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Updated: Aug 3, 2026

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

Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous

C R A Catlow1, S A French, A A Sokol

  • 1Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, UK. richard@ri.ac.uk

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|May 20, 2005
PubMed

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