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Updated: Jun 3, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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约束的核电子轨道过渡状态理论使用具有核量子效应的能量表面

Zehua Chen1, Jingjing Zheng2, Donald G Truhlar3

  • 1Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.

Journal of chemical theory and computation
|January 8, 2025
PubMed
概括

一种新方法,受约束的核电子轨道过渡状态理论 (CNEO-TST),准确地预测了原子转移的反应速率. 这种方法可以解释诸如道化之类的量子效应,为化学和生物反应动态提供了具有成本效益的工具.

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