Publications

Y. Chan, M. H. Naik, J. B. Haber, J. B. Neaton, S. G. Louie, D. Y. Qiu, and F. H. da Jornada, Exciton-Phonon Coupling Induces New Pathway for Ultrafast Intralayer-to-Interlayer Exciton Transition and Interlayer Charge Transfer in WS2-MoS2 Heterostructure: A First-Principles Study, arXiv:2401.17822.

G. Ohad, M. Hartstein, T. Gould, J. B. Neaton, and L. Kronik, Non-Empirical Prediction of the Length-Dependent Ionization Potential in Molecular Chains, arXiv:2403.18518.

A. M. Alvertis, D. B. Williams-Young, F. Bruneval, and J. B. Neaton, Capturing Electronic Correlations in Electron-Phonon Interactions in Molecular Systems with the GW Approximation, arXiv:2403.08240.

Y. Shaidu, W. DeSnoo, A. Smith, E. Taw, and J. B. Neaton, Entropic Effects on Diamine Dynamics and CO2 Capture in Diamine-Appended Mg2(Dopbdc) Metal–Organic Frameworks, J. Phys. Chem. Lett. 15, 1130 (2024).

Z. Zhu, H. Tsai, S. T. Parker, J.-H. Lee, Y. Yabuuchi, H. Z. H. Jiang, Y. Wang, S. Xiong, A. C. Forse, B. Dinakar, A. Huang, C. Dun, P. J. Milner, A. Smith, P. Guimarães Martins, K. R. Meihaus, J. J. Urban, J. A. Reimer, J. B. Neaton, and J. R. Long, High-Capacity, Cooperative CO2 Capture in a Diamine-Appended Metal–Organic Framework through a Combined Chemisorptive and Physisorptive Mechanism, J. Am. Chem. Soc. 146, 6072 (2024)

G. Cohen, J. B. Haber, J. B. Neaton, D. Y. Qiu, and S. Refaely-Abramson, Phonon-Driven Femtosecond Dynamics of Excitons in Crystalline Pentacene from First Principles, Phys. Rev. Lett. 132, 126902 (2024).

S. Ke, J. S. Mangum, A. Zakutayev, A. L. Greenaway, and J. B. Neaton, First-Principles Studies of the Electronic and Optical Properties of Zinc Titanium Nitride: The Role of Cation Disorder, Chem. Mater. 36, 3164 (2024).

G. Cohen, J. B. Haber, J. B. Neaton, D. Y. Qiu, and S. Refaely-Abramson, Phonon-Driven Femtosecond Dynamics of Excitons in Crystalline Pentacene from First Principles, arXiv:2305.04223.

M. Camarasa-Gómez, A. Ramasubramaniam, J. B. Neaton, and L. Kronik, Transferable Screened Range-Separated Hybrid Functionals for Electronic and Optical Properties of van Der Waals Materials, Phys. Rev. Mater. 7, 104001 (2023).

G. Ohad, S. E. Gant, D. Wing, J. B. Haber, M. Camarasa-Gómez, F. Sagredo, M. R. Filip, J. B. Neaton, and L. Kronik, Optical Absorption Spectra of Metal Oxides from Time-Dependent Density Functional Theory and Many-Body Perturbation Theory Based on Optimally-Tuned Hybrid Functionals, Phys. Rev. Mater. 7, 123803 (2023).

A. M. Alvertis, A. Champagne, M. Del Ben, F. H. da Jornada, D. Y. Qiu, M. R. Filip, and J. B. Neaton, Importance of Nonuniform Brillouin Zone Sampling for Ab Initio Bethe-Salpeter Equation Calculations of Exciton Binding Energies in Crystalline Solids, Phys. Rev. B 108, 235117 (2023).

J. B. Haber, D. Y. Qiu, F. H. da Jornada, and J. B. Neaton, Maximally Localized Exciton Wannier Functions for Solids, Phys. Rev. B 108, 125118 (2023).

K. P. Lindquist, A. Eghdami, C. R. Deschene, A. J. Heyer, J. Wen, A. G. Smith, E. I. Solomon, Y. S. Lee, J. B. Neaton, D. H. Ryan, and H. I. Karunadasa, Stabilizing Au2+ in a Mixed-Valence 3D Halide Perovskite, Nat. Chem. 15, 12 (2023).

S. Biswas, A. Champagne, J. B. Haber, S. Pokawanvit, J. Wong, H. Akbari, S. Krylyuk, K. Watanabe, T. Taniguchi, A. V. Davydov, Z. Y. Al Balushi, D. Y. Qiu, F. H. da Jornada, J. B. Neaton, and H. A. Atwater, Rydberg Excitons and Trions in Monolayer MoTe2, ACS Nano 17, 7685 (2023).

Y. Shaidu, A. Smith, E. Taw, and J. B. Neaton, Carbon Capture Phenomena in Metal-Organic Frameworks with Neural Network Potentials, PRX Energy 2, 023005 (2023).

Z. Zhu, S. T. Parker, A. C. Forse, J.-H. Lee, R. L. Siegelman, P. J. Milner, H. Tsai, M. Ye, S. Xiong, M. V. Paley, A. A. Uliana, J. Oktawiec, B. Dinakar, S. A. Didas, K. R. Meihaus, J. A. Reimer, J. B. Neaton, and J. R. Long, Cooperative Carbon Dioxide Capture in Diamine-Appended Magnesium–Olsalazine Frameworks, J. Am. Chem. Soc. 145, 17151 (2023).

A. Champagne, J. B. Haber, S. Pokawanvit, D. Y. Qiu, S. Biswas, H. A. Atwater, F. H. da Jornada, and J. B. Neaton, Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe2 from First Principles, Nano Lett. 23, 4274 (2023).

