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.
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.
Congratulations to Michele Kotiuga who completed her PhD and has just started a postdoc at Rutgers. Best wishes Michele!
Welcome to Sinead Griffin, who recently joined our lab as postdoc!
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!
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!
Welcome to our new postdoc Ru Chen, and to Fabien Bruneval, who is visiting the group for one year.
Sahar Sharifzadeh started her new job as assistant professor at Boston University. Best of luck, Sahar. We will miss you!
News Archive »
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., in press (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
All Publications »