Adv. Mater. 27, 5785 (2015). Abstract

B. Capozzi, J. Xia, O. Adak, E. J. Dell, Z.-F. Liu, J. C. Taylor, J. B. Neaton, L. M. Campos, and L. Venkataraman, "Single-molecule diodes with high rectification ratios through environmental control," Nature Nanotechnol. 10, 522 (2015). Abstract

38 Maier JPCC

S. Maier, I. Stass, X. Feng, A. Sisto, A. Zayak, J. B. Neaton, and M. Salmeron, "Dehydrogenation of Ammonia on Ru(0001) by Electronic Excitations," J. Phys. Chem. C 119, 10520 (2015). Abstract

37 Bernardi
M. Bernardi, D. Vigil-Fowler, C. S. Ong, J. B. Neaton, and S. G. Louie, "Ab initio study of hot electrons in GaAs," Proc. Natl. Acad. Sci. 112, 5291 (2015). Abstract
36 Witte JCTC
J. Witte, M. Goldey, J. B. Neaton, and M. Head-Gordon, "Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches," J. Chem. Theory Comput. 11, 1481 (2015). Abstract
35 Egger NanoLett
D. A. Egger, Z.-F. Liu, J. B. Neaton, and L. Kronik, "Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory," Nano Lett. 15, 2448 (2015). Abstract
T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long, "Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks," Nature 519, 303 (2015). Abstract
33 Liu JComputP
F. Liu, L. Lin, D. Vigil-Fowler, J. Lischner, A. F. Kemper, S. Sharifzadeh, F. H. da Jornada, J. Deslippe, C. Yang, J. B. Neaton, and S. G. Louie, "Numerical integration for ab initio many-electron self energy calculations within the GW approximation," J. Comput. Phys. 286, 1 (2015). Abstract
32 Yan AEM
Q. Yan, G. Li, P. F. Newhouse, J. Yu, K. A. Persson, J. M. Gregoire, and J. B. Neaton, "Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting," Adv. Energy Mater. 5, 1401840 (2015). Abstract
31 Yu CC
J. Yu, Q. Yan, W. Chen, A. Jain, J. B. Neaton, and K. A. Persson, "First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst," Chem. Commun. 51, 2867 (2015). Abstract
30 Coto JCTC
P. B. Coto, S. Sharifzadeh, J. B. Neaton, and M. Thoss, "The low-lying electronic excited states of pentacene oligomers: A comparative electronic structure study in the context of singlet fission," J. Chem. Theory Comput. 11, 147 (2015). Abstract
29 Lee CM
K. Lee, J. D. Howe, L.-C. Lin, B. Smit, and J. B. Neaton, "Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design," Chem. Mater. 27, 668 (2015). Abstract
S. Sharifzadeh, C. Y. Wong, H. Wu, B. L. Cotts, L. Kronik, N. S. Ginsberg, and J. B. Neaton, "Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene," Adv. Funct. Mater. 25, 2038 (2015). Abstract

