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Comparison Between [Fe-IV (O) (TMC) (NCMe)](2+) and [Fe-IV (O) (TMCS)](+) Non-heme Complexes of Geometric, Electronic Structures, Bonding and Reactivities 期刊论文
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2008, 卷号: 29, 期号: 12, 页码: 2469-2473
Authors:  Wang Yi;  Wang Yong;  Han Ke-Li
Favorite  |  View/Download:24/0  |  Submit date:2015/11/11
Non-heme  Orbital Coefficient  Electronic Structure  Density Functional Theory Calculation  
Theoretical studies on hydrogen overfall mechanism for catalyzed hydroisomerization of n-hexane 期刊论文
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2008, 卷号: 29, 期号: 1, 页码: 182-186
Authors:  Ai Chun-Zhi;  Sun Ren-An;  Wang Chang-Sheng;  Ma Lin;  Yang Ling
Favorite  |  View/Download:18/0  |  Submit date:2015/11/12
N-hexane  Density Functional Theory  Reaction Mechanism  Hydrogen Overfall  Catalyzed Hydroisomerization  
Structures and stabilities for CoGen- (n=1-12) alloy clusters 期刊论文
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2007, 卷号: 28, 期号: 3, 页码: 535-538
Authors:  Chen Jian-Cheng;  Xing Xiao-Peng;  Tang Zi-Chao;  Gao Zhen
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Cogen-  Cluster  Density Functional Theory  Electronic Affinity Energy  E-a Values  Pdos  
Theoretical studies on mechanism of NH2,((X)over-tilde(2)B(1)) and CH4 期刊论文
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2002, 卷号: 23, 期号: 12, 页码: 2344-2347
Authors:  Sun, RA;  Jin, F;  Sun, YB;  Tao, ZL;  Han, KL
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Density Functional Theory  Reaction Mechanism  Nh2((x)Over-tilde(2)b(1))  Ch4  
The reaction mechanism between ClONO2 and H 期刊论文
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2002, 卷号: 23, 期号: 11, 页码: 2129-2132
Authors:  Sun, RA;  Tao, ZL;  Sun, YB;  Jin, F;  Han, KL
Favorite  |  View/Download:23/0  |  Submit date:2015/11/10
Clono2  Density Functional Theory  Reaction Mechanism  Transition State  
Reaction mechanism between ClONO2 and Cl (P-2(3/2)) 期刊论文
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2002, 卷号: 23, 期号: 10, 页码: 1903-1906
Authors:  Sun, RA;  Tao, ZL;  Sun, YB;  Jin, F;  Han, KL
Favorite  |  View/Download:17/0  |  Submit date:2015/11/10
Clono2  Density Functional Theory  Reaction Mechanism  Transition State