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Updated: Jun 4, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

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有效的极化QM/MM 使用直接反应场哈密尔顿与静电电位配备的多极运营商

Thomas P Fay1, Nicolas Ferré1, Miquel Huix-Rotllant1

  • 1Aix Marseille Univ, CNRS, ICR, 13397 Marseille, France.

Journal of chemical theory and computation
|December 20, 2024
PubMed
概括

这项研究通过将直接反应场 (DRF) 方法与静电电位配套 (ESPF) 多极运算器相结合,增强了分子相互作用计算. 这提高了复杂系统中电子激发能量的效率和精度.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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相关概念视频

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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