当前位置:
X-MOL 学术
›
Bull. Chem. Soc. Jpn.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
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-...