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Updated: Jun 10, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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在基于QM/MM的振动分析中评估部分赫森近似

Jonas Vester1, Jógvan Magnus Haugaard Olsen1,2

  • 1DTU Chemistry, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.

Journal of chemical theory and computation
|October 18, 2024
PubMed
概括

部分赫森振动分析 (PHVA) 对QM/MM系统是准确的,但伪转移和伪旋转模式需要小心删除,以避免影响其他振动模式.

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