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Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation
期刊论文
OAI收割
CHEMICAL PHYSICS LETTERS, 2024, 卷号: 836, 页码: 6
作者:
Liu, Na
;
Liang, Jinwei
;
Lu, Yunxiang
;
Xu, Zhijian
;
Liu, Honglai
  |  
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2024/02/27
Protic ionic liquids
Dissociation reactions
SEI
Li metal
Function of cleavage strength for symmetrical tilt grain boundaries
期刊论文
OAI收割
ENGINEERING FRACTURE MECHANICS, 2024, 卷号: 295, 页码: 14
作者:
Hu SW(胡世威)
;
Liang, Hao
;
Yin, Yihui
;
Liang, Yanxiang
;
Zhang, Yuanzhang
  |  
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2024/02/05
Cleavage strength
Grain boundaries
Theoretical model
Ab initio tensile simulation
Critical energy release rate
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations
期刊论文
OAI收割
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
作者:
Tan, Yongkang
;
Tao, Xiaoma
;
Ouyang, Yifang
;
Peng Q(彭庆)
  |  
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2024/02/05
Irida-graphene
Hydrogen storage
Titanium decoration
First-principles calculation
Collision integrals of electronically excited atoms in air plasmas. I. N-N and O-O interactions
期刊论文
OAI收割
PLASMA SOURCES SCIENCE & TECHNOLOGY, 2023, 卷号: 32, 期号: 12, 页码: 28
作者:
Zhao, Wensheng
;
Hong, Qizhen
;
Yang, Chao
;
Sun, Quanhua
;
Hu, Yuan
  |  
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2024/01/02
collision integrals
potential energy curves
air plasmas
N-N and O-O interactions
electronic excitation
Topological states of thermoelectric Yb-filled skutterudites
期刊论文
OAI收割
PHYSICAL REVIEW B, 2023, 卷号: 107, 期号: 12, 页码: 125202
作者:
Pang, HongJie
;
Yu, Hao
;
Li, WeiJian
;
Chen, LiuCheng
;
Qiu, PengFei
  |  
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2023/06/15
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoO
x
S
4-
x
2-
Species in the Aqueous Phase by the ONIOM Method
期刊论文
OAI收割
ACS EARTH AND SPACE CHEMISTRY, 2023, 卷号: 7, 期号: 1, 页码: 142-155
作者:
He, Yuyang
;
Gao, Caihong
;
Wei, Wei
;
Liu, Yun
  |  
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2024/01/08
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoO
x
S
4-
x
2-
Species in the Aqueous Phase by the ONIOM Method
期刊论文
OAI收割
ACS EARTH AND SPACE CHEMISTRY, 2023, 卷号: 7, 期号: 1, 页码: 142-155
作者:
He, Yuyang
;
Gao, Caihong
;
Wei, Wei
;
Liu, Yun
  |  
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2024/01/09
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Fe isotope fractionation caused by phase transition of FeS and implications for Fe isotope signatures of the mantle and core
期刊论文
OAI收割
GEOCHIMICA ET COSMOCHIMICA ACTA, 2023, 卷号: 340, 页码: 38-50
作者:
Liu, Shanqi
;
Li, Yongbing
;
Yang, Zhiming
  |  
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2023/03/30
Fe isotope fractionation
FeS
Silicates
Phase transition
First-principles calculations
An emb e dde d-atom method potential for studying the properties of Fe-Pb solid-liquid interface
期刊论文
OAI收割
JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 572
作者:
Lei, Yawei
;
Zhang, Jingdan
;
Zhang, Yange
;
Li, Xiangyan
;
Xu, Yichun
  |  
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2022/12/23
Fe-Pb system
Force -matching method
EAM potential
Corrosion
Liquid properties
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
OAI收割
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
作者:
He YY(何雨旸)
;
Gao,Caihong
;
Wei,Wei
;
Liu,Yun
  |  
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2023/02/03
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition