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Updated: Jun 17, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation

Alex J W Thom1, Eric J Sundstrom, Martin Head-Gordon

  • 1Department of Chemistry, University of California Berkeley, California 94720, USA. alex.thom@berkeley.edu

Physical Chemistry Chemical Physics : PCCP
|December 22, 2009
PubMed

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