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DFT studies of the substituent effects of dimethylamino on non-heme active oxidizing species: iron(V)-oxo species or iron(IV)-oxo acetate aminopyridine cation radical species? 期刊论文
Journal of Biological Inorganic Chemistry, 2017, 卷号: 22, 期号: 7, 页码: 987-998
Authors:  Wang F(王芳);  Sun W(孙伟);  Xia CG(夏春谷);  Wang Y(王永);  Wang Y(王永)
Adobe PDF(1516Kb)  |  Favorite  |  View/Download：105/1  |  Submit date：2017/11/24
Non-heme Iron  Epoxidation  Density Functional Theory  Substituent Effect  Cation Radical Species  
Reactivity Patterns of (Protonated) CompoundII and CompoundI of Cytochrome P450: Which is the Better Oxidant? 期刊论文
Chemistry - A European Journal, 2017, 卷号: 23, 期号: 26, 页码: 6406-6418
Authors:  Li, Xiao-Xi;  Verknica Postils;  Sun, Wei;  AbayomiS.Faponle;  Miquel Sola;  Wang Y(王永);  Wonwoo Nam;  Sam P. de Visser;  Wang Y(王永)
Adobe PDF(1910Kb)  |  Favorite  |  View/Download：75/0  |  Submit date：2017/07/10
Cytochrome P450  Density Functional Calculations  Electronic Structure  Hydroxylation  Oxidation  
Computational Investigation of the Role Played by Rhodium(V) in the Rhodium(III)-Catalyzed ortho-Bromination of Arenes 期刊论文
Chemistry - A European Journal, 2017, 卷号: 23, 期号: 11, 页码: 2690-2699
Authors:  Zhang, Tao;  Qi, Xiaotian;  Liu, Song;  Bai, Ruopeng;  Liu C(刘超);  Lan, Yu;  Liu C(刘超)
Adobe PDF(3424Kb)  |  Favorite  |  View/Download：111/1  |  Submit date：2017/04/27
Arenes  Bromine  Density Functional Calculations  Rhodium  Reaction Mechanisms  
Mechanistic Insights into Palladium-Catalyzed Silylation of Aryl Iodides with Hydrosilanes through a DFT Study 期刊论文
Chemistry - An Asian Journal, 2017, 卷号: 12, 期号: 14, 页码: 1749-1757
Authors:  Xu, Zheng;  Xu, Jin-Zhou;  Zhang, Jin;  Zheng, Zhan-Jiang;  Cao, Jian;  Cui, Yu-Ming;  Xu LW(徐利文);  Xu LW(徐利文)
Adobe PDF(2153Kb)  |  Favorite  |  View/Download：91/0  |  Submit date：2017/08/28
Density Functional Calculations  Homogeneous Catalysis  Palladium  Reaction Mechanisms  Silylation  
High-cetane additives for diesel based on polyoxymethylene dimethyl ethers: Density behavior and prediction 期刊论文
Journal of Molecular Liquids, 2017, 卷号: 234, 页码: 403-407
Authors:  Wang D(王丹);  Zhao F(赵峰);  Zhu GL(朱刚利);  Li Z(李臻);  Xia CG(夏春谷);  Zhu GL(朱刚利);  Xia CG(夏春谷)
Adobe PDF(334Kb)  |  Favorite  |  View/Download：98/1  |  Submit date：2017/07/17
Polyoxymethylene Dimethyl Ethers  Density  Excess Molar Volume  Diesel Blends