Y.-H. Chan, J. B. Haber, M. H. Naik, J. B. Neaton, D. Y. Qiu, F. H. da Jornada, and S. G. Louie, Exciton Lifetime and Optical Line Width Profile via Exciton–Phonon Interactions: Theory and First-Principles Calculations for Monolayer MoS2, Nano Lett. 23, 3971 (2023).

A. M. Alvertis, J. B. Haber, E. A. Engel, S. Sharifzadeh, and J. B. Neaton, Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles, Phys. Rev. Lett. 130, 086401 (2023).

A. Sood, J. B. Haber, J. Carlström, E. A. Peterson, E. Barre, J. D. Georgaras, A. H. M. Reid, X. Shen, M. E. Zajac, E. C. Regan, J. Yang, T. Taniguchi, K. Watanabe, F. Wang, X. Wang, J. B. Neaton, T. F. Heinz, A. M. Lindenberg, F. H. da Jornada, and A. Raja, Bidirectional Phonon Emission in Two-Dimensional Heterostructures Triggered by Ultrafast Charge Transfer, Nat. Nanotechnol. 18, 1 (2023).

L. Zhou, E. A. Peterson, M. H. Richter, Y. Lai, J. B. Neaton, and J. M. Gregoire, "Fe Substitutions Improve Spectral Response of Bi2WO6-Based Photoanodes", ACS Applied Energy Materials 5, 12 (2022)

S. T. Parker, A. Smith, A. C. Forse, W.-C. Liao, F. Brown-Altvater, R. L. Siegelman, E. J. Kim, N. A. Zill, W. Zhang, J. B. Neaton, J. A. Reimer, and J. R. Long,"Evaluation of the Stability of Diamine-Appended Mg2(dobpdc) Frameworks to Sulfur Dioxide", J. Am. Chem. Soc. 144, 19849 (2022)

G. Ohad, D. Wing, S. E. Gant, A. V. Cohen, J. B. Haber, F. Sagredo, M. R. Filip, J. B. Neaton, and L. Kronik, "Band gaps of halide perovskites from a Wannier-localized optimally tuned screened range-separated hybrid functional", Phys. Rev. Mat. 6, 104606 (2022)

V. Shukla, Y. Jiao, J. H. Lee, E. Schröder, J. B. Neaton, and P. Hyldgaard, "Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces",  Phys. Rev. X 12, 041003 (2022)

P. Perlepe, I. Oyarzabal, L. Voigt, M. Kubus, D. N. Woodruff, S. E. Reyes-Lillo, M. L. Aubrey, P. Négrier, M. Rouzières, F. Wilhelm, A. Rogalev, J. B. Neaton, J. R. Long, C. Mathonière, B. Vignolle, K. S. Pedersen, and R. Clérac, "From an antiferromagnetic insulator to a strongly correlated metal in square-lattice MCl2(pyrazine)2coordination solids", Nature Comm. 13, 5766 (2022)

C. A. McKeon, S. M. Hamed, F. Bruneval, and J. B. Neaton, "An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules", J. Chem. Phys. 157, 074103 (2022)

A. L. Greenaway, S. Ke, T. Culman, K. R. Talley, J. S. Mangum, K. N. Heinselman, R. S. Kingsbury, R. W. Smaha, M. K. Gish, E. M. Miller, K. A. Persson, J. M. Gregoire, S. R. Bauers, J. B. Neaton, A. C. Tamboli, and A. Zakutayev, "Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications", J. Am. Chem. Soc. 144, 13673 (2022)

L. Zhou, E. A. Peterson, K. K. Rao, Y. Lu, X. Li, Y. Lai, S. R. Bauers, M. H. Richter, K. Kan, Y. Wang, P. F. Newhouse, J. Yano, J. B. Neaton, M. Bajdich, and J. M. Gregoire, "Addressing solar photochemistry durability with an amorphous nickel antimonate photoanode", Cell Rep. Phys. Sci. 3, 100959 (2022)

T. Zhu, W. Ruan, Y.-Q. Wang, H.-Z. Tsai, S. Wang, C. Zhang, T. Wang, F. Liou, K. Watanabe, T. Taniguchi, J. B. Neaton, A. Weber-Bargioni, A. Zettl, Z. Qiu, G. Zhang, F. Wang, J. E. Moore, and M. F. Crommie, "Imaging gate-tunable Tomonaga–Luttinger liquids in 1H-MoSe2 mirror twin boundaries", Nature Mat. 7, 748 (2022)

M. R. Filip, D. Qiu, M. Del Ben, and J. B. Neaton, “Screening of Excitons by Organic Cations in Quasi-Two-Dimensional Organic−Inorganic Lead-Halide Perovskites“, Nano Lett. 22, 4870 (2022)

S. E. Gant, J. B. Haber, M. R. Filip, F. Sagredo, D. Wing, G. Ohad, L. Kronik, and J. B. Neaton, “Optimally tuned starting point for single-shot calculations of solids”, Phys. Rev. Mat. 6, 053802 (2022)

J.-H. Lee, P. Hyldgaard, and J. B. Neaton, “An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal-organic frameworks,” J. Chem. Phys. 156, 154113 (2022)

H. Zhang, Y.-T. Shao, R. Chen, X. Chen, S. Susarla, D. Raftrey, J. T. Reichanadter, L. Caretta, X. Huang, N. S. Settineri, Z. Chen, J. Zhou, E. Bourret-Courchesne, P. Ercius, J. Yao, P. Fischer, J. B. Neaton, D. A. Muller, R. J. Birgeneau, and R. Ramesh, “A room temperature polar magnetic metal", Phys. Rev. Mat. 6, 044403 (2022)

