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

Xuefei Xu; Ewa Papajak; Jingjing Zheng; Donald G. Truhlar

doi:10.1039/c2cp23692c

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

Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

Chemical Science ◽

10.1039/c1sc00225b ◽

2011 ◽

Vol 2 (11) ◽

pp. 2199 ◽

Cited By ~ 95

Author(s):

Tao Yu ◽

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

Kinetics of the reaction of the heaviest hydrogen atom with H2, the4Heμ + H2→4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

The Journal of Chemical Physics ◽

10.1063/1.3657440 ◽

2011 ◽

Vol 135 (18) ◽

pp. 184310 ◽

Cited By ~ 32

Author(s):

Donald G. Fleming ◽

Donald J. Arseneau ◽

Oleksandr Sukhorukov ◽

Jess H. Brewer ◽

Steven L. Mielke ◽

...

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Kinetics Of ◽

Variational Transition State

Mechanism and kinetics of the n-propyl bromide and OH reaction using integrated ab initio methods and variational transition-state theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.04.019 ◽

2004 ◽

Vol 679 (3) ◽

pp. 207-224 ◽

Cited By ~ 5

Author(s):

C. Rangel ◽

M. Navarrete ◽

J.C. Corchado ◽

J. Espinosa-Garcı́a

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Ab Initio Methods ◽

Variational Transition State Theory ◽

Mechanism And Kinetics ◽

Kinetics Of ◽

Variational Transition State

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 ◽

Variational Transition State Theory ◽

Kinetics Of ◽

Variational Transition State

Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical

The Journal of Physical Chemistry A ◽

10.1021/jp209146b ◽

2011 ◽

Vol 116 (1) ◽

pp. 297-308 ◽

Cited By ~ 52

Author(s):

Tao Yu ◽

Jingjing Zheng ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Hydrogen Shift ◽

Variational Transition State

Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H Atom Association with Different Sites on the Diamond {111} Surface†

The Journal of Physical Chemistry A ◽

10.1021/jp003826w ◽

2001 ◽

Vol 105 (11) ◽

pp. 2453-2457 ◽

Cited By ~ 1

Author(s):

Kihyung Song ◽

William L. Hase

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

Variational transition state theory for activated rate processes

The Journal of Chemical Physics ◽

10.1063/1.459175 ◽

1990 ◽

Vol 93 (2) ◽

pp. 1116-1124 ◽

Cited By ~ 63

Author(s):

Eli Pollak

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Rate Processes ◽

Variational Transition State

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

Classical Variational Transition State Theory Study of Hydrogen Atom Diffusion Dynamics in Imperfect Xenon Matrices

The Journal of Physical Chemistry A ◽

10.1021/jp962215u ◽

1997 ◽

Vol 101 (3) ◽

pp. 235-242 ◽

Cited By ~ 6

Author(s):

Ran Pan ◽

Lionel M. Raff

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Atom Diffusion ◽

Diffusion Dynamics ◽

Variational Transition State

Variational transition state theory calculation of proton transfer dynamics in (H3CH...CH3)-

The Journal of Physical Chemistry ◽

10.1021/j100111a010 ◽

1993 ◽

Vol 97 (9) ◽

pp. 1765-1769 ◽

Cited By ~ 17

Author(s):

Alan D. Isaacson ◽

Lan Wang ◽

Steve Scheiner

Keyword(s):

Proton Transfer ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Theory Calculation ◽

Variational Transition State