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Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory for Hyperthermal Collisions in the O
2
+O
2
System
期刊论文
CHEMPHYSCHEM, 2024, 页码: 15
作者:
Jiang, Jie
;
Yang, Jiawei
;
Hong QZ(洪启臻)
;
Sun QH(孙泉华)
;
Li, Jun
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/05/27
Improved Quantum-Classical Treatment of N
2
-N
2
Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 卷号: 19, 期号: 23, 页码: 8557-8571
作者:
Hong QZ(洪启臻)
;
Storchi, Loriano
;
Sun QH(孙泉华)
;
Bartolomei, Massimiliano
;
Pirani, Fernando
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  |  
浏览/下载:1/0
  |  
提交时间:2024/01/22
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
  |  
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 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
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  |  
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
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  |  
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
Strain effects on the behavior of intrinsic point defects within the GaN/AlN interface
期刊论文
INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2022
作者:
Yang, Yuming
;
Zhang, Xuemei
;
Liu, Jun
;
Zhang, Chuanguo
;
Li, Yonggang
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  |  
浏览/下载:13/0
  |  
提交时间:2022/12/23
GaN
AlN interface
strain effects
intrinsic point defects
first-principles calculations
diffusion barrier
The effects of alkaline-earth-metal-element doping on the thermoelectric properties of beta-Zn4Sb3 star
期刊论文
EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 2022, 卷号: 97
作者:
Liu, Mian
;
Liu, Changsong
;
Qi, Xiaoying
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  |  
浏览/下载:14/0
  |  
提交时间:2022/05/16
Density functional theory calculations of nitrogen and oxygen equilibrium isotope fractionations in NO3--NO2--H2O aqueous system reveal inverse kinetic isotope effects during nitrite oxidation
期刊论文
APPLIED GEOCHEMISTRY, 2022, 卷号: 139, 页码: 11
作者:
He, Yuyang
;
Li, Long
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2022/07/18
Reduced partition function ratio
Nitrate reduction
Water-droplet model
Solvent effect
Inverse kinetic isotope effect
Efficient electrochemical reduction of CO to C-2 products on the transition metal and boron co-doped black phosphorene
期刊论文
CHINESE CHEMICAL LETTERS, 2022, 卷号: 33, 期号: 4, 页码: 2183-2187
作者:
Kong, Lingyi
;
Chen, Zhe
;
Cai, Qinghai
;
Yin, Lichang
;
Zhao, Jingxiang
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  |  
浏览/下载:25/0
  |  
提交时间:2022/07/14
CO reduction
Electrocatalysis
Multi-carbon products
Density functional theory
2D black phosphorene
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