S. Wu, Z. Xu, S. C. Haley, S. F. Weber, A. Acharya, E. Maniv, Y. Qiu, A. A. Aczel, N. S. Setterini, J. B. Neaton, J. G. Analytis, and R. J. Birgeneau, “Highly tunable magnetic phases in transition-metal dichalcogenide Fe1/3+δNbS2,” Phys. Rev. X 12, 021003 (2022)

H. Zhang, D. Raftrey, Y.-T. Chan, Y.-T. Shao, R. Chen, X. Chen, X. Huang, J. T. Reichanadter, K. Dong, S. Susarla, L. Caretta, Z. Chen, J. Yao, P. Fischer, J. B. Neaton, W. Wu, D. A. Muller, R. J. Birgeneau, and R. Ramesh, “Room temperature skyrmion lattice in a layered magnet (Fe0.5Co0.5)GeTe2,", Sci. Adv. 8, eabm7103 (2022)

E. Taw and J. B. Neaton, “Accelerated Discovery of CH4 Uptake Capacity Metal-Organic Frameworks Using Bayesian Optimization”, Adv. Theory Simul. 5, 2100515 (2022)

S. Kong, F. Ricci, D. Guevarra, J. B. Neaton, C. P. Gomes, and J. M. Gregoire, “Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings", Nature Comm. 13, 949 (2022)

K. A. Cochrane, J.-H. Lee, C. Kastl, J. B. Haber, T. Zhang, A. Kozhakhmetov, J. A. Robinson, M. Terrones, J. Repp, J. B. Neaton, A. Weber-Bargioni, B. Schuler, “Spin-dependent vibronic response of a carbon radical ion in two-dimensional WS2", Nature. Comm. 12, 7287 (2021)

E. A. Peterson, J. B. Haber, J. B. Neaton, "Superexchange-induced valley splitting in two-dimensional transition metal dichalcogenides: A first-principles study for rational design,"  Phys. Rev. B 104, 205421 (2021). Abstract

M. Acharya, E. Banyas, M. Ramesh, Y. Jiang, A. Fernandez, A. Dasgupta, H. Ling, B. Hanrahan, K. Persson, J. B. Neaton, L. W. Martin, "Exploring the Pb_1-xSr_xHfO3 System and Potential for High Capacitive Energy Storage Density and Efficiency," Adv. Mater. 2105967 (2021). Abstract

M. H. Richter, E. A. Peterson, L. Zhou, A. A. Shinde, P. F. Newhouse, Q. Yan, S. W. Fackler, J. Yano, J. K. Cooper, K. A. Persson, J. B. Neaton, J. M. Gregoire, "Band Edge Energy Tuning through Electronic Character Hybridization in Ternary Metal Vanadates," Chem. Mater. 33, 7242 (2021). Abstract

M. L. Aubrey, A. S. Valdes, M. R. Filip, B. A. Connor, K. P. Lindquist, J. B. Neaton, H. I. Karunadasa, "Directed assembly of layered perovskite heterostructures as single crystals," Nature 597, 355 (2021). Abstract

M. R. Filip, J. B. Haber, and J. B. Neaton, “Phonon Screening of Excitons in Semiconductors: Halide Perovskites and Beyond”, Phys. Rev. Lett. 127, 067401 (2021)

E. Epifanovsky et al, "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package," J. Chem. Phys., 155, 084801 (2021). Abstract

D. Wing, G. Ohad, J. B. Haber, M. R. Filip, S. E. Gant, J. B. Neaton, L. Kronik, "Band gaps of crystalline solids from Wannier-localized-based optimal tuning of a screened range-separated hybrid functional," Proc. Natl. Acad. Sci. 118, e2104556118 (2021). Abstract

R. A. Murphy, L. E. Darago, M. E. Ziebel, E. A. Peterson, E. W. Zaia, M. W. Mara, D. Lussier, E. O. Velasquez, D. K. Shuh, J. J. Urban, J. B. Neaton, J. R. Long, "Exchange Bias in a Layered Metal-Organic Topological Spin Glass," ACS Cent. Sci., 7, 1317 (2021). Abstract

C. Song, T. J. Martinez, J. B. Neaton, "A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods," J. Chem. Phys., 155, 024108 (2021) Abstract

S. F. Weber, J. B. Neaton, "Origins of anisotropic transport in the electrically switchable antiferromagnet Fe1/3NbS2", Phys. Rev. B, 103, 214439 (2021) Abstract

H. Bretscher, Z. Li, J. Xiao, D. Y. Qiu, S. Refaely-Abramson, J. A. Alexander-Webber, A. Tanoh, Y. Fan, G. Delport, C. A. Williams, S. D. Stranks, S. Hofmann, J. B. Neaton, S. G. Louie, A. Rao, "Rational Passivation of Sulfur Vacancy Defects in Two-Dimensional Transition Metal Dichalcogenides," ACS Nano (2021) Abstract

K. P. Lindquist, M. A. Boles, S. A. Mack, J. B. Neaton, H. Karunadasa, "Gold-Cage Perovskites: A Three-Dimensional Au(III)-X Framework Encasing Isolated MX6(3-) Octahedra (M(III) - In, Sb, Bi; X = Cl(-), Br(-), I(-))", J. Am. Chem. Soc., 143, 7440 (2021) Abstract

R.-I. Biega, M. R. Filip, L. Leppert, J. B. Neaton, "Chemically Localized Resonant Excitons in Silver-Pnictogen Halide Double Perovskites," J. Phys. Chem. Lett., 12, 2057 (2021) Abstract

C. Song, J. B. Neaton, T. J. Martinez, "Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method," J. Chem. Phys., 154, 014103 (2021) Abstract

