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Nuclear quantum effect on the geometry of NH4+(H2O)
Bulletin of the Chemical Society of Japan ( IF 3.3 ) Pub Date : 2020-12-15 , DOI: 10.1246/bcsj.20200120 Kazuaki Kuwahata 1 , Masanori Tachikawa 2
Bulletin of the Chemical Society of Japan ( IF 3.3 ) Pub Date : 2020-12-15 , DOI: 10.1246/bcsj.20200120 Kazuaki Kuwahata 1 , Masanori Tachikawa 2
Affiliation
The nuclear quantum effect of a singly hydrated ammonium ion cluster, NH4+(H2O), is investigated using an ab initio on-the-fly path integral molecular dynamics (PIMD) simulation with a BHandHLYP/6-...
中文翻译：
NH4+(H2O)几何结构的核量子效应
单水合铵离子簇 NH4+(H2O) 的核量子效应是使用从头开始的动态路径积分分子动力学 (PIMD) 模拟和 BHandHLYP/6-...
更新日期：2020-12-15
中文翻译：
NH4+(H2O)几何结构的核量子效应
单水合铵离子簇 NH4+(H2O) 的核量子效应是使用从头开始的动态路径积分分子动力学 (PIMD) 模拟和 BHandHLYP/6-...
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