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Updated: Sep 15, 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

Published on: July 19, 2019

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将基于投影的嵌入技术扩展到使用Huzinaga方程的开放系统.

Bence Hégely1,2,3, Mihály Kállay1,2,3

  • 1Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, Hungary.

Journal of chemical theory and computation
|July 17, 2025
PubMed
概括

我们开发了一个基于投影的嵌入 (PbE) 方法用于开放系统,使波函数理论 (WFT) 和密度函数理论 (DFT) 方法的灵活组合成为可能. 这种方法提供了一种强大的方法来提高计算化学计算的准确性.

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