Semiclassical transition state theory/master equation kinetics of HO + CO: Performance evaluation

John R. Barker; John F. Stanton; Thanh Lam Nguyen

doi:10.1002/kin.21420

Semiclassical transition state theory/master equation kinetics of HO + CO: Performance evaluation

International Journal of Chemical Kinetics ◽

10.1002/kin.21420 ◽

2020 ◽

Vol 52 (12) ◽

pp. 1022-1045

Author(s):

John R. Barker ◽

John F. Stanton ◽

Thanh Lam Nguyen

Keyword(s):

Performance Evaluation ◽

Transition State ◽

Master Equation ◽

Transition State Theory ◽

State Theory ◽

Kinetics Of

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

The Journal of Physical Chemistry A ◽

10.1021/jp067597a ◽

2007 ◽

Vol 111 (19) ◽

pp. 4031-4042 ◽

Cited By ~ 73

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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Application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of alkanes by atomic chlorine

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.02.010 ◽

2013 ◽

Vol 1011 ◽

pp. 65-74 ◽

Cited By ~ 6

Author(s):

Tammarat Piansawan ◽

Nawee Kungwan ◽

Siriporn Jungsuttiwong

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of ◽

Atomic Chlorine

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Kinetics of the hydrogen abstraction CHO + Alkane → HCHO + Alkyl reaction class: an application of the reaction class transition state theory

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0311-9 ◽

2007 ◽

Vol 120 (1-3) ◽

pp. 107-118 ◽

Cited By ~ 9

Author(s):

Lam K. Huynh ◽

Thanh N. Truong

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of

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Kinetics of the hydrogen abstraction alkane + O2 → alkyl + HO2 reaction class: an application of the reaction class transition state theory

Structural Chemistry ◽

10.1007/s11224-019-01459-x ◽

2019 ◽

Vol 31 (2) ◽

pp. 731-746

Author(s):

Maciej Baradyn ◽

Artur Ratkiewicz

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of

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Kinetics of hydrogen abstraction O(3P)+alkane→OH+alkyl reaction class: An application of the reaction class transition state theory

Combustion and Flame ◽

10.1016/j.combustflame.2007.08.006 ◽

2008 ◽

Vol 152 (1-2) ◽

pp. 177-185 ◽

Cited By ~ 15

Author(s):

Lam K. Huynh ◽

Shaowen Zhang ◽

Thanh N. Truong

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of

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An application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of hydrogen with methyl esters at the methoxy group

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.11.009 ◽

2014 ◽

Vol 1027 ◽

pp. 103-111 ◽

Cited By ~ 15

Author(s):

Quan-De Wang ◽

Xing-Jian Wang ◽

Guo-Jun Kang

Keyword(s):

Transition State ◽

Methoxy Group ◽

Transition State Theory ◽

Methyl Esters ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of

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Kinetics of the hydrogen abstraction R−OH + H → R• −OH + H2 reaction class: An application of the reaction class transition state theory

International Journal of Chemical Kinetics ◽

10.1002/kin.20531 ◽

2010 ◽

Vol 43 (2) ◽

pp. 78-98 ◽

Cited By ~ 16

Author(s):

Artur Ratkiewicz ◽

Justyna Bieniewska ◽

Thanh N. Truong

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of

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Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

Physical Chemistry Chemical Physics ◽

10.1039/c2cp23692c ◽

2012 ◽

Vol 14 (12) ◽

pp. 4204 ◽

Cited By ~ 25

Author(s):

Xuefei Xu ◽

Ewa Papajak ◽

Jingjing Zheng ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Hydrogen Shift ◽

Kinetics Of ◽

Variational Transition State

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Kinetics of Hydrogen Abstraction Reaction Class H + H−C(sp3): First-Principles Predictions Using the Reaction Class Transition State Theory

The Journal of Physical Chemistry A ◽

10.1021/jp021265y ◽

2003 ◽

Vol 107 (8) ◽

pp. 1138-1147 ◽

Cited By ~ 46

Author(s):

Shaowen Zhang ◽

Thanh N. Truong

Keyword(s):

Transition State ◽

First Principles ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Abstraction Reaction ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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The H + C2H2(+M) ⇄ C2H3(+M) and H + C2H2(+M) ⇄ C2H5(+M) reactions: Electronic structure, variational transition-state theory, and solutions to a two-dimensional master equation

Physical Chemistry Chemical Physics ◽

10.1039/b313645k ◽

2004 ◽

Vol 6 (6) ◽

pp. 1192-1202 ◽

Cited By ~ 92

Author(s):

James A. Miller ◽

Stephen J. Klippenstein

Keyword(s):

Electronic Structure ◽

Transition State ◽

Master Equation ◽

Transition State Theory ◽

State Theory ◽

Two Dimensional ◽

Variational Transition State Theory ◽

Variational Transition State

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