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厦门大学 [2]
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河南大学 [2]
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期刊论文 [11]
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Theoretical Insights into the Effect of Cations, Anions, and Water on Fixation of CO(2)Catalyzed by Different Ionic Liquids
期刊论文
CHEMSUSCHEM, 2020, 页码: 11
作者:
Xia, Yangfeng
;
Zhang, Yanqiang
;
Su, Qian
;
Dong, Kun
收藏
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浏览/下载:9/0
  |  
提交时间:2020/10/30
CO2-epoxide cycloaddition
Density functional calculations
ELF (Electron Localization Function)
Ionic liquids
Chemical effect on the energy lose for slow ion channeling a narrow band gap semiconductor
期刊论文
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2019, 卷号: 444
作者:
Li, Chang-kai
;
Liu, Sheng
;
Zhang, Feng-Shou
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  |  
浏览/下载:5/0
  |  
提交时间:2019/12/05
Electronic stopping power
TDDFT
Chemical bond
Electron localization function
A first principles study of H2adsorption on LaNiO3(001) surfaces
期刊论文
Materials, 2017, 卷号: 10, 期号: 1
作者:
Pan, Changchang
;
Chen, Yuhong
;
Wu, Na
;
Zhang, Meiling
;
Yuan, Lihua
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  |  
浏览/下载:37/0
  |  
提交时间:2020/11/14
Adsorption
Atoms
Calculations
Chemical bonds
Density functional theory
Dissociation
Electric conductivity
Electronic structure
Iron compounds
Molecules
Nickel compounds
Dissociation energies
Electron localization function
Electron structures
First-principles study
LaNiO3(001)
Optimized structures
Partial dissociation
Surface adsorption
Electron density properties and metallophilic interactions of coinage metal halides M2X2 (M = Cu, Ag and Au, X = F-I): Ab initio calculation
期刊论文
MATERIALS RESEARCH EXPRESS, 2016, 卷号: 3, 期号: 11
作者:
Li Xinying[1]
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  |  
浏览/下载:2/0
  |  
提交时间:2019/12/23
electron density property
electron localization function
atoms in molecules
natural resonance theory
covalence
Theoretical Study on the Stability and Aromaticity of Metallasilapentalynes
期刊论文
http://dx.doi.org/10.1021/om500170w, 2014
Wang, Xuerui
;
Zhu, Congqing
;
Xia, Haiping
;
Zhu, Jun
;
夏海平
;
朱军
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  |  
浏览/下载:6/0
  |  
提交时间:2015/07/22
MAIN-GROUP ELEMENTS
GENERALIZED GRADIENT APPROXIMATION
ELECTRON LOCALIZATION FUNCTION
INDEPENDENT CHEMICAL-SHIFTS
RAY CRYSTAL-STRUCTURE
SILICON TRIPLE BOND
TRANSITION-METAL
NONCOVALENT INTERACTIONS
NUCLEOPHILIC 3-VINYL-1-CYCLOPROPENE
STABLE RUTHENABENZENES
Theoretical study on the stability of osmasilabenzynes
期刊论文
http://dx.doi.org/10.1039/c3dt53528b, 2014
Huang, Ying
;
Wang, Xuerui
;
An, Ke
;
Fan, Jinglan
;
Zhu, Jun
;
朱军
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  |  
浏览/下载:3/0
  |  
提交时间:2015/07/22
ELECTRON LOCALIZATION FUNCTION
INDEPENDENT CHEMICAL-SHIFTS
RAY CRYSTAL-STRUCTURE
POTENTIAL BASIS-SETS
SILICON TRIPLE BOND
MAIN-GROUP ELEMENTS
TRANSITION-METAL
SILYLENE COMPLEXES
DENSITY FUNCTIONALS
POLARIZATION FUNCTIONS
Entropic concepts in electronic structure theory
期刊论文
FOUNDATIONS OF CHEMISTRY, 2014, 卷号: Vol.16 Special I, 页码: 27-62
作者:
Nalewajski,RF
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  |  
浏览/下载:4/0
  |  
提交时间:2019/12/30
Chemical
bond
multiplicities
Classical
and
nonclassical
information
contributions
Contragradience
bond
detectors
Direct/indirect
interactions
Electron
localization
function
Entropic
probes
of
electron
densities
Information
continuity
Information
theory
Quantum
information
measures
Structure and magnetic properties of Fe(2)NiZ (Z=Al, Ga, Si and Ge) Heusler alloys
期刊论文
PHYSICA B-CONDENSED MATTER, 2013, 卷号: 420, 页码: 86
Zhang, YJ
;
Wang, WH
;
Zhang, HG
;
Liu, EK
;
Ma, RS
;
Wu, GH
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2014/01/17
Heusler alloy
Magnetic properties
Atomic-ordering temperature
Band structure
Electron Localization Function
Phase Stability and Elastic Properties of Chromium Borides with Various Stoichiometries
期刊论文
CHEMPHYSCHEM, 2013, 卷号: 14, 期号: 6, 页码: 1245-1255
作者:
Wang, Bing[1]
;
Wang, De Yu[2]
;
Cheng, Zhenxiang[3]
;
Wang, Xiaolin[4]
;
Wang, Yuan Xu[5]
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/23
bond theory
boron
ELF (Electron Localization Function)
elastic properties
thermodynamics
Use of non-additive information measures in exploring molecular electronic structure: stockholder bonded atoms and role of kinetic energy in the chemical bond.
期刊论文
Journal of mathematical chemistry, 2010, 卷号: Vol.47 No.2, 页码: 667-691
作者:
Nalewajski,RomanF.
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  |  
浏览/下载:3/0
  |  
提交时间:2020/01/04
Contra-gradience
bond
criterion
Density
functional
theory
Electron
localization
function
Information
principles
for
subsystems
Non-additive
Fisher
information
Stockholder
atoms
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