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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, 2023, 页码: 142–155
作者: Yuyang He; Caihong Gao; Wei Wei; Yun Liu
 Adobe PDF(3228Kb) |  收藏 | 浏览/下载：139/0 | 提交时间：2023/05/17 |
| Explaining the dependence of M‑site difusion in forsterite on silica activity: a density functional theory approach 期刊论文
Physics and Chemistry of Minerals, 2020, 页码: 1-16
作者: Joshua M. R. Muir; Michael Jollands; Feiwu Zhang; Andrew M. Walker
Adobe PDF(1721Kb) | 收藏 | 浏览/下载：106/0 | 提交时间：2021/05/06 |
| Theoretical studies on the hydrous lower mantle and D″ layer minerals 期刊论文
Earth and Planetary Science Letters, 2019, 卷号: 525, 页码: 1-12
作者: Jiajun Jiang;Feiwu Zhang
Adobe PDF(3182Kb) | 收藏 | 浏览/下载：148/0 | 提交时间：2020/10/27
Hydrogen bridgmanite post-perovskite phase Transition elasticity Property first-principal |
| First‑principles investigations on the formation of H2O defects in lizardite with influence on the elastic property 期刊论文
Physics and Chemistry of Minerals, 2019, 卷号: 46, 页码: 935–946
作者: Shichuan Sun;Yu He
Adobe PDF(5051Kb) | 收藏 | 浏览/下载：123/0 | 提交时间：2020/09/24
Lizardite h2o Defects elastic Property seismic Anomalies |
| First-principles investigations on the formation of H2O defects in lizardite with influence on the elastic property 期刊论文
Physics and Chemistry of Minerals, 2019, 卷号: 46, 期号: 10, 页码: 935-946
作者: Shichuan Sun;Yu He
Adobe PDF(5051Kb) | 收藏 | 浏览/下载：143/0 | 提交时间：2020/11/20
Lizardite H2o Defects Elastic Property Seismic Anomalies |
| Equilibrium Mg isotope fractionation among aqueous Mg2+, carbonates, brucite and lizardite: Insights from first-principles molecular dynamics simulations 期刊论文
Geochimica et Cosmochimica Acta, 2019, 卷号: 250, 页码: 117-129
作者: Wenzhong Wang; Chen Zhou; Yun Liu; Zhongqing Wu; Fang Huang
Adobe PDF(2233Kb) | 收藏 | 浏览/下载：151/0 | 提交时间：2020/12/04
Mg Isotopes Equilibrium Fractionation Density Functional Theory First-principles Molecular Dynamics Simulations Aqueous Mg2++ Concentration Effect Carbonates Brucite |
| Equilibrium Mg isotope fractionation among aqueous Mg2+, carbonates, brucite and lizardite: Insights from first-principles molecular dynamics simulations 期刊论文
Geochimica et Cosmochimica Acta, 2019, 卷号: 250, 页码: 117-129
作者: Wenzhong Wang; Chen Zhou; Yun Liu; Zhongqing Wu; Fang Huang
Adobe PDF(2233Kb) | 收藏 | 浏览/下载：152/0 | 提交时间：2020/09/21
Mg Isotopes Equilibrium Fractionation Density Functional Theory First-principles Molecular Dynamics Simulations Aqueous mg2+concentration Effect Carbonates Brucite |
| Theoretical calibration of the triple oxygen isotope thermometer 期刊论文
Geochimica et Cosmochimica Acta, 2019, 卷号: 235, 页码: 237-245
作者: Justin Hayles; Caihong Gao; Xiaobin Cao; Yun Liu; Huiming Bao
Adobe PDF(795Kb) | 收藏 | 浏览/下载：206/0 | 提交时间：2020/10/27
Mineral-water Equilibrium Oxygen Isotope Equilibrium Geothermometer Triple-oxygen D17o |
| Open spin levels effect in the localized states on nanosilicon doped with oxygen under the magnetic moment of metal atoms 期刊论文
Physica B: Condensed Matter, 2019, 卷号: 553, 页码: 169-173
作者: Zhong-Mei Huang; Wei-Qi Huang; Shi-Rong Liu; Xue-Ke Wu
Adobe PDF(1745Kb) | 收藏 | 浏览/下载：258/0 | 提交时间：2019/06/12
Spintronics Of Silicon open Spin Levels localized States localized States surface Of Nanosilicon adsorbed Metal Atoms |
| Theoretical calculation of equilibrium Mg isotope fractionations between minerals and aqueous solutions 期刊论文
Chemical Geology, 2018, 卷号: 488, 页码: 62-75
作者: Caihong Gao; Xiaobin Cao; Qi Liu; Yuhong Yang; Siting Zhang; Yuyang He; Mao Tang; Yun Liu
Adobe PDF(2618Kb) | 收藏 | 浏览/下载：219/0 | 提交时间：2019/05/17
Mg Isotope Fractionation solid And Solution quantum Chemistry Method vvcm |
