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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:4/0
  |  
提交时间:2024/05/27
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:3/0
  |  
提交时间:2024/01/02
collision integrals
potential energy curves
air plasmas
N-N and O-O interactions
electronic excitation
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
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2023/02/03
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients
期刊论文
MOLECULES, 2021, 卷号: 26, 期号: 23, 页码: 27
作者:
Hong, Qizhen
;
Bartolomei, Massimiliano
;
Coletti, Cecilia
;
Lombardi, Andrea
;
Sun, Quanhua
收藏
  |  
浏览/下载:36/0
  |  
提交时间:2022/03/05
vibrational energy transfer
inelastic scattering
potential energy surface
rate coefficients database
quantum-classical nuclear dynamics
quasi-classical trajectories
Computational Auxiliary for the Progress of Sodium-Ion Solid-State Electrolytes
期刊论文
ACS NANO, 2021, 卷号: 15
作者:
Yang, Kaishuai
;
Liu, Dayong
;
Qian, Zhengfang
;
Jiang, Dongting
;
Wang, Renheng
收藏
  |  
浏览/下载:37/0
  |  
提交时间:2022/03/21
sodium-ion solid-state electrolytes
all-solid-state sodium batteries
computational auxiliary
ab initio calculations
molecular dynamics simulations
nanoscale insight
ion transport mechanisms
sodium-ion conductor
Vibrational Energy Transfer in CO+N2 Collisions: A Database for V–V and V–T/R Quantum-Classical Rate Coefficients
期刊论文
MOLECULES, 2021, 卷号: 26, 期号: 23, 页码: 7152
作者:
Hong Qizhen
;
Bartolomei M
;
Coletti C
;
Lombardi A
;
Sun Quanhua
收藏
  |  
浏览/下载:37/0
  |  
提交时间:2022/01/06
vibrational energy transfer
inelastic scattering
rate coefficients database
quantum-classical nuclear dynamics
Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 卷号: 125
作者:
Zhao, Jing
;
Zhang, Hanxing
;
Niu, Caoping
;
Zhang, Jie
;
Zeng, Zhi
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  |  
浏览/下载:20/0
  |  
提交时间:2021/11/15
Masses of exotic nuclei
期刊论文
PROGRESS IN PARTICLE AND NUCLEAR PHYSICS, 2021, 卷号: 120, 页码: 98
作者:
Yamaguchi, T.
;
Koura, H.
;
Litvinov, Yu A.
;
Wang, M.
收藏
  |  
浏览/下载:109/0
  |  
提交时间:2021/12/09
Mass spectrometry
Radioactive isotopes
Mass models
Ion traps
MR-TOF
Storage rings
Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi
期刊论文
PHYSICAL REVIEW B, 2021, 卷号: 103
作者:
Feng, Zhenzhen
;
Fu, Yuhao
;
Yan, Yuli
;
Zhang, Yongsheng
;
Singh, David J.
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  |  
浏览/下载:15/0
  |  
提交时间:2021/08/31
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