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Updated: Jan 8, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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扩散的性能 蒙特卡洛计算用于预测昆和非昆物种的相对能量

N Mauger1, A Benali2, K D Jordan1

  • 1Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15218, United States.

The journal of physical chemistry letters
|December 12, 2025
PubMed
概括

固定节点扩散蒙特卡罗 (SD-DMC) 计算使用多决定性试验波函数可以提高对具有非根性特征的系统的准确性. 这种方法增强了对具有挑战性的类分子的基准能量计算.

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