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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

Optimization of a molecular mechanics force field for polyoxometalates based on a genetic algorithm

Blandine Courcot1, Adam J Bridgeman

  • 1School of Chemistry, The University of Sydney, New South Wales 2006, Australia. b.courcot@chem.usyd.edu.au

Journal of Computational Chemistry
|July 24, 2010
PubMed

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