Rate coefficients for the reaction of OH with CF3CH2CH3 (HFC-263fb) between 200 and 400 K: Ab initio, DFT, and transition state theory calculations

Journal of Computational Chemistry ◽

10.1002/jcc.21336 ◽

2009 ◽

pp. NA-NA ◽

Cited By ~ 2

Author(s):

Mohamad Akbar Ali ◽

B. Rajakumar

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Ab Initio Dft

Ab initio, DFT and transition state theory calculations on 1,2-HF, HCI and CIF elimination reactions from CH2F–CH2Cl

Physical Chemistry Chemical Physics ◽

10.1039/b306833a ◽

2003 ◽

Vol 5 (18) ◽

pp. 3897-3904 ◽

Cited By ~ 19

Author(s):

B. Rajakumar ◽

E. Arunan

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Elimination Reactions ◽

Ab Initio Dft

Thermal Rate Coefficients via Variational Transition State Theory for the Unimolecular Decomposition/Isomerization of 1-Pentyl Radical: Ab Initio and Direct Dynamics Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp034843z ◽

2003 ◽

Vol 107 (41) ◽

pp. 8607-8617 ◽

Cited By ~ 27

Author(s):

Luminita C. Jitariu ◽

Lee D. Jones ◽

Struan H. Robertson ◽

Michael J. Pilling ◽

Ian H. Hillier

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Unimolecular Decomposition ◽

Variational Transition State Theory ◽

Direct Dynamics ◽

Variational Transition State

Rate Coefficients of the Cl + CH3C(O)OCH3→ HCl + CH3C(O)OCH2Reaction at Different Temperatures Calculated by Transition-State Theory with ab Initio and Density Functional Theory Reaction Paths

The Journal of Physical Chemistry A ◽

10.1021/jp5000864 ◽

2014 ◽

Vol 118 (11) ◽

pp. 2040-2055 ◽

Cited By ~ 15

Author(s):

Ronald Chow ◽

Maggie Ng ◽

Daniel K. W. Mok ◽

Edmond P. F. Lee ◽

John M. Dyke

Keyword(s):

Density Functional Theory ◽

Transition State ◽

Ab Initio ◽

Density Functional ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Reaction Paths ◽

Functional Theory ◽

Different Temperatures

Ab Initio, Transition State Theory, and Kinetic Modeling Study of the HO2-Assisted Keto–Enol Tautomerism Propen-2-ol + HO2 ⇔ Acetone + HO2 under Combustion, Atmospheric, and Interstellar Conditions

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b10369 ◽

2018 ◽

Vol 122 (51) ◽

pp. 9792-9805 ◽

Cited By ~ 9

Author(s):

M. Monge-Palacios ◽

E. Grajales-González ◽

S. Mani Sarathy

Keyword(s):

Transition State ◽

Ab Initio ◽

Kinetic Modeling ◽

Transition State Theory ◽

State Theory ◽

Modeling Study

Recombination of methyl radicals: ab initio potential and transition-state theory calculations

The Journal of Physical Chemistry ◽

10.1021/j100349a018 ◽

1989 ◽

Vol 93 (12) ◽

pp. 4772-4779 ◽

Cited By ~ 22

Author(s):

Katherine Valenta Darvesh ◽

Russell J. Boyd ◽

Philip D. Pacey

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Methyl Radicals

ChemInform Abstract: The Use of Transition-State Theory to Extrapolate Rate Coefficients for Reactions of O Atoms with Alkanes.

Chemischer Informationsdienst ◽

10.1002/chin.198638116 ◽

1986 ◽

Vol 17 (38) ◽

Author(s):

N. COHEN ◽

K. R. WESTBERG

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients

Ab Initio/Transition-State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part I: Potential Energy Surfaces, Thermochemistry, and High-Pressure Limiting Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b06628 ◽

2019 ◽

Vol 123 (42) ◽

pp. 9019-9052 ◽

Cited By ~ 8

Author(s):

Yanjin Sun ◽

Chong-Wen Zhou ◽

Kieran P. Somers ◽

Henry J. Curran

Keyword(s):

High Pressure ◽

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Energy Surfaces

The use of transition-state theory to extrapolate rate coefficients for reactions of H atoms with alkanes

International Journal of Chemical Kinetics ◽

10.1002/kin.550230804 ◽

1991 ◽

Vol 23 (8) ◽

pp. 683-700 ◽

Cited By ~ 32

Author(s):

N. Cohen

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients

Are reaction rate coefficients additive? Revised transition state theory calculations for OH + alkane reactions

International Journal of Chemical Kinetics ◽

10.1002/kin.550230506 ◽

1991 ◽

Vol 23 (5) ◽

pp. 397-417 ◽

Cited By ~ 78

Author(s):

N. Cohen

Keyword(s):

Transition State ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Rate Coefficients

Comparison of variational transition state theory and quantum sudden calculations of three‐dimensional rate coefficients for the reactions D(H)+BrH → DBr(HBr)+H

The Journal of Chemical Physics ◽

10.1063/1.444829 ◽

1983 ◽

Vol 78 (2) ◽

pp. 777-782 ◽

Cited By ~ 27

Author(s):

D. C. Clary ◽

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Three Dimensional ◽

State Theory ◽

Rate Coefficients ◽

Variational Transition State Theory ◽

Variational Transition State