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Updated: Oct 27, 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

Published on: April 12, 2019

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Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical

César Barrales-Martínez1, Soledad Gutiérrez-Oliva2, Alejandro Toro-Labbé2

  • 1Departamento de Química Orgánica y Fisicoquímica, Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Sergio Livingstone 1007, Independencia, Santiago, Chile.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|July 22, 2021
PubMed

Keywords:
driving forcesenergy decompositioninteracting quantum atomsreaction forcereaction mechanism

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