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Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte 期刊论文
MATERIALS, 2024, 卷号: 17, 期号: 8, 页码: 14./通讯作者：Zhou, Yuwei, Peng, Qing
Authors:  Qi, Changlin;  Zhou, Yuwei;  Yuan XZ(袁晓泽);  Peng Q(彭庆);  Yang, Yong;  Li, Yongwang;  Wen, Xiaodong
Favorite  |  View/Download：108/0  |  Submit date：2024/05/27
Li10GeP2S12 solid electrolyte  first-principles calculation  Ewald-summation-based electrostatic energy  machine learning- and active-learning-based LAsou method  ab initio molecular dynamics  
Function of cleavage strength for symmetrical tilt grain boundaries 期刊论文
ENGINEERING FRACTURE MECHANICS, 2024, 卷号: 295, 页码: 14./通讯作者：Hu, Shiwei, Liang, Hao
Authors:  Hu SW(胡世威);  Liang, Hao;  Yin, Yihui;  Liang, Yanxiang;  Zhang, Yuanzhang;  Yan, Yabin;  Li, Xiang
Favorite  |  View/Download：149/0  |  Submit date：2024/02/05
Cleavage strength  Grain boundaries  Theoretical model  Ab initio tensile simulation  Critical energy release rate  
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./通讯作者：He, Yuyang
Authors:  He YY(何雨旸);  Gao,Caihong;  Wei,Wei;  Liu,Yun
Adobe PDF(3228Kb)  |  Favorite  |  View/Download：554/315  |  Submit date：2023/02/03
paleoredox proxy  ab initio molecular dynamics  implicit solvent model  dispersion correction  water-droplet  periodical boundary condition  
Analysis of dynamic decomposition for barium dimethyl-naphthalene-sulfonate on an Al3Mg (001) surface from ab-initio molecular dynamics 期刊论文
APPLIED SURFACE SCIENCE, 2019, 卷号: 466, 页码: 772-779./通讯作者：Zhong, J
Authors:  Zhong J;  Li X;  欧阳文泽;  Tian Y
View  |  Adobe PDF(1274Kb)  |  Favorite  |  View/Download：306/83  |  Submit date：2019/04/11
ab-initio molecular dynamics  Barium dimethyl-naphthalene-sulfonate  The Al3Mg (001) surface  Dynamic decomposition  Design-of-experiment  
Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup 期刊论文
Journal of Colloid and Interface Science, 2009, 卷号: 329, 期号: 2, 页码: 410-415
Authors:  Yin J(尹俊);  Zhao YP(赵亚溥);  Zhao YP
Adobe PDF(782Kb)  |  Favorite  |  View/Download：1024/181  |  Submit date：2009/08/03
Hydration  Hybrid Qm/mm Simulation  Oniom  Dppc  Polar Headgroup  Hydrogen Bond  Molecular-dynamics Simulations  Phospholipid Head Groups  Ab-initio  Polar Head  Conformational Properties  Complexes  Temperature  Phosphate  Bilayers  Density