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.


2014 01 25



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

2013 11 05 (2)



Recently, Jeff was named director of the Molecular Foundry, and he accepted a faculty position at the Department of Physics at UC Berkeley, starting January 1st. Congratulations, Jeff!

2013 11 05



Welcome to our three newest postdocs, Marco Bernardi, Tonatiuh Rangel Gordillo, and Kristian Berland.

2013 07 02



Jeff has been named Acting Director of The Molecular Foundry. Congratulations, Jeff!

2012 12 01



New graduate students Florian Altvater and Samia Hamed join the group. Welcome!

2012 10 01


Welcome to new postdocs, Kyuho Lee and Zhenfei Liu!

News Archive »


90 Haxton PRL
T. K. Haxton, H. Zhou, I. Tamblyn, D. Eom, Z. Hu, J. B. Neaton, T. F. Heinz, S. Whitelam, "Competing thermodynamic and dynamic factors select molecular assemblies on a gold surface," Phys. Rev. Lett. 111, 265701 (2013). Abstract,
89 Batra Nano Letters
A. Batra, P. T. Darancet, Q. Chen, J. Meisner, J. R. Widawsky, J. B. Neaton, C. Nuckolls, and L. Venkataraman, "Tuning Rectification in Single-Molecular Diodes," Nano Lett. 13, 6233 (2013). Abstract
88 Goldstein ACS Nano
A. P. Goldstein, S. C. Andrews, R. F. Berger, V. R. Radmilovic, J. B. Neaton, and P. Yang, "Zigzag Inversion Domain Boundaries in Indium Zinc Oxide-Based Nanowires: Structure and Formation," ACS Nano, Article ASAP 7, 10747 (2013). Abstract
87 Drisdell JACS
W. S. Drisdell, R. Poloni, T. M. McDonald, J. R. Long, B. Smit, J. B. Neaton, D. G. Prendergast, and J. B. Kortright, "Probing adsorption interactions in metal-organic frameworks using X-ray spectroscopy," J. Am. Chem. Soc. 135, 18183 (2013). Abstract
86 Martin PCCP
R. L. Martin, L.-C. Lin, K. Lee, J. B. Neaton, B. Smit, and M. Haranczyk, "Methane storage capabilities of diamond analogues," Phys. Chem. Chem. Phys. 15, 20937 (2013). Abstract
85 Ugeda JPCC
M. Ugeda, M. Yu, A. Bradley, P. Doak, W. Liu, G. Moore, I. Sharp, T. D. Tilley, J. B. Neaton, and M. F. Crommie, "Adsorption and Stability of π-bonded Ethylene on GaP(110)," J. Phys. Chem. C 117, 26091 (2013). Abstract
S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J. B. Neaton, and L. Kronik, "Gap renormalization of molecular crystals from density-functional theory," Phys. Rev. B 88, 081204(R) (2013). Abstract
83 Neaton Nature Nano
J. B. Neaton, "Visions for a molecular future," Nature Nano. 8, 385 (2013), invited commentary. Article
82 Sharifzadeh JPCL
S. Sharifzadeh, P. Darancet, L. Kronik, and J. B. Neaton, "Low-energy charge-transfer excitons in organic solids from first-principles: The case of pentacene," J. Phys. Chem. Lett. 4, 2197 (2013). Abstract
81 Yu JPCL

M. Yu, P. Doak, I. Tamblyn, and J. B. Neaton, " Theory of covalent adsorbate frontier orbital energies on functionalized light-absorbing semiconductor surfaces," J. Phys. Chem. Lett., 4, 1701 (2013). Abstract

All Publications »

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