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Updated: Jun 13, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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相互作用潜力的范围分离在分子间和分子内对称性适应扰动理论中的相互作用潜力

Du Luu1, Clemence Corminboeuf2, Konrad Patkowski1

  • 1Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, United States.

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

分离范围对称适应扰动理论 (SAPT) 提供了一种分析分子相互作用的新方法. 这种方法准确地近似非共价能,甚至捕捉了通常被其他技术遗漏的短距离效应.

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