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Reaction Mechanism and Regioselectivity of Cu(I)-Catalyzed Hydrocarboxylation of 1-Phenyl-propyne with Carbon Dioxide 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2015, 卷号: 31, 期号: 2, 页码: 237-244
作者:  Zhao Yi;  Liu Yong-Jun;  Zhuo Shu-Ping;  Liu, YJ (reprint author), Chinese Acad Sci, Northwest Inst Plateau Biol, Xining 810001, Peoples R China.
收藏  |  浏览/下载：176/0  |  提交时间：2015/12/17
Co2  1-phenyl-propyne  Density Functional Theory  Hydrocarboxylation  Regioselectivity  
Theoretical investigation on the regioselectivity of Ni(COD)(2)-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2 期刊论文
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2014, 卷号: 758, 页码: 45-54
作者:  Zhao, Yi;  Liu, Yuxia;  Bi, Siwei;  Liu, Yongjun
浏览  |  Adobe PDF(3229Kb)  |  收藏  |  浏览/下载：355/55  |  提交时间：2014/12/19
Cycloaddition  Diyne  Pyrone  Carbon Dioxide  Dft  
Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ? 期刊论文
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2013, 卷号: 745, 页码: 166-172
作者:  Zhao, Yi;  Liu, Yuxia;  Bi, Siwei;  Liu, Yongjun;  Bi, SW (reprint author), Qufu Normal Univ, Sch Chem & Chem Engn, Qufu 273165, Peoples R China.
Adobe PDF(1653Kb)  |  收藏  |  浏览/下载：739/26  |  提交时间：2014/05/09
Hydrocarboxylation  Hydrosilylation  Sigma Bond Metathesis  Insertion  Carbon Dioxide  Dft  
A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides 期刊论文
JOURNAL OF MOLECULAR MODELING, 2013, 卷号: 19, 期号: 9, 页码: 3821-3829
作者:  Cheng, Na;  Liu, Yongjun;  Zhang, Changqiao;  Liu, Chengbu
Adobe PDF(645Kb)  |  收藏  |  浏览/下载：628/164  |  提交时间：2014/05/09
Dft  Halogen Bonds  Iodoperfluoroarenes  Metal Halide  Nbo  
Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2013, 卷号: 44, 页码: 17-25
作者:  Sheng, Xiang;  Gao, Jun;  Liu, Yongjun;  Liu, Chengbu
Adobe PDF(2598Kb)  |  收藏  |  浏览/下载：963/145  |  提交时间：2014/05/09
Saccharopine Dehydrogenase  L-lysine Biosynthesis  Density Functional Theory (Dft) Method  Proton Shuttle  Reaction Mechanism  
Theoretical studies on the common catalytic mechanism of transketolase by using simplified models 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2013, 卷号: 39, 页码: 23-28
作者:  Sheng, Xiang;  Liu, Yongjun;  Liu, Chengbu
Adobe PDF(955Kb)  |  收藏  |  浏览/下载：515/127  |  提交时间：2014/05/09
Transketolase  Density Functional Theory (Dft) Method  Reaction Mechanism  Thdp-dependent Enzyme  2-carbon Fragment Transfer  
QM/MM studies on the glycosylation mechanism of rice BGlu1 beta-glucosidase 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2011, 卷号: 30, 期号: 14, 页码: 148-152
作者:  Wang, Jinhu;  Hou, Qianqian;  Dong, Lihua;  Liu, Yongjun;  Liu, Chengbu
浏览  |  Adobe PDF(420Kb)  |  收藏  |  浏览/下载：1178/293  |  提交时间：2011/12/14
Glycosylation  Beta-glucosidases  Qm/mm  Laminaribiose  Mechanism  
Docking and molecular dynamics studies toward the binding of new natural phenolic marine inhibitors and aldose reductase 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2009, 卷号: 28, 期号: 2, 页码: 162-169
作者:  Wang, Zhiguo;  Ling, Baoping;  Zhang, Rui;  Suo, Yourui;  Liu, Yongjun;  Yu, Zhangyu;  Liu, Chengbu
浏览  |  Adobe PDF(603Kb)  |  收藏  |  浏览/下载：1747/331  |  提交时间：2009/12/24
Phenolic Aris  Aldose Reductase  Molecular Docking  Dynamics  Inhibition  
Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface 期刊论文
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2008, 卷号: 27, 期号: 3, 页码: 326-334
作者:  Sheng Yong-Li;  Li Meng-Hua;  Wang Zhi-Guo;  Liu Yong-Jun
浏览  |  Adobe PDF(1496Kb)  |  收藏  |  浏览/下载：930/244  |  提交时间：2009/12/04
Silicon Surface  Silver  Water  Ion-solid Interaction  Adsorption  Density Functional Calculations  
Theoretical study on adsorption of Na+ and Na+(H2O)(n) (n=1-6) on a clean Si(111) surface 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 卷号: 111, 期号: 8, 页码: 3427-3432
作者:  Liu, Yongjun;  Wang, Zhiguo;  Suo, Yourui
浏览  |  Adobe PDF(270Kb)  |  收藏  |  浏览/下载：1443/232  |  提交时间：2009/12/08
Optical 2nd-harmonic Generation  Room-temperature Adsorption  Set Superposition Error  Ab-initio  Alkali-metals  Electronic-properties  Clusters  Complexes  Sodium  Level