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Updated: Feb 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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来自Ehrenfest力场的化学信息 基于减少密度矩阵功能理论

A J Mortera-Carbonell1, J Hernández-Trujillo1, E Francisco2

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

Journal of computational chemistry
|February 13, 2026
PubMed
概括

减少密度矩阵函数理论 (RDMFT) 提供了一种计算效率高的方法来计算埃伦费斯特力 (EhF) 场,提供了对化学键的洞察力. 这种方法成功地捕获了分子中关键的结合特征,使EhF分析更容易获得.

关键词:
分子中的原子在分子中的原子.化学结合理论是化学结合理论.量子化学拓学的量子化学拓学降低密度矩阵理论 减少密度矩阵理论

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