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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 作者: Qi, Changlin; Zhou, Yuwei; Yuan XZ(袁晓泽); Peng Q(彭庆); Yang, Yong 收藏 \| 浏览/下载：9/0 \| 提交时间：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
	Hydrogen storage capacity of alkali metal atoms decorated porous graphene 期刊论文 Wuli Xuebao/Acta Physica Sinica, 2020, 卷号: 69, 期号: 6 作者: Yuan, Li-Hua; Gong, Ji-Jun; Wang, Dao-Bin; Zhang, Cai-Rong; Zhang, Mei-Ling 收藏 \| 浏览/下载：7/0 \| 提交时间：2020/11/14 Adatoms Atoms Desorption Flow of solids Gas adsorption Graphene Lithium Molecular dynamics Molecules Nanopores System stability Temperature Van der Waals forces Ab initio molecular dynamics Ab initio molecular dynamics simulation Charge density difference First principles method Generalized gradient approximations Hydrogen adsorption capacity Hydrogen storage capacities Van Der Waals interactions
	Estimating Antiwear Properties of Ionic Liquids as Lubricant Additives Using a QSTR Model 期刊论文 Journal of Tribology, 2019, 卷号: 141, 期号: 9 作者: Song, Ze; Chen, Tao; Wang, Tingting; Wang, Zhan; Gao, Xinlei* 收藏 \| 浏览/下载：3/0 \| 提交时间：2019/12/27 ionic liquids Hartree-Fock ab initio method multiple linear regression quantitative structure tribo-ability relationship antiwear hydrogen bond
	Raman spectroscopy and ab initio quantum chemical calculations of ion association behavior in calcium nitrate solution 期刊论文 JOURNAL OF RAMAN SPECTROSCOPY, 2018, 卷号: 49, 期号: 5, 页码: 852-861 作者: Zhu, Fayan; Zhou, Hongxia; Wang, Xiufang; Zhou, Yongquan; Liu, Hongyan 收藏 \| 浏览/下载：25/0 \| 提交时间：2018/11/20 Ab Initio Method Calcium Nitrate Component Analysis Ion Pair Raman Spectroscopy
	First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal 期刊论文 CHEMICAL PHYSICS LETTERS, 2018, 卷号: 694, 页码: 65-69 作者: Xue, YB; Wang, WY; Guo, Y; Guo, Y (reprint author), Anyang Inst Technol, Dept Chem & Environm Engn, Anyang 455000, Peoples R China. 收藏 \| 浏览/下载：44/0 \| 提交时间：2018/06/05 Total-energy Calculations Augmented-wave Method Doped Basno3 Ab-initio Barium Stannate 1st Principles Thin-films Basis-set Perovskite Ceramics
	First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure 期刊论文 JOURNAL OF NUCLEAR MATERIALS, 2018, 卷号: 508, 期号: -, 页码: 147-153 作者: Guo, YL; Chen, JC; Wang, CY; Jiao, ZY; Ke, XZ 收藏 \| 浏览/下载：34/0 \| 提交时间：2019/12/17 TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD AB-INITIO BASIS-SET STABILITY PHASE TRANSITION PARAMETERS CARBIDE STATE
	Localization of open-shell molecular orbitals via least change from fragments to molecule 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2017 Li, Hongyang; Liu, Wenjian; Suo, Bingbing 收藏 \| 浏览/下载：7/0 \| 提交时间：2017/12/03 HARTREE-FOCK ORBITALS ELECTRONIC-STRUCTURE CALCULATIONS CONSISTENT-FIELD METHOD BASIS-SETS AB-INITIO QUANTUM-MECHANICS WANNIER FUNCTIONS ELONGATION METHOD EFFICIENT METHOD PROGRAM PACKAGE
	All-carbon-based porous topological semimetal for Li-ion battery anode material 期刊论文 PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2017 Liu, Junyi; Wang, Shuo; Sun, Qiang 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 carbon materials topological semimetal Li-ion battery anode MINIMUM ENERGY PATHS ELASTIC BAND METHOD HIGH-CAPACITY ANODE AB-INITIO BLACK PHOSPHORUS LITHIUM STORAGE SADDLE-POINTS DIFFUSION GRAPHENE 1ST-PRINCIPLES
	The effect of oxygen vacancies on the hyperfine properties of metal-doped SnO2. 期刊论文 Journal of Physics: D Applied Physics, 2017, 卷号: Vol.50 No.11, 页码: 1 作者: Villegas-Lelovsky,L.; Martins,J. B. L.; Nagamine,L. C. C. M.; Cohen,R.; Morais,P. C. 收藏 \| 浏览/下载：4/0 \| 提交时间：2019/04/22 INITIO MOLECULAR-DYNAMICS AUGMENTED-WAVE METHOD AB-INITIO OPTICAL-PROPERTIES NANOPARTICLES PARAMETERS SURFACE DOPANT SIZE SEMICONDUCTORS

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