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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
The structural stability of polyhydroxylated C-60(OH)(24): Density functional theory characterizations 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 卷号: 974, 期号: 1-3, 页码: 16-20
Authors:  He, Hongqing;  Zheng, Limin;  Jin, Peng;  Yang, Minghui
Adobe PDF(796Kb)  |  Favorite  |  View/Download:46/0  |  Submit date:2015/11/30
Dft  Fullerenol  Nics  Intramolecular Hydrogen Bond  Ir  Nmr  
Direct ab initio dynamics study on the reaction of CH(3)CHF(2) (HFC-152a) with the Cl atom 期刊论文
CHEMPHYSCHEM, 2008, 卷号: 9, 期号: 6, 页码: 847-853
Authors:  Sun, Hao;  He, Hongqing;  Liu, Jingyao;  Li, Zesheng;  Pan, Xiumei;  Wang, Rongshun
Adobe PDF(305Kb)  |  Favorite  |  View/Download:50/0  |  Submit date:2015/10/13
Ab Initio Calculations  Hydrofluorocarbons  Kinetics  Radical Reactions  Reaction Mechanisms  
Theoretical study of the reactions CF3CH2OCHF2+OH/Cl and its product radicals and parent ether (CH3CH2OCH3) with OH 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 卷号: 29, 期号: 4, 页码: 550-561
Authors:  Yang, Lei;  Liu, Jing-Yao;  Wang, Li;  He, Hong-Qing;  Wang, Ying;  Li, Ze-Sheng
Adobe PDF(601Kb)  |  Favorite  |  View/Download:49/0  |  Submit date:2015/10/13
Density Functional Theory  Direct Dynamics  Rate Constant  Variational Transition-state Theory  
A dual-level direct dynamics study on the hydrogen-abstraction reactions of C2Hn+2Cl3-n+HBr with n=1,2 期刊论文
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 卷号: 859, 期号: 1-3, 页码: 30-36
Authors:  He, Hong-qing;  Liu, Jing-yao;  Li, Ze-sheng;  Wang, Li;  Sun, Chia-chung
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Direct Dynamics  Rate Constant  Variational Transition-state Theory  
Theoretical study on the structures, isomerization and stability of SiC3H isomers 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2008, 卷号: 119, 期号: 5-6, 页码: 501-509
Authors:  Sun, Hao;  Tan, Nannan;  He, Hongqing;  Pan, Xiumei;  Su, Zhongmin;  Wang, Rongshun
Adobe PDF(426Kb)  |  Favorite  |  View/Download:45/0  |  Submit date:2015/10/13
Sic3h  Potential Energy Surface  Isomer  Stability  
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
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
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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