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Updated: Jun 22, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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分子间相互作用能量与AROFRAG-A系统方法用于芳香分子的碎片化

Emran Masoumifeshani1, Tatiana Korona1

  • 1Faculty of Chemistry, University of Warsaw, Warsaw, Poland.

Journal of computational chemistry
|July 1, 2024
PubMed
概括

我们开发了AROFRAG3,一种方法,通过碎片化研究大型多环芳 (PAH) 相互作用. 这种方法可以准确计算分子间相互作用及其组成部分,从而降低计算成本.

关键词:
这是SAPT SAPT.分子间相互作用是分子间相互作用.分子碎片化分子碎片化分子中的分子.多循环芳香碳化合物多循环芳香碳化合物

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