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Updated: Jul 14, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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经典和ab initio模拟和水性质子转移的比较

Manuela Maurer1, Themis Lazaridis1,2

  • 1Department of Chemistry, City College of New York/CUNY, 160 Convent Ave., New York, New York 10031, USA.

The Journal of chemical physics
|October 5, 2023
PubMed
概括

经典模拟很难准确地模拟水中的质子运输. 这项研究表明,TIP3P水模型创造了不现实的几何形状,导致不准确的质子转移能量差距,与初始分子动力学模拟不同.

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