Ab Initio Study of Free-Radical Polymerizations: Cost-Effective Methods to Determine the Reaction Rates

ChemPhysChem ◽  
2005 ◽  
Vol 6 (1) ◽  
pp. 180-189 ◽  
Author(s):  
V. Van Speybroeck ◽  
K. Van Cauter ◽  
B. Coussens ◽  
M. Waroquier
Keyword(s):  
Free Radical ◽  
Ab Initio ◽  
Cost Effective ◽  
Reaction Rates ◽  
Ab Initio Study ◽  
Radical Polymerizations

An ab initio study of some free-radical homolytic substitution reactions at halogen

Tetrahedron ◽  
1995 ◽  
Vol 51 (11) ◽  
pp. 3327-3338 ◽  
Author(s):  
Carl H. Schiesser ◽  
Bruce A. Smart ◽  
Tu-Anh Tran
Keyword(s):  
Free Radical ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Substitution Reactions ◽  
Homolytic Substitution

Density functional and ab initio study of the free radical MgNC

1998 ◽  
Vol 422 (1-3) ◽  
pp. 133-141 ◽  
Author(s):  
Martina Kieninger ◽  
Kenneth Irving ◽  
F. Rivas-Silva ◽  
Alejandro Palma ◽  
Oscar N. Ventura
Keyword(s):  
Free Radical ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Study

Ab Initio Study of Free-Radical Polymerization: Polyethylene Propagation Kinetics

ChemPhysChem ◽  
2006 ◽  
Vol 7 (1) ◽  
pp. 131-140 ◽  
Author(s):  
Karen Van Cauter ◽  
Veronique Van Speybroeck ◽  
Peter Vansteenkiste ◽  
Marie-Francoise Reyniers ◽  
Michel Waroquier
Keyword(s):  
Free Radical ◽  
Ab Initio ◽  
Radical Polymerization ◽  
Free Radical Polymerization ◽  
Ab Initio Study
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