Particle-Velocity Dependent Rate Constants from Transition-State Theory

An ab Initio/Transition State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part II: Pressure Dependent Rate Constants and Implications for Combustion Modeling

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c02244 ◽

2020 ◽

Vol 124 (23) ◽

pp. 4605-4631 ◽

Cited By ~ 2

Author(s):

Yanjin Sun ◽

Chong-Wen Zhou ◽

Kieran P. Somers ◽

Henry J. Curran

Keyword(s):

Transition State ◽

Ab Initio ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Combustion Modeling ◽

Dependent Rate

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Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00816j ◽

2016 ◽

Vol 18 (15) ◽

pp. 10097-10108 ◽

Cited By ~ 16

Author(s):

Junwei Lucas Bao ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Density Functionals ◽

Variational Transition State Theory ◽

Dependent Rate ◽

Nanodusty Plasmas ◽

Specific Quantum ◽

Variational Transition State

Pressure-dependent rate constants for nucleation in nanodusty plasmas are calculated by variational transition state theory with system-specific quantum RRK theory.

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Simplified Protocol for the Calculation of Multiconformer Transition State Theory Rate Constants Applied to Tropospheric OH-Initiated Oxidation Reactions

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c00683 ◽

2021 ◽

Author(s):

Luís P. Viegas

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Oxidation Reactions

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ChemInform Abstract: Variational Transition State Theory Methods for Calculating Reaction Rate Constants in Gas and Condensed Phases

ChemInform ◽

10.1002/chin.200021292 ◽

2010 ◽

Vol 31 (21) ◽

pp. no-no

Author(s):

Bruce C. Garrett

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Condensed Phases ◽

Variational Transition State Theory ◽

Reaction Rate Constants ◽

Variational Transition State

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Rate constants for the reactions CN(ν=0), CN(ν=1)+H2, D2→HCN, DCN+H, D between 295 and 768 K, and comparisons with transition state theory calculations

Chemical Physics Letters ◽

10.1016/0009-2614(88)80384-1 ◽

1988 ◽

Vol 149 (5-6) ◽

pp. 565-571 ◽

Cited By ~ 47

Author(s):

Ian R. Sims ◽

Ian W.M. Smith

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory

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Composition of trajectory calculations, transition state theory, quantum mechanical reaction probabilities, and rate constants for the collinear reaction atomic H + Cl2→HCl + Cl

Journal of the American Chemical Society ◽

10.1021/ja00438a001 ◽

1976 ◽

Vol 98 (22) ◽

pp. 6771-6783 ◽

Cited By ~ 28

Author(s):

Donald G. Truhlar ◽

Jean A. Merrick ◽

James W. Duff

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Quantum Mechanical ◽

Trajectory Calculations

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Variational transition state theory rate constants and H/D kinetic isotope effects for CH 3 + CH 3 OCOH reactions

Journal of Computational Chemistry ◽

10.1002/jcc.26092 ◽

2019 ◽

Vol 41 (3) ◽

pp. 231-239 ◽

Cited By ~ 1

Author(s):

Edson F. V. Carvalho ◽

Guilherme D. Vicentini ◽

Tiago Vinicius Alves ◽

Orlando Roberto‐Neto

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Variational Transition State

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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

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Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension

The Journal of Chemical Physics ◽

10.1063/1.4954840 ◽

2016 ◽

Vol 144 (24) ◽

pp. 244116 ◽

Cited By ~ 21

Author(s):

Samuel M. Greene ◽

Xiao Shan ◽

David C. Clary

Keyword(s):

Transition State ◽

Chemical Reactions ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

One Dimension

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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 ◽

Variational Transition State Theory ◽

Direct Dynamics ◽

Multidimensional Tunneling ◽

Variational Transition State ◽

Oxygen Atoms

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