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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：344/54  |  提交时间：2014/12/19
Cycloaddition  Diyne  Pyrone  Carbon Dioxide  Dft  
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：548/146  |  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：730/26  |  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：487/100  |  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：604/154  |  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：946/139  |  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：496/118  |  提交时间：2014/05/09
Transketolase  Density Functional Theory (Dft) Method  Reaction Mechanism  Thdp-dependent Enzyme  2-carbon Fragment Transfer  
The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 卷号: 983, 页码: 95-100
作者:  Dong, Lihua;  Wang, Jinhu
浏览  |  Adobe PDF(634Kb)  |  收藏  |  浏览/下载：986/200  |  提交时间：2013/03/15
Excess Electron  Barrier-free Proton Transfer (Bfpt)  Vertical Detachment Energy (Vde)  Potential Energy Surfaces (Pess)