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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：449/285  |  Submit date：2023/02/03
paleoredox proxy  ab initio molecular dynamics  implicit solvent model  dispersion correction  water-droplet  periodical boundary condition  
Numerical Study of Mineral Nucleation and Growth on a Substrate 期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 11
Authors:  Yang FC(杨丰畅);  Yuan, Ke;  Stack, Andrew G.;  Starchenko, Vitalii
Adobe PDF(2497Kb)  |  Favorite  |  View/Download：169/44  |  Submit date：2022/08/10
crystal nucleation  crystal growth  mineral precipitation  pore-scale modeling  reactive transport modeling