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Jia-Xi Zeng1,2, Xin-Zheng Li2,3,4, Wei Fang1,5
1Department of Chemistry, Fudan University, Shanghai 200438, People's Republic of China.
这项研究引入了一种新方法,结合了中心点分子动力学和最少开关表面跳跃,以准确地模拟化学反应中的核量子效应. 该方法有效地捕获了道和零点能量,这对于理解非adiabatic动态至关重要.
14:11Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
05:51Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
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