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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：168/0  |  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：345/54  |  提交时间：2014/12/19
Cycloaddition  Diyne  Pyrone  Carbon Dioxide  Dft  
Theoretical Investigation on the Dissociation of (R)-Benzoin Catalyzed by Benzaldehyde Lyase 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2014, 卷号: 114, 期号: 6, 页码: 375-382
作者:  Zhang, Jing;  Sheng, Xiang;  Hou, QianQian;  Liu, Yongjun
浏览  |  Adobe PDF(858Kb)  |  收藏  |  浏览/下载：404/104  |  提交时间：2014/12/19
Benzaldehyde Lyase  Density Functional Theory Method  Reaction Mechanism  Thdp-dependent Enzyme  R-benzoin  
A Density Functional Theory Study on the Catalytic Mechanism of Hydroxycinnamoyl-CoA Hydratase-Lyase 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2014, 卷号: 114, 期号: 4, 页码: 249-254
作者:  Ma, Guangcai;  Li, Yulin;  Wei, Lixin;  Liu, Yongjun;  Liu, Chengbu
浏览  |  Adobe PDF(708Kb)  |  收藏  |  浏览/下载：370/101  |  提交时间：2014/12/19
Hydroxycinnamoyl-coa Hydratase-lyase  Density Functional Theory Method  Catalytic Mechanism  Substrate Specificity  
A theoretical study of the catalytic mechanism of oxalyl-CoA decarboxylase, an enzyme for treating urolithiasis 期刊论文
RSC ADVANCES, 2014, 卷号: 4, 期号: 67, 页码: 35777-35788
作者:  Sheng, Xiang;  Liu, Yongjun;  Zhang, Rui
浏览  |  Adobe PDF(2574Kb)  |  收藏  |  浏览/下载：413/64  |  提交时间：2014/12/19
Computational studies on the catalytic mechanism of phosphoketolase 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2013, 卷号: 1025, 页码: 1-7
作者:  Zhang, Jing;  Liu, Yongjun;  Liu, YJ (reprint author), Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China.
Adobe PDF(1726Kb)  |  收藏  |  浏览/下载：549/146  |  提交时间：2014/05/09
Phosphoketolase  Density Functional Theory (Dft) Method  Reaction Mechanism  Thdp-dependent Enzyme  Dehydration  Keto-enol Tautomerism  
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：731/26  |  提交时间：2014/05/09
Hydrocarboxylation  Hydrosilylation  Sigma Bond Metathesis  Insertion  Carbon Dioxide  Dft  
Theoretical Study of the Catalytic Mechanism of E1 Subunit of Pyruvate Dehydrogenase Multienzyme Complex from Bacillus stearothermophilus 期刊论文
BIOCHEMISTRY, 2013, 卷号: 52, 期号: 45, 页码: 8079-8093
作者:  Sheng, Xiang;  Liu, Yongjun;  Liu, YJ (reprint author), Shandong Univ, Sch Chem & Chem Engn, Key Lab Theoret & Computat Chem, Jinan 250100, Shandong, Peoples R China.
Adobe PDF(1038Kb)  |  收藏  |  浏览/下载：488/101  |  提交时间：2014/05/09
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：605/154  |  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：948/139  |  提交时间：2014/05/09
Saccharopine Dehydrogenase  L-lysine Biosynthesis  Density Functional Theory (Dft) Method  Proton Shuttle  Reaction Mechanism