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Updated: Aug 15, 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

Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials

H Zhou1, R Feng, D J Diestler

  • 1Department of Engineering Mechanics, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.

The Journal of Chemical Physics
|November 5, 2005
PubMed

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