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Updated: May 23, 2026

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

Published on: April 12, 2019

Quantum mechanical modeling of catalytic processes

Alexis T Bell1, Martin Head-Gordon

  • 1Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA 94720, USA. bell@cchem.berkeley.edu

Annual Review of Chemical and Biomolecular Engineering
|March 22, 2012
PubMed

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