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Updated: Mar 10, 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

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KinCat: Kinetic Monte Carlo Parallel Computations of Surface Kinetics in Heterogeneous Catalysis

Craig Daniels1, Nathan V Roberts1, Kyungjoo Kim1

  • 1Sandia National Laboratories, Albuquerque, New Mexico 87123, United States.

Journal of Chemical Theory and Computation
|March 9, 2026
PubMed

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