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Catalytic mechanism of human N-acetylserotonin methyltransferase: a theoretical investigation 期刊论文
MOLECULAR PHYSICS, 2015, 卷号: 113, 期号: 22, 页码: 3438-3449
Authors:  Wang, Li;  Zhang, Ting;  Li, Jieqiong;  He, Chaozheng;  He, Hongqing;  Zhang, Jinglai
Favorite  |  View/Download:75/0  |  Submit date:2015/12/29
Human N-acetylserotonin Methyltransferase  Dft  Deprotonation  S-adenosyl-l-methionine  Methyl-transfer Mechanism  
Molecular Dynamics Simulations of the Escherichia coli HPPK Apoenzyme Reveal a Network of Conformational Transitions 期刊论文
BIOCHEMISTRY, 2015, 卷号: 54, 期号: 44, 页码: 6734-6742
Authors:  Gao, Kaifu;  He, Hongqing;  Yang, Minghui;  Yan, Honggao
Favorite  |  View/Download:61/0  |  Submit date:2015/12/22
Catalytic Activity of a Series of Synthesized and Newly Designed Pyridinium-Based Ionic Liquids on the Fixation of Carbon Dioxide: A DFT Investigation 期刊论文
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2015, 卷号: 54, 期号: 33, 页码: 8093-8099
Authors:  Li, Ya;  Wang, Li;  Huang, Tengfei;  Zhang, Jinglai;  He, Hongqing
Favorite  |  View/Download:54/0  |  Submit date:2015/10/09
Insight into the catalytic activity for a series of synthesized and newly designed phosphonium-based ionic liquids on the fixation of carbon dioxide 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2015, 卷号: 134, 期号: 6
Authors:  Wang, Li;  Li, Ping;  Li, Ya;  He, Hongqing;  Zhang, Jinglai
Favorite  |  View/Download:67/0  |  Submit date:2015/07/20
Functionalized Phosphonium-based Ionic Liquids  Co2  Chain Length  Cation  
Tuning the electronic and phosphorescence properties of blue-emitting iridium(III) complexes through different cyclometalated ligand substituents: a theoretical investigation 期刊论文
DALTON TRANSACTIONS, 2015, 卷号: 44, 期号: 18, 页码: 8577-8589
Authors:  Li, Jieqiong;  Zhang, Qing;  He, Hongqing;  Wang, Li;  Zhang, Jinglai
Favorite  |  View/Download:59/0  |  Submit date:2015/07/06
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:74/0  |  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:67/0  |  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:71/0  |  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:59/0  |  Submit date:2015/06/24
Excited State Intramolecular Proton Transfer  Ab Initio  Tautomerization  Surface Crossing  
The mechanism and dynamic studies for the reactions of OH radical with CH3-nFnOCF2CHFCl (n=0, 1, and 2) 期刊论文
JOURNAL OF FLUORINE CHEMISTRY, 2014, 卷号: 164, 页码: 1-9
Authors:  Wang, Li;  Wen, Jinmiao;  He, Hongqing;  Zhang, Jinglai
Favorite  |  View/Download:77/0  |  Submit date:2015/06/24
Density Functional Theory  Rate Constant  Dual-level Direct Dynamics