Comprehensive method based on model free method and IKP method for evaluating kinetic parameters of solid state

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Updated: May 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

Yunqing Han1, Tianxiang Li, Kozo Saito

  • 1Department of Mechanical Engineering, University of Kentucky, Lexington, Kentucky 40506, USA.

Journal of Computational Chemistry
|August 29, 2012
PubMed

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