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.
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.
SrTiO3 may be engineered for more efficient absorption of solar energy.
Passivating surfaces and nanostructures with organic molecules can adapt them for water splitting applications.
R. Poloni, K. Lee, R. F. Berger, B. Smit, and J. B. Neaton, "Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites," J. Phys. Chem. Lett. 5, 861 (2014). Abstract
B. Capozzi, Q. Chen, P. Darancet, M. Kotiuga, M. Buzzeo, J. B. Neaton, C. Nuckolls, and L. Venkataraman, "Tunable Charge Transport in Single-Molecule Junctions via Electrolytic Gating," Nano Lett., Article ASAP (2014). Abstract
J. Kim, L.-C. Lin, K. Lee, J. B. Neaton, and B. Smit, "Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations," J. Phys. Chem. C 118, 2693 (2014). Abstract
T. Kim, P. Darancet, J. R. Widawsky, M. Kotiuga, S. Y. Quek, J. B. Neaton, and L. Venkataraman, "Determination of Energy Level Alignment and Coupling Strength in 4,4′-Bipyridine Single-Molecule Junctions," Nano Lett. 14, 794 (2014). Abstract
Y. Li, P. Doak, L. Kronik, J. B. Neaton, and D. Natelson, "Voltage tuning of vibrational mode energies in single-molecule junctions," Proc. Natl. Acad. Sci. 111, 1282 (2014). Abstract
K. Lee, W. C. Isley, A. L. Dzubak, P. Verma, S. J. Stoneburner, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, L.-C. Lin, J. Kim, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, "Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4," J. Am. Chem. Soc. 136, 698 (2014). Abstract
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, arXiv.org
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
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
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