scholarly journals Ab Initio, Transition State Theory, and Kinetic Modeling Study of the HO2-Assisted Keto–Enol Tautomerism Propen-2-ol + HO2 ⇔ Acetone + HO2 under Combustion, Atmospheric, and Interstellar Conditions

2018 ◽  
Vol 122 (51) ◽  
pp. 9792-9805 ◽  
Author(s):  
M. Monge-Palacios ◽  
E. Grajales-González ◽  
S. Mani Sarathy
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Kinetic Modeling ◽  
Transition State Theory ◽  
State Theory ◽  
Modeling Study

Recombination of methyl radicals: ab initio potential and transition-state theory calculations

1989 ◽  
Vol 93 (12) ◽  
pp. 4772-4779 ◽  
Author(s):  
Katherine Valenta Darvesh ◽  
Russell J. Boyd ◽  
Philip D. Pacey
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Transition State Theory ◽  
State Theory ◽  
Methyl Radicals

Reaction Kinetics of CO + HO2→ Products:  Ab Initio Transition State Theory Study with Master Equation Modeling†

2007 ◽  
Vol 111 (19) ◽  
pp. 4031-4042 ◽  
Author(s):  
Xiaoqing You ◽  
Hai Wang ◽  
Elke Goos ◽  
Chih-Jen Sung ◽  
Stephen J. Klippenstein
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Master Equation ◽  
Reaction Kinetics ◽  
Transition State Theory ◽  
State Theory ◽  
Equation Modeling ◽  
Kinetics Of
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