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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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Electric Fields in Catalysis: From Enzymes to Molecular Catalysts

Nadia G Léonard1, Rakia Dhaoui1, Teera Chantarojsiri2

  • 1Department of Chemistry, University of California, Irvine, California 92697, United States.

ACS Catalysis
|October 17, 2022
PubMed

Keywords:
bioinorganiccatalysisdipoleselectric fieldselectrostaticsredox reactionstransition metals

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