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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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Published on: April 12, 2019

Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111)

C Díaz1, E Pijper, R A Olsen

  • 1Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, Post Office Box 9502, 2300 RA Leiden, Netherlands.

Science (New York, N.Y.)
|November 7, 2009
PubMed

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