Beyond transition state theory: Rigorous quantum approaches for determining chemical reaction rates

Beyond transition-state theory: a rigorous quantum theory of chemical reaction rates

Accounts of Chemical Research ◽

10.1021/ar00028a007 ◽

1993 ◽

Vol 26 (4) ◽

pp. 174-181 ◽

Cited By ~ 132

Author(s):

William H. Miller

Keyword(s):

Quantum Theory ◽

Transition State ◽

Chemical Reaction ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Chemical Reaction Rates

Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions

Faraday Discussions ◽

10.1039/c2fd20012k ◽

2012 ◽

Vol 157 ◽

pp. 59 ◽

Cited By ~ 86

Author(s):

Jingjing Zheng ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Chemical Reaction ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Oh Reactions ◽

Chemical Reaction Rates ◽

Variational Transition State

Effect of nonequilibrium solvation on chemical reaction rates. Variational transition-state-theory studies of the microsolvated reaction Cl-(H2O)n + CH3Cl

Journal of the American Chemical Society ◽

10.1021/ja00165a014 ◽

1990 ◽

Vol 112 (9) ◽

pp. 3347-3361 ◽

Cited By ~ 78

Author(s):

Susan C. Tucker ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Chemical Reaction ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Nonequilibrium Solvation ◽

Chemical Reaction Rates ◽

Variational Transition State

POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates

Computer Physics Communications ◽

10.1016/0010-4655(87)90069-5 ◽

1987 ◽

Vol 47 (1) ◽

pp. 91-102 ◽

Cited By ~ 49

Author(s):

Alan D. Isaacson ◽

Donald G. Truhlar ◽

Sachchida N. Rai ◽

Rozeanne Steckler ◽

Gene C. Hancock ◽

...

Keyword(s):

Transition State ◽

Computer Program ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Semiclassical Tunneling ◽

General Computer Program ◽

General Computer ◽

Chemical Reaction Rates

Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.461221 ◽

1991 ◽

Vol 95 (12) ◽

pp. 8875-8894 ◽

Cited By ~ 197

Author(s):

Angels Gonzalez‐Lafont ◽

Thanh N. Truong ◽

Donald G. Truhlar

Keyword(s):

Electronic Structure ◽

Transition State ◽

Transition State Theory ◽

Electronic Structure Calculations ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Structure Calculations ◽

Chemical Reaction Rates ◽

Variational Transition State

Generalized transition state theory and least-action tunneling calculations for the reaction rates of atomic hydrogen(deuterium) + molecular hydrogen(n = 1) .fwdarw. molecular hydrogen(hydrogen deuteride) + atomic hydrogen

The Journal of Physical Chemistry ◽

10.1021/j100257a014 ◽

1985 ◽

Vol 89 (11) ◽

pp. 2204-2208 ◽

Cited By ~ 30

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Atomic Hydrogen ◽

Molecular Hydrogen ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Hydrogen Deuteride ◽

Least Action ◽

Hydrogen Deuterium

A Brand New Reactive Potential RPMD Based on Transition State Theory Developed for Molecular Dynamics on Chemical Reaction

International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004) ◽

10.1201/9780429081385-145 ◽

2019 ◽

pp. 589-591

Author(s):

Kailiang Yin ◽

Duanjun Xu ◽

Chenglung Chen

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Chemical Reaction ◽

Transition State Theory ◽

State Theory ◽

Reactive Potential

Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates

The Journal of Physical Chemistry A ◽

10.1021/jp014204t ◽

2002 ◽

Vol 106 (19) ◽

pp. 4957-4960 ◽

Cited By ~ 16

Author(s):

Antonio Fernández-Ramos ◽

Donald G. Truhlar ◽

José C. Corchado ◽

Joaquín Espinosa-García

Keyword(s):

Transition State ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Large Curvature ◽

Transmission Coefficients ◽

Variational Transition State

Reaction rates of BrH+Cl→Br+HCl using semiclassical transition state theory

Chemical Physics Letters ◽

10.1016/0009-2614(94)00475-7 ◽

1994 ◽

Vol 223 (5-6) ◽

pp. 459-464 ◽

Cited By ~ 7

Author(s):

Michael J. Cohen ◽

Andrew Willetts ◽

Nicholas C. Handy

Keyword(s):

Transition State ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory

Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime

Journal of Computational Chemistry ◽

10.1002/jcc.24529 ◽

2016 ◽

Vol 38 (3) ◽

pp. 178-188 ◽

Cited By ~ 24

Author(s):

Valter H. Carvalho-Silva ◽

Vincenzo Aquilanti ◽

Heibbe C. B. de Oliveira ◽

Kleber C. Mundim

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Transfer ◽

Transfer Reaction ◽

Reaction Rates ◽

State Theory ◽

Arrhenius Behavior ◽

Hydrogen Transfer Reaction