Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization and Chain Termination for the Catalysts [(C6R5NCH)C4H3N]2PrTi+(R = F, H) and [bis(η5-1-indenyl)dimethylsilane]PrZr+in the Presence of the Counterion CH3B(C6F5)3-

2005 ◽  
Vol 24 (3) ◽  
pp. 419-430 ◽  
Author(s):  
Kumar Vanka ◽  
Zhitao Xu ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanics ◽  
Ethylene Polymerization ◽  
Density Functional ◽  
Chain Termination ◽  
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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