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北京大学 [4]
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期刊论文 [13]
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DFT calculation and experimental validation on the interactions of bis(trifluoromethylsulfonyl)imide and hexafluorophosphate with cesium
期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2017
Sun, Taoxiang
;
Duan, Wuhua
;
Wang, Yaxing
;
Hu, Shaowen
;
Wang, Shuao
;
Chen, Jing
;
Shen, Xinghai
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
Ionic liquids
Cesium
DFT calculation
Crystal structure
TEMPERATURE IONIC LIQUIDS
POLARIZABLE CONTINUUM MODEL
CROWN-ETHERS
SOLVENT-EXTRACTION
DENSITY
SELECTIVITY
CS+
Insight into the activity of efficient acid-base bifunctional catalysts for the coupling reaction of CO2
期刊论文
MOLECULAR PHYSICS, 2015, 卷号: 113, 期号: 22, 页码: 3524
作者:
Wang, L
;
Jin, XF
;
Li, Y
;
Li, P
;
Zhang, JL
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2016/04/22
alkyl chain length
POLARIZABLE CONTINUUM MODEL
ionic liquid
FUNCTIONALIZED IONIC LIQUID
acid-base bifunctional catalyst
CARBON-DIOXIDE
CO2
CYCLIC CARBONATES
ORGANIC CARBONATES
CHEMICAL FIXATION
EPOXIDES
CYCLOADDITION
SOLVENT
NANOPARTICLES
Mechanisms for the decomposition of hydroxyl-radical-induced cytosine hydroperoxides: a computational study
期刊论文
Journal of Theoretical and Computational Chemistry, 2013
作者:
Chen, Ze-Qin
;
Xue, Ying
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/02/25
5-hydroxy-6-hydroperoxyl-5
6-dihydrocytosine
decomposition mechanism
conductor-like polarized continuum model (CPCM)
solvent effect
INSIGHTS INTO THE SOLVATO-/THERMO-PROMOTED INTRAMOLECULAR ELECTRON TRANSFER IN A TTF-sigma -TCNQ DYAD WITH AN EXTREMELY LOW HOMO-LUMO GAP
期刊论文
2012
Zhou, Yuhua
;
Tan, Kai
;
谭凯
;
Lu, Xin
;
吕鑫
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2013/03/26
Density functional theory
conductor-like polarizable continuum model
solvent polarization effects
donor-acceptor
chameleon
SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER
期刊论文
journal of theoretical computational chemistry, 2010
Li, Xiang-Yuan
;
He, Fu-Cheng
;
Fu, Ke-Xiang
;
Liu, Wenjian
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/16
Nonequilibrium solvation
free energy
constrained equilibrium
solvent reorganization energy
ELECTRON-TRANSFER REACTIONS
CAVITY MODEL FRCM
REORGANIZATION ENERGY
TREATING EQUILIBRIUM
CONTINUUM MODEL
RADICAL-ANIONS
SOLVENT
CHARGE
FORMULATION
DISTANCE
Energetics of the loop-to-helix transition leading to the coiled-coil structure of influenza virus hemagglutinin HA2 subunits
期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2009, 卷号: 74, 期号: 2
作者:
Huang, Qiang
;
Korte, Thomas
;
Rachakonda, P. Sivaramakrishna
;
Knapp, Ernst-Walter
;
Herrmann, Andreas
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/19
virus-cell membrane fusion
fusion-mediated protein
conformational change
free energy change
protein protonation
continuum solvent model
Poisson-Boltzmann equation
联苯-受体负离子自由基分子内电子转移的溶剂重组能和电子偶合
期刊论文
化学物理学报(英文版), 2008, 卷号: 第21卷, 页码: P45-54
作者:
Jingbo Wang
;
Jianyi Ma
;
Xiangyuan Li
;
Fucheng He
;
Kexiang Fu
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/02/28
Nonequilibrium salvation Electron transfer Solvent reorganization energy Continuum model
Theoretical study on the addition reactions of silylenoids H2SiLiX (X = F, Cl) to formaldehyde
期刊论文
Journal of Molecular Structure. Theochem, 2008, 期号: 1, 页码: 96-104
作者:
Qi, YH
;
Feng, DC
;
Feng, SY
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/26
addition reactions
ab initio
DFT
silylenoids
solvent effects
POLARIZABLE CONTINUUM MODEL
GAS-PHASE REACTION
AB-INITIO
ENERGY
ISOMERIZATION
REACTIVITY
DENSITY
MECHANISM
EXCHANGE
DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution
期刊论文
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 卷号: 730, 期号: 1-3, 页码: 199-205
Zhu, HJ
;
Ren, Y
;
Ren, J
;
Chu, SY
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2012/10/12
DFT
2-mercaptoimidazole
tautomerism
water-assisted proton transfer
INTRAMOLECULAR PROTON-TRANSFER
DIRECT-DYNAMICS
SOLVENT
GLYCINE
SOLVATION
SPECTRA
MODELS
EQUILIBRIUM
CONTINUUM
CYTOSINE
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