Effect of Solvent Polarity on the Initiation and the Propagation of Ethylene Polymerization with Constrained Geometry Catalyst/MAO Catalytic System:  A Density Functional Study with the Conductor-Like Screening Model

2005 ◽  
Vol 38 (4) ◽  
pp. 1402-1409 ◽  
Author(s):  
Sung Hoon Yang ◽  
June Huh ◽  
Won Ho Jo
Keyword(s):  
Catalytic System ◽  
Ethylene Polymerization ◽  
Density Functional ◽  
Solvent Polarity ◽  
Functional Study ◽  
Density Functional Study ◽  
Effect Of Solvent ◽  
Screening Model ◽  
System A ◽  
Constrained Geometry

Insights into the Structure and Reactivity of Acylperoxo Complexes in the Kochi−Jacobsen−Katsuki Catalytic System. A Density Functional Study

2003 ◽  
Vol 125 (45) ◽  
pp. 13879-13889 ◽  
Author(s):  
Ilja V. Khavrutskii ◽  
Djamaladdin G. Musaev ◽  
Keiji Morokuma
Keyword(s):  
Catalytic System ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
System A

Density functional study of ethylene polymerization on zirconocene catalysts

2000 ◽  
Vol 49 (10) ◽  
pp. 1735-1741 ◽  
Author(s):  
I. E. Nifant'ev ◽  
L. Yu. Ustynyuk ◽  
D. N. Laikov
Keyword(s):  
Ethylene Polymerization ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Density functional study of the insertion mechanism for ethylene-styrene copolymerization with constrained geometry catalysts

2003 ◽  
Vol 119 (3) ◽  
pp. 1824-1837 ◽  
Author(s):  
Sung Hoon Yang ◽  
Won Ho Jo ◽  
Seok Kyun Noh
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Constrained Geometry ◽  
Insertion Mechanism

Local-symmetry distortion, optical properties, and plasmonic states of monoclinic Hf0.5Zr0.5O2 system: a density-functional study

2018 ◽  
Vol 5 (9) ◽  
pp. 096303 ◽  
Author(s):  
Shibghatullah Muhammady ◽  
Yudhi Kurniawan ◽  
Suryana ◽  
Yudi Darma
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Local Symmetry ◽  
Functional Study ◽  
Density Functional Study ◽  
System A

Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)TiR+. 1. Resting States and Chain Propagation

1996 ◽  
Vol 118 (51) ◽  
pp. 13021-13030 ◽  
Author(s):  
Tom K. Woo ◽  
Peter M. Margl ◽  
John C. W. Lohrenz ◽  
Peter E. Blöchl ◽  
Tom Ziegler
Keyword(s):  
Density Functional ◽  
Chain Propagation ◽  
Functional Study ◽  
Dynamic Density ◽  
Density Functional Study ◽  
Constrained Geometry ◽  
Constrained Geometry Catalyst

Density Functional Study of Ethylene Polymerization Catalyzed by a Zirconium Non-Cyclopentadienyl Complex, L2ZrCH3+. Effects of Ligands and Bulky Substituents

2001 ◽  
Vol 20 (2) ◽  
pp. 309-323 ◽  
Author(s):  
Sergei F. Vyboishchikov ◽  
Djamaladdin G. Musaev ◽  
Robert D. J. Froese ◽  
Keiji Morokuma
Keyword(s):  
Ethylene Polymerization ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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