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Mechanism of fixation of CO2 with an epoxide catalyzed by ZnBr2 and a choline chloride co-catalyst: a DFT study 期刊论文
RSC ADVANCES, 2015, 卷号: 5, 期号: 67, 页码: 54266-54274
Authors:  Huang, Tengfei;  Fang, Lei;  Li, Ya;  He, Hongqing;  Wang, Li;  Zhang, Jinglai
Favorite  |  View/Download:83/0  |  Submit date:2015/08/18
Theoretical study on dynamics of the gas phase reactions of CF3CF2CH2OCHF2 with OH radicals 期刊论文
JOURNAL OF FLUORINE CHEMISTRY, 2014, 卷号: 168, 页码: 25-33
Authors:  Wang, Li;  Zhang, Ting;  Wen, Jinmiao;  He, Hongqing;  Zhang, Jinglai
Favorite  |  View/Download:76/0  |  Submit date:2015/06/24
H-abstraction  Cf3cf2ch2ochf2  Direct Dynamics  Rate Constants  
A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical 期刊论文
MOLECULAR PHYSICS, 2014, 卷号: 112, 期号: 22, 页码: 2987-2996
Authors:  Wang, Chunzhang;  Wen, Jinmiao;  He, Hongqing;  Wang, Li
Favorite  |  View/Download:84/0  |  Submit date:2015/06/24
Direct Dynamics Method  Density Functional Theory  Rate Constants  
Photoinduced excited state intramolecular proton transfer of 2-(2 '-hydroxyphenyl)phenanthro[9,10-d]oxazole: A comprehensive theoretical study 期刊论文
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2014, 卷号: 294, 页码: 14-19
Authors:  Wang, Li;  Zhang, Yanxin;  Li, Yuanyuan;  He, Hongqing;  Zhang, Jinglai
Favorite  |  View/Download:70/0  |  Submit date:2015/06/24
Excited State Intramolecular Proton Transfer  Ab Initio  Tautomerization  Surface Crossing  
A Dual-Level Direct Dynamics Study on the Hydrogen Abstraction Reaction of Oxygen Atom with Methylhydrazine 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2013, 卷号: 113, 期号: 21, 页码: 2338-2344
Authors:  Wang, Li;  Wen, Jinmiao;  He, Hongqing;  Zhang, Jinglai
Favorite  |  View/Download:76/0  |  Submit date:2015/06/23
Rate Constant  Mechanism  Ch(3)Nhnh2  
Theoretical study on the reaction of atomic oxygen with unsymmetrical dimethylhydrazine 期刊论文
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 2013, 卷号: 91, 期号: 5, 页码: 315-319
Authors:  Wen, Jinmiao;  Tian, Yafang;  He, Hongqing;  Wang, Li
Favorite  |  View/Download:55/0  |  Submit date:2015/06/23
Density Functional Theory  (Ch3)(2)Nnh2  Rate Constants  
Rate constants calculation of hydrogen abstraction reactions CH3CHBr+HBr and CH3CBr2+HBr 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2013, 卷号: 113, 期号: 7, 页码: 997-1002
Authors:  Wang, Li;  Zhao, Jianxiang;  He, Hongqing;  Zhang, Jinglai
Favorite  |  View/Download:62/0  |  Submit date:2015/06/23
Rate Constants  Dft  Ch3chbr  Ch3cbr2  
Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl+Cl -> CF3CHCl+HCl 期刊论文
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 2012, 卷号: 44, 期号: 10, 页码: 661-667
Authors:  Zhao, Yuan;  He, Hongqing;  Zhang, Jinglai;  Wang, Li
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Understanding the Interaction between Valsartan and Detergents by NMR Techniques and Molecular Dynamics Simulation 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 卷号: 116, 期号: 25, 页码: 7470-7478
Authors:  Cao, Chenyu;  Mao, Jiezhen;  Li, Fang;  Yang, Minghui;  He, Hongqing;  Jiang, Ling;  Liu, Maili
Adobe PDF(409Kb)  |  Favorite  |  View/Download:65/0  |  Submit date:2015/06/25
Hydrogen Abstraction Reactions of OH Radicals with CH3CH2CH2Cl and CH3CHClCH3: A Mechanistic and Kinetic Study 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 卷号: 33, 期号: 1, 页码: 66-75
Authors:  Wang, Li;  Li, Yanjie;  He, Hongqing;  Zhang, Jinglai
Adobe PDF(830Kb)  |  Favorite  |  View/Download:58/0  |  Submit date:2015/06/25
Ch3ch2ch2cl  Ch3chclch3  Rate Constants  Direct Dynamics Method  Four-parameter Expression