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Updated: Aug 7, 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

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Comparative assessment of density functional methods for 3d transition-metal chemistry

Yan Zhao1, Donald G Truhlar

  • 1Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA.

The Journal of Chemical Physics
|June 21, 2006
PubMed

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