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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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

A recent development in computational chemistry: chemical reactions from first principles molecular dynamics

Veronique van Speybroeck1, Robert J Meier

  • 1Laboratory of Theoretical Physics, Ghent University, Proeftuinstraat 86, Gent, Belgium 9000.

Chemical Society Reviews
|June 10, 2003
PubMed

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