中国科学院广州能源研究所机构知识库

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	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 Authors:  Gao, Hui;  Chen, Jinzhu Favorite  |  View/Download：159/0  |  Submit date：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 Authors:  Gao, Hui;  Chen, Limin;  Chen, Jinzhu;  Guo, Yuanyuan;  Ye, Daiqi Favorite  |  View/Download：174/0  |  Submit date：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 Authors:  Zhang, Xuepeng;  Gao, Hui;  Xu, Huiying;  Xu, Jianqiao;  Chao, Hui;  Zhao, Cunyuan Favorite  |  View/Download：141/0  |  Submit date：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 Authors:  Gao, Hui;  Huang, Jing;  Chen, Limin;  Liu, Ruliang;  Chen, Jinzhu Favorite  |  View/Download：137/0  |  Submit date：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 Authors:  Wang, Hanlu;  DeYonker, Nathan J.;  Gao, Hui;  Ji, Liangnian;  Zhao, Cunyuan;  Mao, Zong-Wan View  |  Adobe PDF(1802Kb)  |  Favorite  |  View/Download：279/55  |  Submit date：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 Authors:  Wang, Hanlu;  De Yonker, Nathan J.;  Gao, Hui;  Tan, Caiping;  Zhang, Xiting;  Ji, Liangnian;  Zhao, Cunyuan;  Mao, Zong-Wan Favorite  |  View/Download：149/0  |  Submit date：2016/10/28
	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 Authors:  Wu Huijie;  Li Xiaosen View  |  Adobe PDF(193Kb)  |  Favorite  |  View/Download：550/190  |  Submit date：2014/12/24 Saft  Wca  Dft  Vapor-liquid Equilibria  Nucleation Rates
	W-doped anatase TiO(2) transparent conductive oxide films: Theory and experiment 期刊论文 JOURNAL OF APPLIED PHYSICS, 2010, 卷号: 107, 期号: 6, 页码: 4 Authors:  Chen, De-ming;  Xu, Gang;  Miao, Lei;  Chen, Li-hua;  Nakao, Setsuo;  Jin, Ping View  |  Adobe PDF(307Kb)  |  Favorite  |  View/Download：404/75  |  Submit date：2014/12/24 Conduction Bands  Density Functional Theory  Fermi Level  Sputter Deposition  Thin Films  Titanium Compounds  Transparency  X-ray Photoelectron Spectra