L. Maserati, S. Refaely-Abramson, C. Kastl, C. T. Chen, N. J. Borys, C. N. Eisler, M. S. Collins, T. E. Smidt, E. S. Barnard, M. Strasbourg, E. A. Schriber, B. Shevitski, K. Yao, J. N. Hohman, P. J. Schuck, S. Aloni, J. B. Neaton, A. N. Schwartzberg, "Anisotropic 2D excitons unveiled in organic-inorganic quantum wells," Mater. Horiz., 8, 197 (2021) Abstract

D. Wing, J. B. Neaton, L. Kronik, "Time-Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range-Separated Hybrid Functional," Adv. Theory Simul., 3, 12 (2020) Abstract

D. Umeyama, L. Leppert, B. A. Connor, M. A. Manumpil, J. B. Neaton, H. I. Karunadasa, "Expanded Analogs of Three-Dimensional Lead-Halide Hybrid Perovskites", Angew. Chem. Int. Ed., 59, 19087 (2020) Abstract

S. C. Haley, S. F. Weber, T. Cookmeyer, D. E. Parker, E. Maniv, N. Maksimovic, C. John, S. Doyle, A. Maniv, S. K. Ramakrishna, A. P. Reyes, J. Singleton, J. E. Moore, J. B. Neaton, J. G. Analytis, "Half-magnetization plateau and the origin of threefold symmetry breaking in an electrically switchable triangular antiferromagnet," Phys. Rev. Res., 2, 043020 (2020) Abstract

T. Rangel, M. Del Ben, D. Varsano, G. Antonius, F. Bruneval, F. H. da Jornada, M. J. van Setten, O. K. Orhan, D. D. O'Regan, A. Canning, A. Ferretti, A. Marini, G.-M. Riganese, J. Deslippe, S. G. Louie, J. B. Neaton, "Reproducibility in G0W0 calculations for solids," Comput. Phys. Commun., 255, 107242 (2020) Abstract

Y.-R. Lin, W.-H. Cheng, M. H. Richter, J. S. DuChene, E. A. Peterson, C. M. Went, Z. Y. Al Balushi, D. Jariwala, J. B. Neaton, L.-C. Chen, H. A. Atwater, "Band Edge Tailoring in Few-layer Two-dimensional Molybdenum Sulfides/Selenides Alloys," J. Phys. Chem. C, 124, 22893 (2020) Abstract

M. Acharya, S. A. Mack, A. Fernandez, J. Kim, H. Wang, K. Eriguchi, D. Meyers, V. Gopalan, J. B. Neaton, L. W. Martin, "Searching for New Ferroelectric Materials Using High-Throughput Databases: An Experimental Perspective on BiAlO3 and BiInO3," Chem. Mater., 32, 7274 (2020) Abstract

N. L. Nair, M.-E. Boulanger, F. Laliberté, S. M. Griffin, S. Channa, A. Legros, W. Tabis, J. B. Neaton, L. Taillefer, J. G. Analytis, "Signatures of possible surface states in TaAs," Phys. Rev. B, 102, 075402 (2020) Abstract

S. Mukherjee, S. W. Jung, S. F. Weber, C. Xu, D. Qian, X. Xu, P. K. Biswas, T. K. Kim, L. C. Chapon, M. D. Watson, J. B. Neaton, C. Cacho, "Fermi-crossing Type-II Dirac fermions and topological surface states in NiTe2," Sci. Rep., 10, 12957 (2020) Abstract

E. J. Kim, R. L. Siegelman, H. Z. H. Jiang, A. C. Forse, J.-H. Lee, J. D. Martell, P. J. Milner, J. M. Falkowski, J. B. Neaton, J. A. Reimer, S. C. Weston, J. R. Long, "Cooperative carbon capture and steam regeneration with tetraamine-appended metal-organic frameworks," Science, 369, 392 (2020) Abstract

J.-H. Lee, A. Jaffe, Y. Lin, H. I. Karunadasa, J. B. Neaton, "Origins of the Pressure-Induced Phase Transition and Metallization in the Halide Perovskite (CH3NH3)PbI3," ACS Energy Lett., 5, 2174 (2020) Abstract

K. A. Cochrane, T. Zhang, A. Kozhakhmetov, J.-H. Lee, F. Zhang, C. Doug, J. B. Neaton, J. A. Robinson, M. Terrones, A. Weber-Bargioni, "Intentional carbon doping reveals CH as an abundant charged impurity in nominally undoped synthetic WS2 and WSe2," 2D Materials, 7, 3 (2020) Abstract

M. Delor, A. H. Slavney, N. R. Wolf, M. R. Filip, J. B. Neaton, H. I. Karunadasa, N. S. Ginsberg, "Carrier Diffusion Lengths Exceeding 1 um Despite Trap-Limited Transport in Halide Double Perovskites," ACS Energy Lett., 5, 1337 (2020) Abstract

F. Brown-Altvater, G. Antonius, T. Rangel, M. Giantomassi, C. Draxl, X. Gonze, S. G. Louie, J. B. Neaton, "Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene," Phys. Rev. B, 101, 165102 (2020) Abstract

L. Zhou, A. Shinde, D. Guevarra, J. A. Haber, K. A. Persson, J. B. Neaton, J. M. Gregoire, "Successes and Opportunities for Discovery of Metal Oxide Photoanodes for Solar Fuels Generation," ACS Energy Lett., 5, 1413 (2020) Abstract

T. E. Smidt, S. A. Mack, S. E. Reyes- Lillo, A. Jain, J. B. Neaton, "An automatically curated first-principles database of ferroelectrics," Sci. Data, 7, 72 (2020) Abstract

M. Aghajanian, B. Schuler, K. A. Cochrane, J.-H. Lee, C. Kastl, J. B. Neaton, A. Weber-Bargioni, A. A. Mostofi, J. Lischner, "Resonant and bound states of charged defects in two-dimensional semiconductors," Phys. Rev. B, 101, 081201(R) (2020) Abstract

