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Updated: Jul 16, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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解码化学键:与QTAIM相比,对重叠电子密度描述器和拓性质的基准效应的评估

Carlos V Santos1, Shirlene A Monteiro2, Amanda S C Soares3

  • 1Department of Chemistry, Federal University of Paraiba, Joao Pessoa, Paraiba 58051-970, Brazil.

The journal of physical chemistry. A
|September 13, 2023
PubMed
概括

新的重叠属性 (OPs) 和重叠密度拓 (TOP) 描述符减少了量子化学键分析中的基础集合依赖性. 这些方法提供可靠的化学见解,计算成本较低.

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