2014

28 Chang ChemMat
W. B. Chang, C.-K. Mai, M. Kotiuga, J. B. Neaton, G. C. Bazan, and R. A. Segalman, "Controlling the Thermoelectric Properties of Thiophene-Derived Single-Molecule Junctions," Chem. Mater. 26, 7229 (2014). Abstract
26 Neaton Nano
J. B. Neaton, "Single-molecule junctions: Thermoelectricity at the gate," Nature Nanotechnol. 9, 876 (2014). Abstract
25 Bao JOpt
W. Bao, A. S. McLeod, S. Cabrini, J. B. Neaton and P. J. Schuck, "Elucidating heterogeneity in nanoplasmonic structures using nonlinear photon localization microscopy," J. Opt. 16, 114014 (2014). Abstract
24 Liu JPC
Z.-F. Liu and J. B. Neaton, "Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach," J. Chem. Phys. 141, 131104 (2014). Abstract
23 Cedeno PCL
D. Cedeno, A. Krawicz, P. Doak, M. Yu, J. B. Neaton, and G. F. Moore, "Using Molecular Design to Control the Performance of Hydrogen-Producing Polymer-Brush-Modified Photocathodes," J. Phys. Chem. Lett. 5, 3222 (2014). Abstract
22 Lischner PRB
J. Lischner, S. Sharifzadeh, J. Deslippe, J. B. Neaton, and S. G. Louie, "Effects of self-consistency and plasmon-pole models on GW calculations for closed-shell molecules," Phys. Rev. B 90, 115130 (2014). Abstract
21 Lynch ACS Nano
J. Lynch, M. Kotiuga, V. V. T. D.-Nguyen, W. L. Queen, J. D. Forster, R. A. Schlitz, C. B. Murray, J. B. Neaton, M. L. Chabinyc, and J. J. Urban, "Ligand Coupling Symmetry Correlates with Thermopower Enhancement in Small-Molecule/Nanocrystal Hybrid Materials," ACS Nano 8, 10528 (2014). Abstract
20 Hwang PRB
C. Hwang, D. Y. Kim, D. A. Siegel, K. T. Chan, J. Noffsinger, A. V. Fedorov, M. L. Cohen, B. Johansson, J. B. Neaton, and A. Lanzara, "Ytterbium-driven strong enhancement of electron-phonon coupling in graphene," Phys. Rev. B 90, 115417 (2014). Abstract
19 Queen ChemSci
W. Queen, M. Hudson, E. Bloch, J. A. Mason, M. Gonzalez, J. Lee, D. Gygi, J. Howe, K. Lee, T. Darwish, M. James, V. K. Peterson, S. Teat, B. Smit, J. Neaton, J. R. Long, and C. M. Brown, "Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)," Chem. Sci. 5, 4569 (2014). Abstract
18 Liu Nano Lett
K. Liu, Q. Yan, M. Chen, W. Fan, Y. Sun, J. Suh, D. Fu, S. Lee, J. Zhou, S. Tongay, J. Ji, J. B. Neaton, and J. Wu, "Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS2, WS2, and Their Bilayer Heterostructures," Nano Lett. 14, 5097 (2014). Abstract
17 Liu Nano Lett
Z.-F. Liu, S. Wei, H. Yoon, O. Adak, I. Ponce, Y. Jiang, W.-D. Jang, L. M. Campos, L. Venkataraman, and J. B. Neaton, "Control of single-molecule junction conductance of porphyrins via transition metal center," Nano Lett. 14, 5365 (2014). Abstract
16 Tamblyn JPCL
I. Tamblyn, S. Refaely-Abramson, J. B. Neaton, and L. Kronik, "Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional," J. Phys. Chem. Lett. 5, 2734 (2014). Abstract
15 Kim PNAS
T. Kim, Z.-F. Liu, C. Lee, J. B. Neaton, and L. Venkataraman, "Charge transport and rectification in molecular junctions formed with carbon-based electrodes," Proc. Natl. Acad. Sci. 11110928 (2014). Abstract
14 Bloch JACS
E. D. Bloch, M. R Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long, "Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations," J. Am. Chem. Soc. 136, 10752 (2014). Abstract
13 Rives PCL
J. B. Rivest, G. Li, I. D. Sharp, J. B. Neaton, and D. J. Milliron, "Phosphonic Acid Adsorbates Tune the Surface Potential of TiO2 in Gas and Liquid Environments," J. Phys. Chem. Lett. 5, 2450 (2014). Abstract
12 Bernardi PRL
M. Bernardi, D. Vigil-Fowler, J. Lischner, J. B. Neaton, and S. G. Louie, "Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon," Phys. Rev. Lett. 112, 257402 (2014). Abstract
11 Adelstein PRB
N. Adelstein, J. B. Neaton, M. Asta, and L. C. De Jonghe, "Density functional theory based calculation of small-polaron mobility in hematite," Phys. Rev. B 89, 245115 (2014). Abstract
10 Berger APL
R. F. Berger, D. P. Broberg, and J. B. Neaton, "Tuning the electronic structure of SrTiO3/SrFeO3−x superlattices via composition and vacancy control," APL Materials 2, 046101 (2014). Abstract
09 Egger JCTC
D. A. Egger, S. Weismann, S. Refaely-Abramson, S. Sharifzadeh, M. Dauth, R. Baer, S. Kummel, J. B. Neaton, E. Zojer, and L. Kronik, "Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional," J. Chem. Theory Comput. 10, 1934 (2014). Abstract
08 Witte JCP
J. Witte, J. B. Neaton, and M. Head-Gordon, "Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex," J. Chem. Phys. 140, 104707 (2014). Abstract
07 Lin JCTC
L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit, "Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks," J. Chem. Theory Comput. 10, 1477 (2014). Abstract
06 Poloni JPCL
R. Poloni, K. Lee, R. F. Berger, B. Smit, and J. B. Neaton, "Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites," J. Phys. Chem. Lett. 5, 861 (2014). Abstract