V. Y. Mao, P. J. Milner, J.-H. Lee, A. C. Forse, E. J. Kim, R. L. Siegelman, C. M. McGuirk, L. B. Porter-Zasada, J. B. Neaton, J. A. Reimer, J. R. Long, "Cooperative Carbon Dioxide Adsorption in Alcoholamine- and Alkoxyalkylamine-Functionalized Metal-Organic Frameworks," Angew. Chem. Int. Ed., 59, 2 (2019) Abstract

L. Maserati, S. Refaely-Abramson, C. Kastl, C. T. Chen, N. J. Borys, C. N. Eisler, M. S. Collins, T. E. Smidt, E. S. Barnard, M. Strasbourg, E. A. Schriber, B. Shevitski, K. Yao, J. N. Hohman, P. J. Schuck, S. Aloni, J. B. Neaton, A. M. Schwartzberg, "Anisotropic 2D excitons unveiled in organic-inorganic quantum wells", Mater. Horiz., (2019) Abstract

A. Jaffe, S. A. Mack, Y. Lin, W. Mao, J. B. Neaton and H. Karunadasa, "High Compression-Induced Conductivity in a Layered Cu-Br Perovskite," Angew. Chem., 10, 1002 (2019) Abstract

L. Leppert, T. Rangel, and J. B. Neaton, "Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW," Phys. Rev. Materials, 3, 103803 (2019) Abstract

B. Schuler, D. Y. Qiu, S. Refaely-Abramson, C. Kastl, C. T. Chen, S. Barja, R. J. Koch, D. F. Ogletree, S. Aloni, A. M. Schwartzberg, J. B. Neaton, S. G. Louie, and A. Weber-Bargioni, "Large Spin-Orbit Splitting of Deep In-Gap Defect States of Engineered Sulfur Vacancies in Monolayer WS2," Phys. Rev. Lett., 123, 076801 (2019) Abstract

B. Schuler, J.-H. Lee, C. Kastl, K. A. Cochrane, C. T. Chen, S. Refaely-Abramson, S. Yuan, E. van Veen, R. Roldán, N. J. Borys, R. J. Koch, S. Aloni, A. M. Schwartzberg, D. F. Ogletree, and J. B. Neaton, "How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin-Orbit Splitting, and Strain," ACS Nano (2019) Abstract

S. Barja, S. Refaely-Abramson, B. Schuler, D. Y. Qiu, A. Pulkin, S. Wickenburg, H. Ryu, M. M. Ugeda, C. Kastl, C. Chen, C. Hwang, A. Schwartzberg, S. Aloni, S.-K. Mo, D. F. Ogletree, M. F. Crommie, O. V. Yazyev, S. G. Louie, J. B. Neaton and A. Weber-Bargioni, "Identifying substitutional oxygen as a prolific defect in monolayer transition metal dichalcogenides", Nat. Commun. 10, 3382 (2019) Abstract

R. L. Siegelman, P. J. Milner, A. C. Forse, J.-H. Lee, K. A. Colwell, J. B. Neaton, J. A. Reimer, S. C. Weston, and J. R. Long, "Water Enables Efficient CO2 Capture from Natural Gas Flue Emissions in an Oxidation-Resistant Diamine-Appended Metal-Organic Framework," J. Am. Chem. Soc., 141, 13171 (2019) Abstract

D. Wing, J. B. Haber, R. Noff, B. Barker, D. A. Egger, A. Ramasubramaniam, S. G. Louie, J. B. Neaton, and L. Kronik, "Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach," Phys. Rev. Mater., 3, 064603 (2019) Abstract

S. F. Weber, S. M. Griffin, and J. B. Neaton, "Topological semimetal features in the multiferroic hexagonal manganites," Phys. Rev. Mater., 3, 064206 (2019) Abstract

Z.-F. Liu, F. H. da Jornada, S. G. Louie, and J. B. Neaton, "Accelerating GW-Based Energy Level Alignment Calculations for Molecule-Metal Interfaces Using a Substrate Screening Approach," J. Chem. Theory Comput., 15, 4218 (2019) Abstract

S. R. Ellis, D. R. Dietze, T. Rangel, F. Brown-Altvater, J. B. Neaton, and R. A. Mathies, "Resonance Raman Characterization of Tetracene Monomer and Nanocrystals: Excited State Lattice Distortions with Implications for Efficient Singlet Fission," J. Phys. Chem. A, 123, 3863 (2019) Abstract

S. A. Mack, S. M. Griffin, and J. B. Neaton, "Emergence of topological electronic phases in elemental lithium under pressure," Proc. Natl. Acad. Sci., 116, 9197 (2019) Abstract

S. E. Reyes-Lillo, K. M. Rabe, and J. B. Neaton, "Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles," Phys. Rev. Mat., 3, 030601(R) (2019) Abstract

M. S. Inkpen, Z.-F. Liu, H. Li, L. M. Campos, J. B. Neaton, and L. Venkataraman, "Non-chemisorbed gold-sulfur binding prevails in self-assembled monolayers," Nat. Chem. 11, 351 (2019) Abstract

S. Refaely-Abramson, Z.-F. Liu, F. Bruneval, and J. B. Neaton, "First-Principles Approach to the Conductance of Covalently Bound Molecular Junctions," J. Phys. Chem. C, 123, 6379 (2019) Abstract

D. W. Latzke, C. Ojeda-Aristizabal, S. M. Griffin, J. D. Denlinger, J. B. Neaton, A. Zettl, and A. Lanzara, "Observation of highly dispersive bands in pure thin film C60," Phys. Rev. B, 99, 045425 (2019). Abstract 

