Quantum Chemical Reaction Path and Transition State for a Model Cope (and Reverse Cope) Elimination

1997 ◽  
Vol 101 (19) ◽  
pp. 3554-3560 ◽  
Author(s):  
Istvan Komaromi ◽  
Jean M. J. Tronchet
Keyword(s):  
Transition State ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Reaction Path

Rigorous derivation of reaction path degeneracy in transition state theory

1992 ◽  
Vol 193 (1-3) ◽  
pp. 181-184 ◽  
Author(s):  
Andrew J. Karas ◽  
Robert G. Gilbert ◽  
Michael A. Collins
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Reaction Path ◽  
State Theory ◽  
Rigorous Derivation

Thermal Decomposition Kinetics of Dicyclopentadiene-1,8-dione: The Reaction Path through Quantum Chemical Calculation

2016 ◽  
Vol 48 (12) ◽  
pp. 812-821 ◽  
Author(s):  
Luis V. Amaiz ◽  
Loriett Cartaya ◽  
Edgar Marquez ◽  
Jackson J. Alcázar ◽  
Alexis Maldonado ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Reaction Path ◽  
Decomposition Kinetics ◽  
Thermal Decomposition Kinetics ◽  
Chemical Calculation ◽  
Kinetics Of

scholarly journals Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-like Carbon Films: Quantum Chemical Molecular Dynamics Simulation

2014 ◽  
Vol 13 (3) ◽  
pp. 177-178
Author(s):  
Hiroki MURABAYASHI ◽  
Takeshi TSURUDA ◽  
Yang WANG ◽  
Yoshihiko KOBAYASHI ◽  
Shandan BAI ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Carbon Films ◽  
Dynamics Simulation ◽  
Diamond Like Carbon ◽  
Quantum Chemical Molecular Dynamics

Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations

2017 ◽  
Vol 19 (43) ◽  
pp. 29549-29560 ◽  
Author(s):  
Daniel Beckett ◽  
Marc Edelmann ◽  
Jonathan D. Raff ◽  
Krishnan Raghavachari
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Quantum Chemical

Reaction of H2O2 and HNO involves a diradical transition state with intriguing behavior and a new mechanism for isomerization of hydrogen nitryl.

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