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Updated: Jun 5, 2025

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DensToolKit2: 一个全面的开源软件包,用于分析电子密度及其衍生的标量和向量场.

J M Solano-Altamirano1, Julio M Hernández-Pérez1, J Sandoval-Lira2

  • 1Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, 14 sur y Av. San Claudio, C.P. 72570 Puebla, Pue., Mexico.

The Journal of chemical physics
|December 16, 2024
PubMed
概括

DensToolKit-v2是一个用于分析分子电子密度 (ρ) 和衍生性质的软件套件. 现在它使用分子静电电位来估计酸和胺的pKa/pKb值,从而增强化学分析能力.

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