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Updated: Jul 19, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

A "partitioned leaping" approach for multiscale modeling of chemical reaction dynamics

Leonard A Harris1, Paulette Clancy

  • 1School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USA. lh64@cornell.edu

The Journal of Chemical Physics
|October 18, 2006
PubMed

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