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Efficient Synthesis of Ethanol from CH4 and Syngas on a Cu-Co/TiO2 Catalyst Using a Stepwise Reactor 期刊论文
SCIENTIFIC REPORTS, 2016, 卷号: 6
作者:  Zuo, Zhi-Jun;  Peng, Fen;  Huang, Wei
收藏  |  浏览/下载：159/0  |  提交时间：2017/10/10
Experimental and first-principles DFT study on oxygen vacancies on cerium dioxide and its effect on enhanced photocatalytic hydrogen production 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2016, 卷号: 41, 期号: 19, 页码: 7919-7926
作者:  Huang, Ying;  Yan, Chang-Feng;  Guo, Chang-Qing;  Shi, Yan
收藏  |  浏览/下载：273/0  |  提交时间：2016/12/05
First Principle  Dft  Castep  Cerium Dioxide  Density Of States  Photocatalysis  
Hydrogenation of biomass-derived levulinic acid to gamma-valerolactone catalyzed by PNP-Ir pincer complexes: A computational study 期刊论文
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2015, 卷号: 797, 页码: 165-170
作者:  Gao, Hui;  Chen, Jinzhu
收藏  |  浏览/下载：143/0  |  提交时间：2016/12/01
Hydrogenation  Catalytic Mechanism  Iridium  Density Functional Theory  Gamma-valerolactone  Levulinic Acid  
A computational study on the hydrogenation of CO2 catalyzed by a tetraphos-ligated cobalt complex: monohydride vs. dihydride 期刊论文
CATALYSIS SCIENCE & TECHNOLOGY, 2015, 卷号: 5, 期号: 2, 页码: 1006-1013
作者:  Gao, Hui;  Chen, Limin;  Chen, Jinzhu;  Guo, Yuanyuan;  Ye, Daiqi
收藏  |  浏览/下载：157/0  |  提交时间：2016/11/03
A density functional theory study of the hydrolysis mechanism of phosphodiester catalyzed by a mononuclear Zn(II) complex 期刊论文
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2013, 卷号: 368, 页码: 53-60
作者:  Zhang, Xuepeng;  Gao, Hui;  Xu, Huiying;  Xu, Jianqiao;  Chao, Hui;  Zhao, Cunyuan
收藏  |  浏览/下载：122/0  |  提交时间：2016/01/07
Phosphodiester  Zinc  Hydrolysis  Solvent Effect  s(n)2 Reaction  Deprotonation  
Synthesis, characterization and computational study of heterobimetallic CoFe complexes for mimicking hydrogenase 期刊论文
RSC ADVANCES, 2013, 卷号: 3, 期号: 11, 页码: 3557-3565
作者:  Gao, Hui;  Huang, Jing;  Chen, Limin;  Liu, Ruliang;  Chen, Jinzhu
收藏  |  浏览/下载：123/0  |  提交时间：2016/10/26
Mechanism of aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes: A systematic comparison DFT study 期刊论文
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2012, 卷号: 704, 页码: 17-28
作者:  Wang, Hanlu;  DeYonker, Nathan J.;  Gao, Hui;  Ji, Liangnian;  Zhao, Cunyuan;  Mao, Zong-Wan
Adobe PDF(1802Kb)  |  收藏  |  浏览/下载：239/44  |  提交时间：2016/10/27
Dft  Ruthenium  Osmium  Aquation  Nucleobase  Pk(a)  
Aquation and dimerization of osmium(II) anticancer complexes: a density functional theory study 期刊论文
RSC ADVANCES, 2012, 卷号: 2, 期号: 2, 页码: 436-446
作者:  Wang, Hanlu;  De Yonker, Nathan J.;  Gao, Hui;  Tan, Caiping;  Zhang, Xiting;  Ji, Liangnian;  Zhao, Cunyuan;  Mao, Zong-Wan
收藏  |  浏览/下载：134/0  |  提交时间：2016/10/28
Investigation of Interfacial Properties for Associating Lennard-Jones Fluids Confined in Slit Pores 期刊论文
ACTA CHIMICA SINICA, 2011, 卷号: 69, 期号: 4, 页码: 363-367
作者:  Li Xiaosen;  Wu Huijie
收藏  |  浏览/下载：141/0  |  提交时间：2016/10/27
Two-site Associating Lennard-jones Fluid  Slit Pore  Interfacial Tension  Density Functional Theory  
Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory 期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2010, 卷号: 28, 期号: 10, 页码: 2067-2073
作者:  Wu Huijie;  Li Xiaosen
Adobe PDF(193Kb)  |  收藏  |  浏览/下载：463/149  |  提交时间：2014/12/24
Saft  Wca  Dft  Vapor-liquid Equilibria  Nucleation Rates