A.Gładysiak, T. N. Nguyen, M. Spodaryk, J.-H. Lee, J. B. Neaton, A. Züttel, and K. C. Stylianou, "Incarceration of Iodine in a Pyrene-Based Metal-Organic Framework," Chem. Eur. J. 25, 501 (2019). Abstract

A. C. Forse, P. J. Milner, J.-H. Lee, H. N. Redfearn, J. Oktawiec, R. L. Siegelman, J. D. Martell, B. Dinakar, L. B. Porter-Zasada, M. I. Gonzalez, J. B. Neaton, J. R. Long, and J. A. Reimer, "Elucidating CO2 Chemisorption in Diamine-Appended Metal-Organic Frameworks," J. Am. Chem. Soc. 140, 18016 (2018). Abstract

J. Witte, J. B. Neaton, and M. Head-Gordon, "Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions," Mol. Phys. 1 (2018). Abstract

H. Ryu, S. Y. Park, L. Li, W. Ren, J. B. Neaton, C. Petrovic, C. Hwang, and S.-K. Mo, "Anisotropic Dirac Fermions in BaMnBi2 and BaZnBi2," Sci. Rep. 8, Article number 15322 (2018). Abstract

S. Refaely-Abramson, D. Y. Qiu, S. G. Louie, and J. B. Neaton, "Defect Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides," Phys. Rev. Lett. 121, 167402 (2018). Abstract

L. Zhou, A. Shinde, S. K. Suram, H. S. Stein, S. R. Bauers, A. Zakutayev, J. S. DuChene, G. Liu, E. A. Peterson, J. B. Neaton, and J. M. Gregoire, "Bi-containing n-FeWO4 Thin Films Provide the Largest Photovoltage and Highest Stability for a Sub-2 eV Band Gap Photoanode," ACS Energy Lett. 3, 4736 (2018). Abstract

K. S. Pedersen, P. Perlepe, M. L. Aubrey, D. N. Woodruff, S. E. Reyes-Lillo, A. Reinholdt, L. Voigt, Z. Li, K. Borup, M. Rouzieres, D. Samohvalov, F. Wilhelm, A. Rogalev, J. B. Neaton, J. R. Long, and R. Clerac, "Formation of the layered conductive magnet CrCl2(pyrazine)2 through redox-active coordination chemistry," Nat. Chem. 10, 1056 (2018). Abstract

F. Qiu, J. R. Edison, Z. Preisler, Y.-F. Zhang, G. Li, A. Pan, C.-H. Hsu, T. M. Mattox, P. Ercius, C. Song, K. Bustillo, M. A. Brady, E. W. Zaia, S. Jeong, J. B. Neaton, S. Du, S. Whitelam, and J. J. Urban, "Design Rules for Self-Assembly of 2D Nanocrystal/Metal-Organic Framework Superstructures," Angew. Chem. 130, 13356 (2018). Abstract

A. H. Slavney, L. Leppert, A. S. Valdes, D. Bartesaghi, T. J. Savenije, J. B. Neaton, and H. I. Karunadasa, "Small-Band-Gap Halide Double Perovskites," Angew. Chem. Int. Ed. 57, 12765 (2018). Abstract

J. K. Cooper, S. E. Reyes-Lillo, L. H. Hess, C.-M. Jiang, J. B. Neaton, and I. D. Sharp, "Physical Origins of the Transient Absorption Spectra and Dynamics in Thin-Film Semiconductors: The Case of BiVO4," J. Phys. Chem. C 122, 20642 (2018). Abstract

J. Kundu, J. F. Stilck, J.-H. Lee, J. B. Neaton, D. Prendergast, and S. Whitelam, "Cooperative Gas Adsorption without a Phase Transition in Metal-Organic Frameworks," Phys. Rev. Lett, 121, 015701 (2018). Abstract

M. Park, A. J. Neukirch, S. E. Reyes-Lillo, M. Lai, S. R. Ellis, D. Dietze, J. B. Neaton, P. Yang, S. Tretiak, and R. A. Mathies, "Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite," Nat. Commun. 9,  2525 (2018). Abstract

P. F. Newhouse, D. Guevarra, M. Umehara, S. E. Reyes-Lillo, L. Zhou, D. A. Boyd, S. K. Suram, J. K. Cooper, J. A. Haber, J. B. Neaton, and J. M. Gregoire, "Combinatorial alloying improves bismuth vanadate photoanodes via reduced monoclinic distortion," Energy Environ. Sci., 11, 2444 (2018). Abstract

M. L. Aubrey, B. M. Wiers, S. C. Andrews, T. Sakurai, S. E. Reyes-Lillo, S. M. Hamed, C.-J. Yu, L. E. Darago, J. A. Mason, J.-O. Baeg, F. Grandjean, G. J. Long, S. Seki, J. B. Neaton, P. Yang, and J. R. Long, "Electron delocalization and charge mobility as a function of reduction in a metal–organic framework," Nat. Mater. 17, 625 (2018). Abstract

Jung-Hoon Lee,  Rebecca L. Siegelman, L. Maserati, T. Rangel, B. A. Helms, J. R. Long, and J. B. Neaton, "Enhancement of CO2 binding and mechanical properties upon diamine functionalization of M2(dobpdc) metal-organic frameworks," Chem. Sci. 9, 5197 (2018). Abstract

M. Delor, J. Dai, T. D. Roberts, J. R. Rogers, S. M. Hamed, J. B. Neaton, P. L. Geissler, M. B. Francis, and N. S. Ginsberg, "Exploiting Chromophore-Protein Interactions through Linker Engineering To Tune Photoinduced Dynamics in a Biomimetic Light-Harvesting Platform," J. Am. Chem. Soc., 140, 6278 (2018). Abstract

