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Updated: Jul 25, 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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使用量子化学和COSMO-RS方法计算动态溶剂效应和液相速率常数

Yunsie Chung1, William H Green1

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

The journal of physical chemistry. A
|June 28, 2023
PubMed
概括

预测液相反应速率常数对于理解化学动力学至关重要. 这项研究评估了计算方法,用COSMO-RS (BP-TZVP) 找到 ωB97XD/def2-TZVP,为液相速率常数提供了最佳的准确性.

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