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期刊论文 [143]
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Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li
10
GeP
2
S
12
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
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  |  
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*
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  |  
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
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  |  
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.
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  |  
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
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  |  
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
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  |  
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.
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  |  
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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