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Updated: Jun 11, 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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关于使用受限开放科恩-沙姆理论对光反应的模拟

Ralf Büchel1, Luis Álvarez1, Jan Grage1

  • 1Theoretical Chemistry, Leibniz University Hannover, Callinstr. 3A, 30167 Hannover, Germany.

Molecules (Basel, Switzerland)
|September 28, 2024
PubMed
概括

模拟兴奋状态反应是一项挑战. 这项研究比较了Car-Parrinello和Q-Chem对光反应的初始分子动态的代码,有助于计算化学研究.

关键词:
一开始的分子动力学.激发状态自相一致的场理论.摄影化学 摄影化学

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