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Updated: Sep 28, 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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Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges

M Pineda1, M Stamatakis1

  • 1Thomas Young Centre and Department of Chemical Engineering, University College London, Roberts Building, Torrington Place, London WC1E 7JE, United Kingdom.

The Journal of Chemical Physics
|April 2, 2022
PubMed

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