Publications

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

E. Epifanovsky, A. T. B. Gilbert, X. Feng, J.-H. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z.-Q. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P.-T. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Boldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, A. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y.-P. Li, J. Liang, M. Liebenthal, H.-H. Lin, Y.-S. Lin, F. Liu, K.-Y. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S.-P. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaans, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y.-C. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornal, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J.-D. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C.-P. Hsu, T.-C. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W.Z. Liang, N. J. Mayhall, W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. V. Voorhis, T. A. Weslowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov, "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, 15, 8780 (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

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

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, 2 (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

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 Pb_1+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

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

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

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