A combined density functional theory and molecular mechanics(QM/MM) study of single site ethylene polymerization catalyzed by[Cp{NC(tBu)2}TiR+] in the presence of the counterion, CH3B(C6F5)3−

2004 ◽  
Vol 213 (1) ◽  
pp. 275-286 ◽  
Author(s):  
Kumar Vanka ◽  
Zhitao Xu ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanics ◽  
Ethylene Polymerization ◽  
Density Functional ◽  
Single Site ◽  
Functional Theory

Computational study on epoxidation of propylene by dioxygen using the silanol-functionalized polyoxometalate-supported osmium oxide catalyst

2019 ◽  
Vol 6 (12) ◽  
pp. 3482-3492 ◽  
Author(s):  
Yun-Jie Chu ◽  
Xue-Mei Chen ◽  
Chun-Guang Liu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxide Catalyst ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Single Site ◽  
Functional Theory ◽  
Epoxidation Of Propylene ◽  
Osmium Oxide

The silanol-functionalized POM-supported single-site Os oxide catalyst has been theoretically considered for epoxidation of propylene in the presence of dioxygen based on density functional theory calculations.

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