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Updated: Jul 19, 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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评估混合量子-古典分子动力学方法,用于金属表面分子的非adiabatic动力学

James Gardner1, Scott Habershon1, Reinhard J Maurer1,2

  • 1Department of Chemistry, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom.

The journal of physical chemistry. C, Nanomaterials and interfaces
|August 16, 2023
PubMed
概括

这项研究比较了混合量子-经典 (MQC) 方法来模拟分子-金属表面动态. 简单的模型揭示了非反应性影响如何影响能量转移,有助于选择适合反应过程的MQC方案.

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method05:51

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相关概念视频

Metal-Ligand Bonds02:51

Metal-Ligand Bonds

The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
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