Chinese | English

Search in the results

LICP OpenIR

Browse/Search Results:  1-10 of 15 Help

Filters                    
Selected(0)Clear Items/Page:    Sort:
The effect of oxygen containing functional groups on the H-2 adsorption of graphene based nanomaterials: experiment and theory 期刊论文
International Journal of Hydrogen Energy, 2018, 卷号: 43, 期号: 11, 页码: 5668-5679
Authors:  Luo, Dan;  Zhang XQ(张旭强);  Zhang XQ(张旭强)
Adobe PDF(3422Kb)  |  Favorite  |  View/Download：91/1  |  Submit date：2018/06/01
Graphene Oxide  Oxygen-containing Functional Groups  Structural Characterization  Hydrogen Storage  Density Functional Theory  
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  
Enhancing activity for carbon dioxide methanation by encapsulating (111) facet Ni particle in metal-organic frameworks at low temperature 期刊论文
Journal of Catalysis, 2017, 卷号: 348, 页码: 200-211
Authors:  Zhen WL(甄文龙);  Gao, Feng;  Tian B(田彬);  Ding, Ping;  Deng, Yibing;  Li Z(李振);  Gao, Haibo;  Lu GX(吕功煊);  Lv GX(吕功煊)
Adobe PDF(4254Kb)  |  Favorite  |  View/Download：99/2  |  Submit date：2017/08/28
Co2 Methanation  Ni(111) Facet  High Activity  Density-functional Theory  Low Activation Energy  
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  
Fabrication of Low Adsorption Energy Ni-Mo Cluster Cocatalyst in Metal-Organic Frameworks for Visible Photocatalytic Hydrogen Evolution 期刊论文
ACS Applied Materials and Interfaces, 2016, 卷号: 8, 期号: 17, 页码: 10808-10819
Authors:  Zhen WL(甄文龙);  Gao, Haibo;  Tian B(田彬);  Ma JT(马建泰);  Lu GX(吕功煊);  Lv GX(吕功煊)
Adobe PDF(6101Kb)  |  Favorite  |  View/Download：110/1  |  Submit date：2016/08/19
Nimo@mil-101  Density Functional Theory  Low Adsorption Energy  Visible Photocatalytic Hydrogen Generation  Apparent Quantum Efficiency  
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)
Adobe PDF(2012Kb)  |  Favorite  |  View/Download：85/4  |  Submit date：2016/12/23
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
Adobe PDF(1187Kb)  |  Favorite  |  View/Download：107/3  |  Submit date：2016/02/02
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
Adobe PDF(1153Kb)  |  Favorite  |  View/Download：72/0  |  Submit date：2015/10/28
Cytochrome P450 Enzyme  Density Functional Calculations  C-c Bond Cleavage  Bond Dissociation Energy  Proton-coupled Electron Transfer