B. Capozzi, Q. Chen, P. Darancet, M. Kotiuga, M. Buzzeo, J. B. Neaton, C. Nuckolls, and L. Venkataraman, "Tunable Charge Transport in Single-Molecule Junctions via Electrolytic Gating," Nano Lett. 14, 1400 (2014). Abstract

04 Kim JPCC

J. Kim, L.-C. Lin, K. Lee, J. B. Neaton, and B. Smit, "Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations," J. Phys. Chem. C 118, 2693 (2014). Abstract

03 Kim Nano Lett
T. Kim, P. Darancet, J. R. Widawsky, M. Kotiuga, S. Y. Quek, J. B. Neaton, and L. Venkataraman, "Determination of Energy Level Alignment and Coupling Strength in 4,4′-Bipyridine Single-Molecule Junctions," Nano Lett. 14, 794 (2014). Abstract
02 Li PNAS
Y. Li, P. Doak, L. Kronik, J. B. Neaton, and D. Natelson, "Voltage tuning of vibrational mode energies in single-molecule junctions," Proc. Natl. Acad. Sci. 111, 1282 (2014). Abstract
01 Lee JACS
K. Lee, W. C. Isley, A. L. Dzubak, P. Verma, S. J. Stoneburner, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, L.-C. Lin, J. Kim, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, "Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4," J. Am. Chem. Soc. 136, 698 (2014). Abstract

2013

90 Haxton PRL
T. K. Haxton, H. Zhou, I. Tamblyn, D. Eom, Z. Hu, J. B. Neaton, T. F. Heinz, S. Whitelam, "Competing thermodynamic and dynamic factors select molecular assemblies on a gold surface," Phys. Rev. Lett. 111, 265701 (2013). Abstract, arXiv.org
A. Batra, P. T. Darancet, Q. Chen, J. Meisner, J. R. Widawsky, J. B. Neaton, C. Nuckolls, and L. Venkataraman, "Tuning Rectification in Single-Molecular Diodes," Nano Lett. 13, 6233 (2013). Abstract
A. P. Goldstein, S. C. Andrews, R. F. Berger, V. R. Radmilovic, J. B. Neaton, and P. Yang, "Zigzag Inversion Domain Boundaries in Indium Zinc Oxide-Based Nanowires: Structure and Formation," ACS Nano, Article ASAP 7, 10747 (2013). Abstract
87 Drisdell JACS
W. S. Drisdell, R. Poloni, T. M. McDonald, J. R. Long, B. Smit, J. B. Neaton, D. G. Prendergast, and J. B. Kortright, "Probing adsorption interactions in metal-organic frameworks using X-ray spectroscopy," J. Am. Chem. Soc. 135, 18183 (2013). Abstract
86 Martin PCCP
R. L. Martin, L.-C. Lin, K. Lee, J. B. Neaton, B. Smit, and M. Haranczyk, "Methane storage capabilities of diamond analogues," Phys. Chem. Chem. Phys. 15, 20937 (2013). Abstract
85 Ugeda JPCC
M. Ugeda, M. Yu, A. Bradley, P. Doak, W. Liu, G. Moore, I. Sharp, T. D. Tilley, J. B. Neaton, and M. F. Crommie, "Adsorption and Stability of π-bonded Ethylene on GaP(110)," J. Phys. Chem. C 117, 26091 (2013). Abstract
S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J. B. Neaton, and L. Kronik, "Gap renormalization of molecular crystals from density-functional theory," Phys. Rev. B 88, 081204(R) (2013). Abstract
83 Neaton Nature Nano
J. B. Neaton, "Visions for a molecular future," Nature Nano. 8, 385 (2013), invited commentary. Article
82 Sharifzadeh JPCL
S. Sharifzadeh, P. Darancet, L. Kronik, and J. B. Neaton, "Low-energy charge-transfer excitons in organic solids from first-principles: The case of pentacene," J. Phys. Chem. Lett. 4, 2197 (2013). Abstract
81 Yu JPCL

