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Updated: Aug 12, 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

Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent

Yan Zhao1, Nathan E Schultz, D G Truhlar

  • 1Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, USA.

The Journal of Chemical Physics
|November 5, 2005
PubMed

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