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Prediction of phonon-mediated superconductivity in hole-doped black phosphorus 期刊论文
Journal of Physics: Condensed Matter, 2018, 卷号: 30, 期号: 1, 页码: 015601(1-6)
Authors:  Feng, Yanqing;  Sun, Hongyi;  Sun JH(孙军辉);  Lu ZB(鲁志斌);  You, Yong
Adobe PDF(1499Kb)  |  Favorite  |  View/Download：61/3  |  Submit date：2018/06/11
Hole-doped Black Phosphorus  Bcs Superconductivity  Density Functional Calculations  
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：72/0  |  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：108/1  |  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：89/0  |  Submit date：2017/08/28
Density Functional Calculations  Homogeneous Catalysis  Palladium  Reaction Mechanisms  Silylation  
Palladium-Catalyzed Desymmetrization of Silacyclobutanes with Alkynes to Silicon-Stereogenic Silanes: A Density Functional Theory Study 期刊论文
Chemistry - An Asian Journal, 2016, 卷号: 11, 期号: 20, 页码: 2867-2875
Authors:  Zhang, Jin;  Xu, Jin-Zhou;  Zheng ZJ(郑战江);  Xu, Zheng;  Cui, Yu-Ming;  Cao, Jian;  Xu LW(徐利文);  Xu LW(徐利文)
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Density Functional Calculations  Desymmetrization  Reaction Mechanisms  Ring Expansion  Silylation  
Detoxification of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) by cytochrome P450 enzymes: A theoretical investigation 期刊论文
Journal of Inorganic Biochemistry, 2016, 卷号: 154, 页码: 21-28
Authors:  Li, Xiao-Xi;  Wang, Yong;  Zheng, Qing-Chuan;  Zhang, Hong-Xing
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Cytochrome P450 Enzyme  Density Functional Calculations  N-demethylation  Aromatic Hydroxylation  
Bio-activation of 4-alkyl analogs of 1,4-dihydropyridine mediated by cytochrome P450 enzymes 期刊论文
Journal of Biological Inorganic Chemistry, 2015, 卷号: 20, 期号: 4, 页码: 665-673
Authors:  Li, Xiao-Xi;  Zhang, Xiaoqian;  Zheng, Qing-Chuan;  Wang, Yong
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Cytochrome P450 Enzyme  Density Functional Calculations  C-c Bond Cleavage  Bond Dissociation Energy  Proton-coupled Electron Transfer  
Assessing Catalytic Activities Through Modeling Net Charges of Iron Complex Precatalysts 期刊论文
Macromolecular Chemistry and Physics, 2014, 卷号: 215, 期号: 18, 页码: 1810-1817
Authors:  Yang, Wenhong;  Chen, Yan;  Sun WH(孙文华);  Sun WH(孙文华)
Adobe PDF(1748Kb)  |  Favorite  |  View/Download：50/0  |  Submit date：2017/03/01
Density Functional Theory (Dft) Calculations  Polyethylene  Reaction Activity  Transition Metal Catalysts