M. Yu, P. Doak, I. Tamblyn, and J. B. Neaton, " Theory of covalent adsorbate frontier orbital energies on functionalized light-absorbing semiconductor surfaces," J. Phys. Chem. Lett., 4, 1701 (2013). Abstract

80 Planas JACS
N. Planas,  A. L. Dzubak,  R. Poloni,  L.-C. Lin,  A. McManus,  T. M. McDonald,   J. B. Neaton,  J. R. Long,   B. Smit, and L. Gagliardi, "The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal organic framework," J. Am. Chem. Soc., 135, 7402 (2013). Abstract
79 Lee APL
C.-H. Lee, N. J. Podraza, Y. Zhu, R. F. Berger, S. Shen, M. Sestak, R. W. Collins, L. F. Kourkoutis, J. A. Mundy, H. Wang, Q. Mao, X. Xi, L. J. Brillson, J. B. Neaton, D. A. Muller, and D. G. Schlom, "Effect of reduced dimensionality on the optical band gap of SrTiO3," Appl. Phys. Lett. 102, 122901 (2013). Abstract

2012

78 Darancet Nano Letters
P. T. Darancet, J. R. Widawsky, H. J. Choi, L. Venkataraman, and J. B. Neaton, "Quantitative current-voltage characteristics in molecular junctions from first principles," Nano Lett. 12, 6250 (2012). Abstract
77 Refaely PRL
S. Refaely-Abramson, S. Sharifzadeh, N. Govind, J. Autschbach, J. B. Neaton, R. Baer, and L. Kronik, "Quasiparticle spectra from a non-empirical optimally tuned range-separated hybrid density functional," Phys. Rev. Lett. 109, 226405 (2012). Abstract
76 Berger PRB
R. F. Berger and J. B. Neaton, "Computational design of low-band-gap double perovskites," Phys. Rev. B 86, 165211 (2012). Abstract
75 Grunwald JCP
M. Grünwald, 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). Abstract
74 Sharifzadeh Europhys
S. Sharifzadeh, I. Tamblyn, P. Doak, P. T. Darancet, and J. B. Neaton, "Quantitative Molecular Orbital Energies within a G0W0 Approximation," Europhys. J. B. 85, 323 (2012). Abstract
73 Zayak 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). Abstract

72 Poloni JPCA 2012

R. Poloni, B. Smit, and J. B. Neaton, "CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals," J. Phys. Chem. A, 116, 4957 (2012). Abstract

71 Poloni JACS 2012 f

R. Poloni, B. Smit, and J. B. Neaton, "Ligand-Assisted Enhancement of CO2 Capture in Metal–Organic Frameworks," J. Am. Chem. Soc. 134, 6714 (2012). Abstract

70 Li PRB 2012

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

N. Adelstein, J. B. Neaton, M. A. and Lutgard C. De Jonghe, "First-Principles Studies of Proton-Ba Interactions in Doped LaPO4," J. Mater. Chem. 22, 3758-3763 (2012). Abstract

68 Yang Nano Lett 2012

S. Yang, D. Prendergast, and J. B. Neaton, "Tuning Semiconductor Band Edge Energies for Solar Photocatalysis via Surface Ligand Passivation," Nano Lett. 12, 383–388 (2012). Abstract

67 Widawsky Nano Lett 2012

J. R. Widawsky, P. Darancet, J. B. Neaton, and L. Venkataraman, "Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions," Nano Lett. 12, 354–358 (2012). Abstract

66 Sharifzadeh PRB 2012

S. Sharifzadeh, A. Biller, L. Kronik, and J. B. Neaton, "Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and PTCDA from First Principles," Phys. Rev. B 85, 125307 (2012). Abstract

2011

65 Tamblyn PRB 2011

I. Tamblyn, P. Darancet, S. Y. Quek, S. Bonev, J. Neaton, "Electronic Energy Level Alignment at Metal-Molecule Interfaces with a GW Approach," Phys. Rev. B 84, 201402 (2011). Abstract

64 Biller JCP 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). Abstract

63 Yee ACS Nano 2011

S. K. Yee, J. Sun, P. Darancet, T. D. Tilley, A. Majumdar, J. B. Neaton, and R. A. Segalman, "Inverse Rectification in Donor–Acceptor Molecular Heterojunctions," ACS Nano 5, 9256–9263 (2011). Abstract

