scholarly journals Rate Constant Matrix Contraction Method for Systematic Analysis of Reaction Path Networks

2020 ◽  
Vol 49 (5) ◽  
pp. 553-564 ◽  
Author(s):  
Yosuke Sumiya ◽  
Satoshi Maeda
Keyword(s):  
Rate Constant ◽  
Reaction Path ◽  
Constant Matrix ◽  
Systematic Analysis ◽  
Contraction Method ◽  
Matrix Contraction

scholarly journals Understanding CO oxidation on the Pt(111) surface based on a reaction route network

2019 ◽  
Vol 21 (26) ◽  
pp. 14366-14375 ◽  
Author(s):  
Kanami Sugiyama ◽  
Yosuke Sumiya ◽  
Makito Takagi ◽  
Kenichiro Saita ◽  
Satoshi Maeda
Keyword(s):  
Co Oxidation ◽  
Kinetic Analysis ◽  
Rate Constant ◽  
Local Minima ◽  
Reaction Route ◽  
Constant Matrix ◽  
Route Network ◽  
Matrix Contraction ◽  
The Impact ◽  
Induced Reaction

Kinetic analysis by the rate constant matrix contraction on the reaction route network of CO oxidation on the Pt(111) surface obtained by the artificial force induced reaction reveals the impact of entropic contributions arising from a variety of local minima and transition states.

scholarly journals The kinetics and mechanism of photooxygenation of 4′-diethylamino-3-hydroxyflavone

2016 ◽  
Vol 15 (2) ◽  
pp. 219-227 ◽  
Author(s):  
Zoltán Szakács ◽  
Márton Bojtár ◽  
László Drahos ◽  
Dóra Hessz ◽  
Mihály Kállay ◽  
...  
Keyword(s):  
Salicylic Acid ◽  
Quantum Yield ◽  
Acid Derivative ◽  
Rate Constant ◽  
Reaction Path ◽  
Kinetics And Mechanism

4′-Diethylamino-3-hydroxyflavone is oxidized into a salicylic acid derivative under photolysis. The rate constant and the quantum yield of the photooxidation have been determined and – on the basis of PES calculations – the reaction path has been analyzed.

On the Dissociation of Aromatic Radical Anions in Solution. 2. Reaction Path and Rate Constant Analysis

2003 ◽  
Vol 107 (51) ◽  
pp. 11292-11306 ◽  
Author(s):  
Irene Burghardt ◽  
Damien Laage ◽  
James T. Hynes
Keyword(s):  
Rate Constant ◽  
Reaction Path ◽  
Radical Anions ◽  
Aromatic Radical
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