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Updated: Nov 2, 2025

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

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Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for

Steven M Maley1, Doo-Hyun Kwon1, Nick Rollins1

  • 1Department of Chemistry and Biochemistry, Brigham Young University Provo Utah 84602 USA dhe@chem.byu.edu.

Chemical Science
|June 7, 2021
PubMed

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