62 Isaacs JPCL 2011

E. B. Isaacs, S. Sharifzadeh, B. Ma, and J. B. Neaton, "Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics," J. Phys. Chem. Lett. 2, 2531–2537 (2011). Abstract

61 Berger PRL 2011

R. F. Berger, C. J. Fennie, and J. B. Neaton, "Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of SrTiO3," Phys. Rev. Lett. 107, 146804 (2011). Abstract

60 Mason PRB 2011

D. J. Mason, D. Prendergast, J. B. Neaton, E. J. Heller, "Algorithm for Efficient Elastic Transport Calculations for Arbitrary Device Geometries," Phys. Rev. B 84, 155401 (2011). Abstract

59 Yang APL 2011

S. Yang, D. Prendergast, and J. B. Neaton, "Non-linear Variations in the Electronic Structure of II-VI and III-V Wurtzite Semiconductors with Biaxial Strain," Appl. Phys. Lett. 98, 152108 (2011). Abstract

58 Fatemi Nano Lett 2011

V. Fatemi, M. Kamenetska, J. B. Neaton, and L. Venkataraman, "Environmental Control of Single-Molecule Junction Transport," Nano Lett. ASAP 11, 1988–1992 (2011). Abstract

57 Hin MSE 2011

C. Hin, J. Lépinoux, J. B. Neaton, and M. Dresselhaus, "From the Interface Energy to the Solubility Limit of Aluminium in Nickel from First-Principles and Kinetic Monte Carlo Calculations," Mater. Sci. Eng. B 176, 767–771 (2011).
Abstract

56 Bhattacharjee PRB 2011

J. Bhattacharjee and J. B. Neaton, "Interfacing Carbon Nanotubes of Arbitrary Chiralities into Linear Heterojunctions," Phys. Rev. B 83, 165432 (2011). Abstract

55 Adelstein PRB 2011

N. Adelstein, B. S. Mun, H. L. Ray, P. N. Ross, J. B. Neaton, and L. C. de Jonghe, "Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment," Phys. Rev. B 83, 205104 (2011). Abstract

54 Zayak PRL 2011

A. T. Zayak, Y. S. Hu, H. Choo, J. Bokor, S. Cabrini, P. J. Schuck, and J. B. Neaton, "Chemical Raman Enhancement for Organic Adsorbates at Metal Surfaces," Phys. Rev. Lett. 106, 083003 (2011). Abstract

53 McLeod PRL 2011

A. McLeod, A. Weber-Bargioni, Z. Zhang, S. Dhuey, B. Harteneck, J. B. Neaton, S. Cabrini, and P. J. Schuck, "Nonperturbative Visualization of Nanoscale Plasmonic Field Distributions via Photon Localization Microscopy," Phys. Rev. Lett. 106, 037402 (2011). Abstract

52 Quek ACS Nano 2011

S. Y. Quek, H. J. Choi, S. G. Louie, and J. B. Neaton, "Thermopower of Amine-Gold Linked Aromatic Molecular Junctions from First Principles," ACS Nano 5, 551 (2011). Abstract

2010

51 Yang Nano Letters 2010

S. Yang, D. Prendergast, and J. B. Neaton, "Strain-Induced Band Gap Modification in Coherent Core/Shell Nanostructures," Nano Letters 10, 3156, (2010). Abstract

M. Dell´Angela, G. Kladnik, A. Cossaro, A. Verdini, M. Kamenetska, I. Tamblyn, S. Y. Quek, J. B. Neaton, D. Cvetko, A. Morgante and L. Venkataraman, "Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance," Nano Lett. 10, 2470, (2010). Abstract

49 Kamenetska JACS 2010

M. Kamenetska, S. Y. Quek, A. C. Whalley, M. L. Steigerwald, H. J. Choi, S. G. Louie, C. Nuckolls, M. S. Hybertsen, J. B. Neaton, and L. Venkataraman, "Conductance and Geometry of Pyridine-Linked Single-Molecule Junctions," J. Am. Chem. Soc. 132, 6817, (2010). Abstract

48 Kanai CSE 2010

Y. Kanai, J. B. Neaton, and J. C. Grossman, "Theory and Simulation of Nanostructured Materials for Photovoltaic Applications," Comp. Sci. Eng. 12, 18, (2010). Abstract

