Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 inn-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Multidimensional Tunneling

Kinetics Of ◽

Multidimensional Tunneling

Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity

The Journal of Physical Chemistry A ◽

10.1021/jp307504p ◽

2012 ◽

Vol 116 (43) ◽

pp. 10480-10487 ◽

Cited By ~ 17

Author(s):

Xuefei Xu ◽

Tao Yu ◽

Ewa Papajak ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Hydroperoxyl Radical ◽

Kinetics Of ◽

Variational Transition State

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

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 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 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 ◽

Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b10600 ◽

2017 ◽

Vol 121 (8) ◽

pp. 1693-1707 ◽

Cited By ~ 8

Author(s):

Rubén Meana-Pañeda ◽

Xuefei Xu ◽

He Ma ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Direct Dynamics ◽

Multidimensional Tunneling ◽

Variational Transition State ◽

Oxygen Atoms

Test of variational transition state theory and the least‐action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state

The Journal of Chemical Physics ◽

10.1063/1.449318 ◽

1985 ◽

Vol 83 (5) ◽

pp. 2252-2258 ◽

Cited By ~ 63

Author(s):

Bruce C. Garrett ◽

Najib Abusalbi ◽

Donald J. Kouri ◽

Donald G. Truhlar

Keyword(s):

Excited State ◽

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Least Action ◽

Multidimensional Tunneling ◽

Variational Transition State

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 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 ◽

Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions

International Journal of Quantum Chemistry ◽

10.1002/qua.20205 ◽

2004 ◽

Vol 100 (6) ◽

pp. 1136-1152 ◽

Cited By ~ 89

Author(s):

Donald G. Truhlar ◽

Jiali Gao ◽

Mireia Garcia-Viloca ◽

Cristobal Alhambra ◽

Jose Corchado ◽

...

Keyword(s):

Transition State ◽

Enzyme Kinetics ◽

Condensed Phase ◽

Transition State Theory ◽

State Theory ◽

Condensed Phase Reactions ◽

Multidimensional Tunneling ◽

Variational Transition State