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The Neaton Group
We are a multidisciplinary theory and computation group working at the intersection of physics, chemistry, and materials science. We interact closely with experimental groups to guide and be inspired by studies of new materials and phenomena in the context of nanoscience and renewable energy applications, and to validate and further develop our understanding of condensed phase systems. More »
We are part of the Theory of Nanostructured Materials Facility of the Molecular Foundry, a DOE nanoscience center at Lawrence Berkeley National Laboratory. Free access to our computational tools and expertise is available through the Molecular Foundry User Program.
RESEARCH HIGHLIGHTS
 Predicted adsorption behavior of small molecules at open-metal sites in MOF-74 variants provides insight into gas storage and separation properties of nanoporous materials.
 Self-energy corrected DFT calculation of spin-dependent transport, within non-equilibrium Green's function (NEGF) framework.
SrTiO3 may be engineered for more efficient absorption of solar energy.
 Ligand choice can enhance carbon dioxide's ability to bind to MOFs by a factor of 2 to 3, yielding clues for making better carbon-capture systems.
 Visualizing optical excitations in a pentacene crystal reveals a delocalized exciton wavefunction with charge transfer character.
09.05.16Congratulations to Michele Kotiuga who completed her PhD and has just started a postdoc at Rutgers. Best wishes Michele!
12.5.15Welcome to Sinead Griffin, who recently joined our lab as postdoc!
10.4.15Long overdue update: Congratulations to Peter Doak, who finished his PhD at the end of last year, and now has a postdoc position at Oak Ridge National Laboratory. Kyuho Lee accepted a position as Senior R&D Engineer at Synopsys in Mountain View. And a warm welcome to Linn Leppert who recently joined the Neaton group as postdoc!
11.3.14Congratulations to Josh Howe, who finished his PhD and is already off to Georgia Tech for a postdoc position. Zhiping Wang recently joined the Lester group on campus. All the best to you! We'll see you around. And a warm welcome to our newest postdoc, Sebastian Reyes Lillo!
8.12.14Welcome to our new postdoc Ru Chen, and to Fabien Bruneval, who is visiting the group for one year.
8.1.14Sahar Sharifzadeh started her new job as assistant professor at Boston University. Best of luck, Sahar. We will miss you!
News Archive »
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
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