K. Frohna, T. Deshpande, J. Harter, W. Peng, B. A. Barker, J. B. Neaton, S. G. Louie, O. M. Bakr, D. Hsieh, and M. Bernardi, "Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals," Nat. Commun. 9, 1829 (2018). Abstract

A. K. Manna, S. Refaely-Abramson, A. M. Reilly, A. Tkatchenko, J. B. Neaton, and L. Kronik, "Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional," J. Chem. Theory Comput. 14, 2919 (2018). Abstract

D. J. Garfield, N. J. Borys, S. M. Hamed, N. A. Torquato, C. A. Tajon, B. Tian, B. Shevitski, E. S. Barnard, Y. Doug Suh, S. Aloni, J. B. Neaton, E. M. Chan, B. E. Cohen, and P. J. Schuck, "Enrichment of molecular antenna triplets amplifies upconverting nanoparticle emission," Nat. Photonics 12, 402 (2018). Abstract

R. Xu, R. Gao, S. E. Reyes-Lillo, S. Saremi, Y. Dong, H. Lu, Z. Chen, X. Lu, Y. Qi, S.-L. Hsu, A. R. Damodaran, H. Zhou, J. B. Neaton, and L. W. Martin, "Reducing Coercive-Field Scaling in Ferroelectric Thin Films via Orientation Control," ACS Nano 12, 4736 (2018). Abstract

B. A. Connor, L. Leppert, M. D. Smith, J. B. Neaton, and H. I. Karunadasa, "Layered Halide Double Perovskites: Dimensional Reduction of Cs2AgBiBr6," J. Am. Chem. Soc. 140, 5235 (2018). Abstract

B. D. Folie, J. B. Haber, S. Refaely-Abramson, J. B. Neaton, and N. S. Ginsberg, "Long-Lived Correlated Triplet Pairs in a π-Stacked Crystalline Pentacene Derivative," J. Am. Chem. Soc., 140, 2326 (2018). Abstract

J. M. Brisendine, S. Refaely-Abramson, Z.-F. Liu, J. Cui, F. Ng, J. B. Neaton, R. L. Koder, and L. Venkataraman, "Probing Charge Transport through Peptide Bonds," J. Phys. Chem. Lett. 9, 763 (2018). Abstract

N. L. Nair, P. T. Dumitrescu, S. Channa, S. M. Griffin, J. B. Neaton, A. C. Potter, and J. G. Analytis, "Thermodynamic signature of Dirac electrons across a possible topological transition in ZrTe5," Phys. Rev. B 97, 041111(R) (2018). Abstract

R. Kealhofer, S. Jang, S. M. Griffin, C. John, K. A. Benavides, S. Doyle, T. Helm, P. J. W. Moll, J. B. Neaton, J. Y. Chan, J. D. Denlinger, and J. G. Analytis, "Observation of a two-dimensional Fermi surface and Dirac dispersion in YbMnSb2," Phys. Rev. B 97, 045109 (2018). Abstract

Y. Hochberg, Y. Kahn, M. Lisanti, K. M. Zurek, A. G. Grushin, R. Ilan, S. M. Griffin, Z.-F. Liu, S. F. Weber, and J. B. Neaton, "Detection of sub-MeV dark matter with three-dimensional Dirac materials," Phys. Rev. D 97, 015004 (2018). Abstract

T. Rangel, A. Rinn, S. Sharifzadeh, F. H. da Jornada, A. Pick, S. G. Louie, G. Witte, L. Kronik, J. B. Neaton, and S. Chatterjee, "Low-lying excited states in crystalline perylene," Proc. Natl. Acad. Sci. 115, 284 (2018). Abstract

S. Refaely-Abramson, F. H. da Jornada, S. G. Louie, and J. B. Neaton, "Origins of Singlet Fission in Solid Pentacene from an ab initio Green’s Function Approach," Phys. Rev. Lett. 119, 267401 (2017). Abstract

S. F. Weber, R. Chen, Q. Yan, and J. B. Neaton, "Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations," Phys. Rev. B 96, 235145 (2017). Abstract

P. F. Newhouse, S. E. Reyes-Lillo, G. Li, L. Zhou, A. Shinde, D. Guevarra, S. K. Suram, E. Soedarmadji, M. H. Richter, X. Qu, K. Persson, J. B. Neaton, and J. M. Gregoire, "Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode," Chem. Mater. 29, 10027 (2017). Abstract

X. Yin, Y. Zang, L. Zhu, J. Z. Low, Z.-F. Liu, J. Cui, J. B. Neaton, L. Venkataraman, and L. M. Campos, "A reversible single-molecule switch based on activated antiaromaticity," Sci. Adv. 3, eaao2615 (2017). Abstract

J. B. Neaton, "A direct look at halogen bonds," Science 358, 167 (2017). Summary

Y. Zang, A. Pinkard, Z.-F. Liu, J. B. Neaton, M. L. Steigerwald, X. Roy, and L. Venkataraman, "Electronically Transparent Au–N Bonds for Molecular Junctions," J. Am. Chem. Soc. 139, 14845 (2017). Abstract

R. Chen, H. Chun Po, J. B. Neaton, and A. Vishwanath, "Topological materials discovery using electron filling constraints," Nature Phys., Nature Physics 14, 55 (2017). Abstract

Z.-F. Liu and J. B. Neaton, "Voltage Dependence of Molecule–Electrode Coupling in Biased Molecular Junctions," J. Phys. Chem. C 121, 21136 (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

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

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

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

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

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

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

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

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

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

G. W. Mann, K. Lee, M. Cococcioni, B. Smit, and J. B. Neaton, "First-principles Hubbard U 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

