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Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2024, 卷号: 160, 期号: 8, 页码: 15
作者:
Hong, Qizhen
;
Storchi, Loriano
;
Coletti, Cecilia
;
Li, Jia
;
Sun, Quanhua
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/05/14
Function of cleavage strength for symmetrical tilt grain boundaries
期刊论文
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:80/0
  |  
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
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)
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  |  
浏览/下载:3/0
  |  
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
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:2/0
  |  
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
PHYSICAL REVIEW B, 12, 2023, 卷号: 107, 页码: 125202
作者:
Pang, HongJie
;
Yu, Hao
;
Li, WeiJian
;
Chen, LiuCheng
;
Qiu, PengFei
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  |  
浏览/下载:8/0
  |  
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
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
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浏览/下载:0/0
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提交时间:2024/01/08
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
An emb e dde d-atom method potential for studying the properties of Fe-Pb solid-liquid interface
期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 572
作者:
Lei, Yawei
;
Zhang, Jingdan
;
Zhang, Yange
;
Li, Xiangyan
;
Xu, Yichun
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  |  
浏览/下载:19/0
  |  
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
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:13/0
  |  
提交时间:2023/02/03
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
First-principles study of He retention and clustering in Al-Ga alloy
期刊论文
INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2022
作者:
Wei, Liuming
;
Li, Jingyu
;
Li, Yonggang
;
Ye, Xiaoqiu
;
Niu, Caoping
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2022/12/23
He ion-irradiation
Al-Ga alloy
first-principles
He clusters
Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite
期刊论文
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2022, 卷号: 42, 期号: 13, 页码: 5323-5333
作者:
Zhang, Siyan
;
Liu, Mei
;
Luo, Yixiu
;
Sun, Luchao
;
Wang, Jiemin
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  |  
浏览/下载:37/0
  |  
提交时间:2022/09/16
Ab Initio molecular dynamics (AIMD)
Si-doped h-BN
Ceramic matrix composites (CMCs)
Interphase
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