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Updated: Jul 20, 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

酸化马德里-2019力场:一个H3O+具有缩放电荷的刚性模型

S Blazquez1, M de Lucas1, C Vega1

  • 1Depto. de Química Física I, Fac. Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain.

The Journal of chemical physics
|May 6, 2025
PubMed
概括

通过使用缩放的电荷,开发了离子 (H3O+) 的新力场. 这个模型准确地预测了溶液密度,但对某些电解质的离子配对和粘度有局限性.

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