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Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2015, 卷号: 134, 期号: 12
作者:  Cheng, Na;  Liu, Yongjun;  Zhang, Changqiao
浏览  |  Adobe PDF(1707Kb)  |  收藏  |  浏览/下载：276/69  |  提交时间：2015/12/17
Halogen Bonds  Hydrogen Bonds  Mp2  Aim Analysis  Aromatic Clusters Mal3-  
The structures and properties of halogen bonds involving polyvalent halogen in complexes of FXOn (X = Cl, Br; n=0-3)-CH3CN 期刊论文
NEW JOURNAL OF CHEMISTRY, 2014, 卷号: 38, 期号: 3, 页码: 1256-1263
作者:  Cheng, Na;  Bi, Fuzhen;  Liu, Yongjun;  Zhang, Changqiao;  Liu, Chengbu
收藏  |  浏览/下载：270/0  |  提交时间：2014/12/19
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：626/163  |  提交时间：2014/05/09
Dft  Halogen Bonds  Iodoperfluoroarenes  Metal Halide  Nbo  
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：512/125  |  提交时间：2014/05/09
Transketolase  Density Functional Theory (Dft) Method  Reaction Mechanism  Thdp-dependent Enzyme  2-carbon Fragment Transfer  
Addition reactions of nitrones on the reconstructed C(100)-2 x 1 surfaces 期刊论文
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 卷号: 850, 期号: 1-3, 页码: 72-78
作者:  Wang, Zhiguo;  Wang, Honglun;  Liu, Yonjun;  Suo, Yourui
浏览  |  Adobe PDF(695Kb)  |  收藏  |  浏览/下载：955/254  |  提交时间：2009/12/07
Nitrone  Carbon  Surface Chemical Reaction  Density Functional Calculations  Ab Initio Quantum Chemical Method And Calculations  
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  
Addition reaction of nitrones on the reconstructed Si(100)-2 x 1 surface 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 卷号: 111, 期号: 12, 页码: 4673-4677
作者:  Liu, Yongjun;  Wang, Zhiguo
浏览  |  Adobe PDF(305Kb)  |  收藏  |  浏览/下载：708/243  |  提交时间：2009/12/08
Hydrogen-terminated Silicon  Cycloaddition Reactions  Alkyl Monolayers  Theoretical Prediction  1  Organic Monolayers  3-dipolar Cycloadditions  Carbonyl-compounds  Si(111) Surfaces  Diels-alder  Mechanism  
Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(111) surface 期刊论文
SURFACE SCIENCE, 2007, 卷号: 601, 期号: 5, 页码: 1265-1270
作者:  Liu, Yongjun;  Liu, Ying;  Wang, Honglun;  Suo, Yourui
收藏  |  浏览/下载：114/0  |  提交时间：2017/06/29
Silicon Surface  Gold  Water  Ion-solid Interaction  Adsorption  Density Functional Calculations  Ab Initio Quantum Chemical Method And 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：1440/231  |  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