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Updated: May 23, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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对于大型主机-客户系统的相互作用能量的聚合在分子中的局部相关性方法的有效计算策略

Hua Feng1, Yang Zheng1, Yuqi Wang1

  • 1State Key Laboratory of Coordination Chemistry, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, New Cornerstone Science Laboratory, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, People's Republic of China.

Journal of chemical theory and computation
|March 7, 2025
PubMed
概括

我们开发了一种更快的方法来计算宿主-客互动能量,使用减少的分子中的集群 (CIM) 方法. 这显著加快了大型系统的计算速度,而不损失精度,使复杂的分子相互作用更容易获得.

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