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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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对于多个质子转移过程的非底式道化动力学与一般化的核电子轨道多态密度功能理论

Joseph A Dickinson1, Sharon Hammes-Schiffer1,2

  • 1Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.

Journal of chemical theory and computation
|September 11, 2024
PubMed
概括

一般化的核电子轨道多态密度功能理论 (NEO-MSDFT) 方法准确地模拟了化学反应中的质子道. 这种先进的技术捕获了复杂的质子转移动态,这对生物过程至关重要.

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