2009

47 Hin PRB 2009

C. Hin, B. Wirth, and J. B. Neaton, "Formation of Y2O3 Nanoclusters in Nanostructured Ferritic Alloys During Isothermal and Anisothermal Heat Treatment: A Kinetic Monte Carlo Study," Phys. Rev. B 80, 134118 (2009). Abstract

46 Quek Nano Lett 2009

S. Y. Quek, H. J. Choi, S. G. Louie, and J. B. Neaton, "Length Dependence of Conductance in Aromatic Single-Molecule Junctions," Nano Lett. 9, 3949 (2009). Abstract

45 Phoa Nano Lett 2009

K. Phoa, J. B. Neaton, and V. Subramanian, "First-Principles Studies of the Dynamics of [2]Rotaxane Molecular Switches," Nano Lett. 9, 3225 (2009). Abstract

44 Wu Nano Lett 2009

Z. Wu, J. B. Neaton, and J. C. Grossman, "Charge Separation via Strain in Silicon Nanowires," Nano Lett. 9, 2418 (2009). Abstract

43 Chandra Nano Lett 2009

B. Chandra, J. Bhattacharjee, Y. W. Son, M. Purewal, Y. Wu, M. Huang, T. Heinz, P. Kim, J. B. Neaton, and J. Hone, "Molecular-Scale Quantum Dots from Carbon Nanotube Heterojunctions," Nano Lett. 9, 1544 (2009). Abstract

42 Quek Nature Nanotech 2009

S. Y. Quek, M. Kamenetska, M. L. Steigerwald, H. J. Choi, S. G. Louie, M. S. Hybertsen, J. B. Neaton, and L. Venkataraman, "Mechanically-Controlled Binary Conductance Switching of a Single-Molecule Junction," Nature Nanotech. 4, 230 (2009). Abstract

2008

41 Jasti JACS 2008

R. Jasti, J. Bhattacharjee, J. B. Neaton, and C. R. Bertozzi, "Synthesis, Characterization, and Theory of [9]-, [12]-, and [18] Cycloparaphenylene: Carbon Nanohoop Structures," J. Am. Chem. Soc. 130, 17646 (2008). Abstract

40 Neaton 2008

J. B. Neaton, D. Prendergast, S. Whitelam, and S. G. Louie, "Understanding Nanoscale Systems at the Molecular Foundry," SciDAC Review 10, 22 (2008). Abstract

39 Khoo Nano Lett 2008

K. H. Khoo, J. B. Neaton, Y. W. Son, M. L. Cohen, and S. G. Louie, "Negative Differential Resistance in Carbon Atomic Wire-Carbon Nanotube Junctions," Nano Lett. 8, 2900 (2008). Abstract

38 Sau PRL 2008

J. Sau, J. B. Neaton, H. J. Choi, S. G. Louie, and M. L. Cohen, "Electronic Energy Levels of Weakly Coupled Nanostructures: C60-Metal Interfaces," Phys. Rev. Lett. 101, 026804 (2008). Abstract

37 Wu PRL 2008

Z. Wu, J. B. Neaton, and J. C. Grossman, "Quantum Confinement and Electronic Properties of Tapered Silicon Nanowires," Phys. Rev. Lett. 100, 246804 (2008). Abstract

36 Chan PRB 2008

K. T. Chan, J. B. Neaton, and M. L. Cohen, "First-Principles Study of Metal Adatom Adsorption on Graphene," Phys. Rev. B 77, 235430 (2008). Abstract

35 Zayak PRB 2008

A. T. Zayak, X. Huang, J. B. Neaton, and K. M Rabe, "Manipulating the Magnetic Properties of SrRuO3 and CaRuO3 by Epitaxial Strain," Phys Rev B 77, 214410 (2008). Abstract

34 Khoo PRB 2008

K. H. Khoo, J. B. Neaton, H. J. Choi, and S. G. Louie, "Contact Dependence of the Conductance of H2 Molecular Junctions from First Principles," Phys. Rev. B 77, 115326 (2008). Abstract

