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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 »
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
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