A density functional theory mechanistic study of thermal decomposition reactions of nitroethyl carboxylates: undermine of “pericyclic” insight

2016 ◽  
Vol 27 (5) ◽  
pp. 279-289 ◽  
Author(s):  
Agnieszka B. Kącka ◽  
Radomir A. Jasiński
Keyword(s):  
Density Functional Theory ◽  
Thermal Decomposition ◽  
Density Functional ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Decomposition Reactions

scholarly journals Density Functional Theory Calculations on Copper-Mediated Peroxide Decomposition Reactions: Implications for Jet Fuel Autoxidation

2020 ◽  
Vol 34 (6) ◽  
pp. 7439-7447 ◽  
Author(s):  
Christopher M. Parks ◽  
Ehsan Alborzi ◽  
Simon G. Blakey ◽  
Anthony J. H. M. Meijer ◽  
Mohamed Pourkashanian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Jet Fuel ◽  
Functional Theory ◽  
Decomposition Reactions ◽  
Peroxide Decomposition
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