Ab initio group contribution method for activation energies for radical additions

AIChE Journal ◽  
2004 ◽  
Vol 50 (2) ◽  
pp. 426-444 ◽  
Author(s):  
Mark Saeys ◽  
Marie-Fran�oise Reyniers ◽  
Guy B. Marin ◽  
Veronique Van Speybroeck ◽  
Michel Waroquier
Keyword(s):  
Ab Initio ◽  
Activation Energies ◽  
Group Contribution ◽  
Group Contribution Method

Ab Initio Group Contribution Method for Activation Energies of Hydrogen Abstraction Reactions

ChemPhysChem ◽  
2006 ◽  
Vol 7 (1) ◽  
pp. 188-199 ◽  
Author(s):  
Mark Saeys ◽  
Marie-Françoise Reyniers ◽  
Veronique Van Speybroeck ◽  
Michel Waroquier ◽  
Guy B. Marin
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Activation Energies ◽  
Group Contribution ◽  
Group Contribution Method

A group contribution method based on nonrandom lattice-hole theory with molecular bulkiness

1998 ◽  
Vol 15 (3) ◽  
pp. 246-251 ◽  
Author(s):  
Byung Heung Park ◽  
Min Sun Yeom ◽  
Ki-Pung Yoo ◽  
Chul Soo Lee
Keyword(s):  
Group Contribution ◽  
Group Contribution Method ◽  
Hole Theory
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