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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

Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactions

Heather M Netzloff1, Michael A Collins, Mark S Gordon

  • 1Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.

The Journal of Chemical Physics
|May 6, 2006
PubMed

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