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Band structure engineering enables to UV-Visible-NIR photocatalytic disinfection: Mechanism, pathways and DFT calculation 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2021, 卷号: 421
作者:  Wang, Rong;  Liu, Ruixi;  Luo, Shijia;  Wu, Jiaxiang;  Zhang, Daohong;  Yue, Tianli;  Sun, Jing;  Zhang, Chi;  Zhu, Lingyan;  Wang, Jianlong
收藏  |  浏览/下载：74/0  |  提交时间：2021/11/18
Vacancy-rich  UV-Visible-NIR  DFT calculations  Photocatalytic disinfection  Mechanism  
Mechanistic insights into the origin of substituent-directed product Z-E selectivity for gold-catalyzed [4+1]-annulations of 1,4-diyn-3-ols with isoxazoles: A DFT study 期刊论文
MOLECULAR CATALYSIS, 2020, 卷号: 480
作者:  Wang, Kaifeng;  Liu, Yuxia;  Wu, Qiao;  Liu, Lingjun;  Li, Yulin;  James, Tony D.;  Chen, Guang;  Bi, Siwei
收藏  |  浏览/下载：100/0  |  提交时间：2019/11/26
Au(I)-catalysis  [4+1] annulation  1,4-diyn-3-ols  Selectivity  DFT  
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
Adobe PDF(3229Kb)  |  收藏  |  浏览/下载：363/55  |  提交时间：2014/12/19
Cycloaddition  Diyne  Pyrone  Carbon Dioxide  Dft  
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：584/159  |  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：748/26  |  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：646/172  |  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：979/154  |  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：526/131  |  提交时间：2014/05/09
Transketolase  Density Functional Theory (Dft) Method  Reaction Mechanism  Thdp-dependent Enzyme  2-carbon Fragment Transfer