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.


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!

2014 07 21



Lots of changes in our group: A belated welcome to our new postdoc Jie Yu, and our summer students Stephanie Mack and David Gee. Aditi Krishnapriyan started grad school in Stanford, and Christian Günthner went back to Germany to finish his Master thesis. We wish you all the best!

2014 01 25



Welcome to our newest group members, Greg Mann, Aditi Krishnapriyan, and Christian Günthner!

News Archive »


37 Bernardi
M. Bernardi, D. Vigil-Fowler, C. S. Ong, J. B. Neaton, and S. G. Louie, "Ab initio study of hot electrons in GaAs," Proc. Natl. Acad. Sci. U.S.A., published online before print (2015). Abstract
35 Egger NanoLett
D. A. Egger, Z.-F. Liu, J. B. Neaton, and L. Kronik, "Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory," Nano Lett. 15, 2448 (2015). Abstract
34 McDonald Nature
T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long, "Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks" Nature 519, 303 (2015). Abstract
33 Liu JComputP
F. Liu, L. Lin, D. Vigil-Fowler, J. Lischner, A. F. Kemper, S. Sharifzadeh, F. H. da Jornada, J. Deslippe, C. Yang, J. B. Neaton, and S. G. Louie, "Numerical integration for ab initio many-electron self energy calculations within the GW approximation," J. Comput. Phys. 286, 1 (2015). Abstract
32 Yan AEM
Q. Yan, G. Li, P. F. Newhouse, J. Yu, K. A. Persson, J. M. Gregoire, and J. B. Neaton, "Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting," Adv. Energy Mater., Early View (2015). Abstract
31 Yu CC
J. Yu, Q. Yan, W. Chen, A. Jain, J. B. Neaton, and K. A. Persson, "First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst," Chem. Commun. 51, 2867 (2015). Abstract
30 Coto JCTC
P. B. Coto, S. Sharifzadeh, J. B. Neaton, and M. Thoss, "The low-lying electronic excited states of pentacene oligomers: A comparative electronic structure study in the context of singlet fission," J. Chem. Theory Comput. 11, 147 (2015). Abstract
29 Lee CM
K. Lee, J. D. Howe, L.-C. Lin, B. Smit, and J. B. Neaton, "Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design," Chem. Mater. 27, 668 (2015). Abstract
28 Chang ChemMat
W. B. Chang, C.-K. Mai, M. Kotiuga, J. B. Neaton, G. C. Bazan, and R. A. Segalman, "Controlling the Thermoelectric Properties of Thiophene-Derived Single-Molecule Junctions," Chem. Mater. 26, 7229 (2014). Abstract
27 Sharifzadeh AFM
S. Sharifzadeh, C. Y. Wong, H. Wu, B. L. Cotts, L. Kronik, N. S. Ginsberg, and J. B. Neaton, "Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene," Adv. Funct. Mater. 25, 2038 (2015). Abstract

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