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Updated: Jul 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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对中型分子的相对论两组件合集群方法的基于Cholesky分解的实现

Chaoqun Zhang1, Filippo Lipparini2, Stella Stopkowicz3,4

  • 1Department of Chemistry, the Johns Hopkins University, Baltimore, Maryland 21218, United States.

Journal of chemical theory and computation
|January 10, 2024
PubMed
概括

介绍了一种使用巧尔斯基分解 (CD) 进行相对论合集群 (CC) 计算的新计算方法. 这种方法可以准确研究中型分子,包括化合物,提高复杂化学系统的计算效率.

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