Often taking place in close collaboration with experiments, Dr. Neaton’s current research emphasizes:  the development and use of ab initio and analytical methods for the understanding of complex and correlated condensed phases of organic and inorganic solids, nanostructures, and interfaces; electronic excited state phenomena, including quasiparticle and optical excitations; weak interactions in nanoporous materials; and low-dimensional transport behavior, particularly in single-molecule junctions.  An important context for his research of late has been renewable energy, where novel materials, excited states, oxides, organics, and interfaces feature prominently.

In JCAP, Dr. Neaton s emphasis is on the development and use of high-throughput computational methods, in conjunction with advanced electronic structure approaches for parameter-free calculation of excited states and charge dynamics, for discovery and prediction of new photocatalytically-active materials for, and phenomena relevant to, CO2 reduction and water oxidation.


Recent Publications

Yan, Q. et al. Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting. Advanced Energy Materials, DOI: 10.1002/aenm.201401840 (2015).

Yu, J. et al. First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst. Chemical Communications 51, 2867-2870, DOI: 10.1039/C4CC08111K (2015).

Zhou, L. et al. High Throughput Discovery of Solar Fuels Photoanodes in the CuO−V2O5 System. Advanced Energy Materials, DOI: 10.1002/aenm.201500968 (2015).


Additional Information

Neaton Group:  http://commons.lbl.gov/display/neatongroup/Home/