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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:153/0  |  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:220/0  |  提交时间:2019/05/17 Mg Isotope Fractionation solid And Solution quantum Chemistry Method vvcm |