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Updated: Jan 17, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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基于大小一致的布里卢恩-维格纳分区的近似二阶合集群方法

Linus Bjarne Dittmer1,2, Nikolay V Tkachenko1, Martin Head-Gordon1,3

  • 1Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.

The Journal of chemical physics
|September 23, 2025
PubMed
概括

我们介绍BWS-CC2,一种新的计算化学方法,它改进了合集群方法 (CC2) 来进行分子性质预测. 这种变体提供了更好的准确性,特别是对于具有挑战性的分子,通过使用精细的分区方法.

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