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Updated: May 31, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Distinguishing Ideal and Non-Ideal Chemical Systems Based on Kinetic Behavior

Gregory Yablonsky1, Vladislav Fedotov2

  • 1Department of Energy, Environmental and Chemical Engineering, McKelvey School of Engineering, Washington University in St Louis, St. Louis, MO 63130, USA.

Entropy (Basel, Switzerland)
|January 24, 2025
PubMed

Keywords:
CPE-extremum pointMarcelin–de Donde kineticfingerprintintersection pointnon-ideal chemical systemsone- and two-step mechanism

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