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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

A molecular-dynamics study of a model S(N)1 dissociation reaction at the water liquid/vapor interface

Nicole Winter1, Ilan Benjamin

  • 1Department of Chemistry, University of California, Santa Cruz, California 95064, USA.

The Journal of Chemical Physics
|May 28, 2005
PubMed

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