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Updated: Jul 6, 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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Kinetic Monte Carlo modeling of chemical reactions coupled with heat transfer

Thomas C Castonguay1, Feng Wang

  • 1Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA.

The Journal of Chemical Physics
|April 2, 2008
PubMed

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