33 Qui Langmuir 2008

Y. Qi, I. Ratera, J. Y. Park, P. D. Ashby, S. Y. Quek, J. B. Neaton, and M. Salmeron, "Mechanical and Charge Transport Properties of Alkanethiol Self-Assembled Monolayers on Au(111) Surfaces: The Role of Molecular Tilt," Langmuir 24, 2219 (2008). Abstract

2007

L. Kong, J. R. Chelikowsky, J. B. Neaton, and S. G. Louie, "Real-Space Ab Initio Calculations of Spin-Dependent Transport Properties of Magnetic Molecular Junctions," Phys. Rev. B 76, 235422 (2007). Abstract

S. Y. Quek, L. Venkataraman, H. J. Choi, S. G. Louie, M. S. Hybertsen, and J. B. Neaton, "Amine-Au Linked Single-Molecule Junctions: Experiment and Theory," Nano Lett. 7, 3477 (2007). Abstract

S. Y. Quek, J. B. Neaton, M. S. Hybertsen, E. Kaxiras, and S. G. Louie, "Negative Differential Resistance in Transport through Organic Molecules on Silicon," Phys. Rev. Lett. 98, 066807 (2007). Abstract

2006

S. Y. Quek, J. B. Neaton, M. S. Hybertsen, E. Kaxiras, and S. G. Louie, "First-Principles Studies of the Electronic Structure of Cyclopentene on Si(001): Density Functional Theory and GW Calculations," Phys. Stat. Sol. (b) 243, 2048 (2006). Abstract

A. T. Zayak, X. Huang, J. B. Neaton, and K. M. Rabe, "Structural, Electronic, and Magnetic Properties of SrRuO3 under Epitaxial Strain," Phys. Rev. B 74, 094104 (2006). Abstract

J. B. Neaton, M. S. Hybertsen, and S. G. Louie, "Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces," Phys. Rev. Lett. 97, 216405 (2006). Abstract

2005

J. B. Neaton, K. H. Khoo, C. D. Spataru, S. G. Louie, "Electron Transport and Optical Properties of Carbon Nanostructures from First Principles," Comp. Phys. Comm. 169, 1 (2005). Abstract

F. J. Ribeiro, J. B. Neaton, S. G. Louie, and M. L. Cohen, "Mechanism for Bias-Assisted Indium Mass Transport on Carbon Nanotube Surfaces," Phys. Rev. B 72, 075302 (2005). Abstract

A. Posadas, J.-B. Yau, J. Han, C. Ahn, S. Gariglio, K. Johnston, J. B. Neaton, and K. M. Rabe, "Epitaxial growth of YMnO3 on GaN," Appl. Phys. Lett. 87, 171915 (2005). Abstract

 

 

2016

M. M. Ugeda, A. J Bradley, L. Rodrigo, M. Yu, W. Liu, P. Doak, A. Riss, J. B. Neaton, T. D. Tilley, R. Perez, and M. F. Crommie, "Covalent Functionalization of GaP(110) Surfaces via a Staudinger-Type Reaction with Perfluorophenyl Azide," J. Phys. Chem. C 120, 26448 (2016). Abstract

J. I. Mustafa, M. Bernardi, J. B. Neaton, and S. G. Louie, "Ab initio electronic relaxation times and transport in noble metals," Phys. Rev. B 94, 155105 (2016). Abstract

A. Shinde, G. Li, L. Zhou, D. Guevarra, S. K. Suram, F. M. Toma, Q. Yan, J. A. Haber, J. B. Neaton, and J. M. Gregoire, "The role of the CeO2/BiVO4 interface in optimized Fe–Ce oxide coatings for solar fuels photoanodes," J. Mater. Chem. A 4, 14356 (2016). Abstract

L. Leppert, S. E. Reyes-Lillo, and J. B. Neaton, "Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites," J. Phys. Chem. Lett. 7, 3683 (2016). Abstract

F. Bruneval, T. Rangel, Samia M. Hamed, M. Shao, C. Yang, and J. B. Neaton, "MOLGW 1: Many-body perturbation theory software for atoms, molecules, and clusters," Comput. Phys. Commun. 208, 149 (2016). Abstract

S. E. Reyes-Lillo, T. Rangel, F. Bruneval, and J. B. Neaton, "Effects of quantum confinement on excited state properties of  SrTiO 3 from ab initio many-body perturbation theory," Phys. Rev. B 94, 041107(R) (2016). Abstract

