Skip to end of metadata
Go to start of metadata

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.


2016 05 09


Congratulations to Michele Kotiuga who completed her PhD and has just started a postdoc at Rutgers. Best wishes Michele!

2015 05 12


Welcome to Sinead Griffin, who recently joined our lab as postdoc!

2015 04 10


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!

2014 11 03


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!

2014 08 12


Welcome to our new postdoc Ru Chen, and to Fabien Bruneval, who is visiting the group for one year.

2014 08 01


Sahar Sharifzadeh started her new job as assistant professor at Boston University. Best of luck, Sahar. We will miss you!

News Archive »


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

2017 24 Weber

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

2017 19 Zang JACS

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

2017 17 Liu JPCC

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

All Publications »