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Updated: Feb 4, 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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Force Field Parametrization from the Hirshfeld Molecular Electronic Density

Alexander Pérez de la Luz1, Jorge Alberto Aguilar-Pineda1, José Guillermo Méndez-Bermúdez2

  • 1Departamento de Química , Universidad Autónoma Metropolitana-Iztapalapa. Av. San Rafael Atlixco 186, Col. Vicentina , Ciudad de México 09340 , México.

Journal of Chemical Theory and Computation
|October 3, 2018
PubMed

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