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Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method 期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
Authors:  He YY(何雨旸);  Gao,Caihong;  Wei,Wei;  Liu,Yun
Adobe PDF(3228Kb)  |  Favorite  |  View/Download：444/284  |  Submit date：2023/02/03
paleoredox proxy  ab initio molecular dynamics  implicit solvent model  dispersion correction  water-droplet  periodical boundary condition  
A review of machine learning in geochemistry and cosmochemistry: Method improvements and applications 期刊论文
APPLIED GEOCHEMISTRY, 2022, 卷号: 140, 页码: 13
Authors:  He YY(何雨旸);  Zhou, You;  Wen, Tao;  Zhang, Shuang;  Huang, Fang;  Zou, Xinyu;  Ma, Xiaogang;  Zhu, Yueqin
Adobe PDF(1705Kb)  |  Favorite  |  View/Download：282/114  |  Submit date：2022/07/18
LIBS  XAFS  Mapping  Water  soil prediction  Molecular machine learning  Reactive-transport modeling  
Density functional theory calculations of nitrogen and oxygen equilibrium isotope fractionations in NO3--NO2--H2O aqueous system reveal inverse kinetic isotope effects during nitrite oxidation 期刊论文
APPLIED GEOCHEMISTRY, 2022, 卷号: 139, 页码: 11
Authors:  He YY(何雨旸);  Li, Long
Adobe PDF(4204Kb)  |  Favorite  |  View/Download：156/35  |  Submit date：2022/07/18
Reduced partition function ratio  Nitrate reduction  Water-droplet model  Solvent effect  Inverse kinetic isotope effect