S. Y. Leblebici, L. Leppert, Y. Li, S. E. Reyes-Lillo, S. Wickenburg, E. Wong, J. Lee, M. Melli, D. Ziegler, D. K. Angell, D. Frank Ogletree, P. D. Ashby, F. M. Toma, J. B. Neaton, I. D. Sharp, and A. Weber-Bargioni, "Facet-dependent photovoltaic efficiency variations in single grains of hybrid halide perovskite," Nat. Energy 1, 16093 (2016). Abstract

2016 15 Ma APL

J. Ma, Z.-F. Liu, J. B. Neaton, and L.-W. Wang, "The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method," Appl. Phys. Lett. 108, 262104 (2016). Abstract

R. Mercado, B. Vlaisavljevich, L.-C. Lin, K. Lee, Y. Lee, J. A. Mason, D. J. Xiao, M. I. Gonzalez, M. T. Kapelewski, J. B. Neaton, and B. Smit, "Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks," J. Phys. Chem. C 120, 12590 (2016). Abstract

2016 13 Witte JCP

J. Witte, J. B. Neaton, and M. Head-Gordon, "Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory," J. Chem. Phys. 144, 194306 (2016). Abstract

B. Capozzi, J. Z. Low, J. Xia, Z.-F. Liu, J. B. Neaton, L. M. Campos, and L. Venkataraman, "Mapping the Transmission Functions of Single-Molecule Junctions," Nano Lett. 16, 3949 (2016). Abstract

2016 11 FBA PRB

F. Brown-Altvater, T. Rangel, and J. B. Neaton, "Ab initio phonon dispersion in crystalline naphthalene using van der Waals density functionals," J. Phys. Rev. B. 93, 195206 (2016). Abstract

T. Rangel, S. M. Hamed, F. Bruneval, and J. B. Neaton, "Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes," J. Chem. Theory Comput. 12, 2834 (2016). Abstract

2016 09 Mann JCP

G. W. Mann, K. Lee, M. Cococcioni, B. Smit, and J. B. Neaton, "First-principles Hubbard approach for small molecule binding in metal-organic frameworks," J. Chem. Phys. 144, 174104 (2016). Abstract

L. Kronik and J. B. Neaton, "Excited-State Properties of Molecular Solids from First Principles," Annu. Rev. Phys. Chem. 67, 587 (2016). Abstract

S. Barja, S. Wickenburg, Z.-F. Liu, Y. Zhang, H. Ryu, M. M. Ugeda, Z. Hussain, Z.-X. Shen, S.-K. Mo, E. Wong, M. B. Salmeron, F. Wang, M. F. Crommie, D. F. Ogletree, J. B. Neaton, and A. Weber-Bargioni, "Charge density wave order in 1D mirror twin boundaries of single-layer MoSe2," Nature Phys. 12, 751 (2016). Abstract

P. Newhouse, D. A. Boyd, A. Shinde, D. Guevarra, L. Zhou, E. Soedarmadji, G. Li, J. B. Neaton and J. Gregoire, "Solar Fuels Photoanodes Prepared by Inkjet Printing of Copper Vanadates," J. Mater. Chem. A. 4, 7483 (2016). Abstract

2016 05 Zhou PCCP

L. Zhou, Q. Yan, J. Yu, R. J. R. Jones, N. Becerra-Stasiewicz, S. K. Suram, A. Shinde, D. Guevarra, J. B. Neaton, K. A. Persson, and J. M. Gregoire, "Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation," Phys. Chem. Chem. Phys. 18, 9349 (2016). Abstract

2016 03 Li PRB

G. Li, T. Rangel, Z.-F. Liu, V. R. Cooper, and J. B. Neaton, "Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles," Phys. Rev. B 93, 125429 (2016). Abstract

T. Rangel, K. Berland, S. Sharifzadeh, F. Brown-Altvater, K. Lee, P. Hyldgaard, L. Kronik, and J. B. Neaton, "Structural and excited-state properties of oligoacene crystals from first principles," Phys. Rev. B 93, 115206 (2016). Abstract

Y. Li, P. Zolotavin, P. Doak, L. Kronik, J. B. Neaton, and D. Natelson, "Interplay of Bias-Driven Charging and the Vibrational Stark Effect in Molecular Junctions," Nano Lett. 16, 1104 (2016). Abstract

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