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

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

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

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

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

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

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

F. Bruneval, S. M. Hamed, and J. B. Neaton, "A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules," J. Chem. Phys. 142, 244101 (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," Nat. Commun. 6, 7044 (2015). Abstract

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

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

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

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

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

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

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

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

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

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

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

J. B. Neaton, "Single-molecule junctions: Thermoelectricity at the gate," Nature Nanotechnol. 9, 876 (2014). Abstract

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

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

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

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

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

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

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

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

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

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

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. 111, 10928 (2014). Abstract

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

J. B. Neaton, "Visions for a molecular future," Nature Nano. 8, 385 (2013), invited commentary. Article

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

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

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

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

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

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

R. F. Berger and J. B. Neaton, "Computational design of low-band-gap double perovskites," Phys. Rev. B 86, 165211 (2012). Abstract

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

J. B. Neaton, K. H. Khoo, C. D. Spataru, and 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

K. Johnston, X. Huang, J. B. Neaton, and K. M. Rabe, “First-principles study of symmetry lowering and polarization in BaTiO3/SrTiO3 superlattices”, Phys. Rev. B. 71, 100103 (R) (2005) 

A. Antons, J. B. Neaton, K. M. Rabe, and D. Vanderbilt, “Tunability of SrTiO3 under strain and external electric fields from first principles,” Phys. Rev. B 71, 024102 (2005)

J. B. Neaton, U. V. Waghmare, C. Ederer, N. A. Spaldin, and K. M. Rabe, “First-principles study of ferroelectricity in multiferroic BiFeO3,” Phys. Rev. B 71, 014113 (2005)

O. Dieguez, S. Tinte, A. Antons, C. Bungaro, J. B. Neaton, K. M. Rabe, and D. Vanderbilt, “Ab initio study of the phase diagram of epitaxial BaTiO3”, Phys. Rev. B 69, 212101 (2004)

S. Ghosh, J. B. Neaton, A. Antons, M. H. Cohen, and P. L. Leath, “First-principles description of phonons in Ni50Pt50 disordered alloys: the role of relaxation”, Phys. Rev. B 70, 024206 (2004)

A. Bergara, J. B. Neaton, and N. W. Ashcroft, “Ferromagnetic instabilities in atomically-thin lithium and sodium nanowires”, Int. J. Quantum Chem. 91, 239 (2003)

L. He, J. B. Neaton, M. H. Cohen, and D. Vanderbilt, “Lattice dielectric response of CdCu3Ti4O12 and of CaCu3Ti4O12 at infrared frequencies”, Phys. Rev. B 67, 012103 (2003)

J. B. Neaton and K. M. Rabe,“TheoryofpolarizationenhancementinepitaxialBaTiO3/SrTiO3superlattices”, Appl. Phys. Lett 82, 1586 (2003)

J. Wang, J. B. Neaton, H. Zheng, V. Nagarajan, B. Liu, S. B.Ogale, D. Viehland, V. Venugopalan, D. G. Schlom, M. Wuttig, R. Ramesh, U. V. Waghmare, N. A. Spaldin, and K. M. Rabe, “Epitaxial BiFeO3 multiferroic thin film heterostructures”, Science 299, 1719 (2003)

M.  H. Cohen, J.  B. Neaton, L. He, and D. Vanderbilt, “Extrinsic models of the large dielectric response of CaCu3Ti4O12.”, J. Appl. Phys. 94, 3299 (2003)

K. Nagao, J. B. Neaton, and N. W. Ashcroft, “Adhesion at a Cu/SiO2 interface from first principles,” Phys. Rev. B 68, 125403 (2003)

L. He, J. B. Neaton, M. H. Cohen, D. Vanderbilt, and C. C. Homes, “First-principles study of the structure and lattice dielectric response of CaCu3Ti4O12”, Phys. Rev. B. 65, 214112 (2002)

J. B. Neaton and N. W. Ashcroft, “Low-energy linear structures of dense oxygen: implications for the e-phase”, Phys. Rev. Lett. 88, 205503 (2002)

M. H. Cohen, J. Iniguez, and J. B. Neaton, “Flat branches and pressure amorphization”, J. Non-Cryst. Sol. 307-310, 602 (2002)

J. Iniguez, J. B. Neaton, and D. Vanderbilt, ``Effective-Hamiltonian modeling of external pressures in ferroelectric perovskites,'' in Fundamental Physics of Ferroelectrics 2002, R.E. Cohen, ed. (AIP, Melville, New York, 2002), p. 56

J. B. Neaton, C.-L. Hsueh, and K. M. Rabe, “Enhanced polarization in strained BaTiO3 from first principles”, Mat. Res. Soc. Symp. Proc. 718, 311 (2002)

M. H. Cohen, J. Iniguez, and J. B. Neaton, “Pressure amorphization through displacive disorder”, Eur. Phys. J. E 9, 239 (2002)

J. B. Neaton and N. W. Ashcroft, “On the constitution of sodium at higher densities”, Phys. Rev. Lett. 86, 2830 (2001)

D. A. Muller and J. B. Neaton, “Evolution of Interfacial Electronic Structure During Thermal Oxidation” in Fundamental Aspects of Silicon Oxidation (Y. J. Chabal, Ed.), (Springer, 2001)

J. B. Neaton, D. A. Muller, and N. W. Ashcroft, “Electronic properties of the Si/SiO2 interface from first principles”, Phys. Rev. Lett. 85, 1298 (2000)

A. Bergara, J. B. Neaton, and N. W. Ashcroft, “Pairing, pi-bonding, and nonlocality in a dense lithium monolayer”, Phys. Rev. B. 62, 8494 (2000)

J. B. Neaton and N. W. Ashcroft, “Pairing in dense lithium”, Nature 400, 141 (1999)