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 »
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.
WHAT'S NEW
09.05.16
Congratulations to Michele Kotiuga who completed her PhD and has just started a postdoc at Rutgers. Best wishes Michele!
10.4.15
Long 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!
11.3.14
Congratulations 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!
8.12.14
Welcome to our new postdoc Ru Chen, and to Fabien Bruneval, who is visiting the group for one year.
8.1.14
Sahar Sharifzadeh started her new job as assistant professor at Boston University. Best of luck, Sahar. We will miss you!
RECENT PUBLICATIONS
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
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