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Updated: Jul 8, 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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埃伦费斯特力场:基于电子密度函数的视角

Aldo J Mortera-Carbonell1, Evelio Francisco2, Ángel Martín Pendás2

  • 1Departamento de Física y Química Teórica, Facultad de Química, UNAM, Ciudad de México 04510, Mexico.

The Journal of chemical physics
|December 18, 2023
PubMed
概括

埃伦费斯特力场 (EhF) 通过分析电子密度,准确地描述分子相互作用,避免虚假点. 该方法可靠地定义了各种化学系统的原子盆地和分子结构.

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Finite Element Modelling of a Cellular Electric Microenvironment08:23

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