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Updated: Aug 1, 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

A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations

J Gao1, X Xia

  • 1Department of Chemistry, State University of New York, Buffalo 14214.

Science (New York, N.Y.)
|October 23, 1992
PubMed

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