Hydride shift in substituted phenyl glyoxals: Interpretation of experimental rate data using electronic structure and variational transition state theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/b102330f ◽

2001 ◽

Vol 3 (18) ◽

pp. 3967-3972 ◽

Author(s):

Gary Tresadern ◽

Julie Willis ◽

Ian H. Hillier ◽

C. Ian F. Watt

Keyword(s):

Electronic Structure ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Rate Data ◽

Variational Transition State Theory ◽

Experimental Rate ◽

Hydride Shift ◽

Variational Transition State

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The H + C2H2(+M) ⇄ C2H3(+M) and H + C2H2(+M) ⇄ C2H5(+M) reactions: Electronic structure, variational transition-state theory, and solutions to a two-dimensional master equation

Physical Chemistry Chemical Physics ◽

10.1039/b313645k ◽

2004 ◽

Vol 6 (6) ◽

pp. 1192-1202 ◽

Author(s):

James A. Miller ◽

Stephen J. Klippenstein

Keyword(s):

Electronic Structure ◽

Transition State ◽

Master Equation ◽

Transition State Theory ◽

State Theory ◽

Two Dimensional ◽

Variational Transition State Theory ◽

Variational Transition State

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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 ◽

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

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Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9949001715 ◽

1994 ◽

Vol 90 (12) ◽

pp. 1715 ◽

Author(s):

Wei-Ping Hu ◽

Yi-Ping Liu ◽

Donald G. Truhlar

Keyword(s):

Electronic Structure ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Organic Reactions ◽

Electronic Structure Theory ◽

Structure Theory ◽

Variational Transition State Theory ◽

New Approach ◽

Variational Transition State

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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 ◽

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

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Variational transition state theory for activated rate processes

The Journal of Chemical Physics ◽

10.1063/1.459175 ◽

1990 ◽

Vol 93 (2) ◽

pp. 1116-1124 ◽

Author(s):

Eli Pollak

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Rate Processes ◽

Variational Transition State

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

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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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 ◽

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

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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 ◽

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

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Thermal rate constant for hydrogen atom + methyl radical .fwdarw. methane recombination. 3. Comparison of experiment and canonical variational transition state theory

Journal of the American Chemical Society ◽

10.1021/ja00244a010 ◽

1987 ◽

Vol 109 (10) ◽

pp. 2916-2922 ◽

Author(s):

William L. Hase ◽

Sandra L. Mondro ◽

Ronald J. Duchovic ◽

David M. Hirst

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Methyl Radical ◽

Variational Transition State Theory ◽

Thermal Rate Constant ◽

Variational Transition State

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Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion–silane and silylene anion–silane polymerization reactions

Physical Chemistry Chemical Physics ◽

10.1039/c5cp01979f ◽

2015 ◽

Vol 17 (24) ◽

pp. 15928-15935 ◽

Author(s):

Junwei Lucas Bao ◽

Prasenjit Seal ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Reaction Mechanisms ◽

Transition State Theory ◽

Plasma Chemistry ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

The aim of the present work is to understand the detailed reaction mechanisms in the growth of nanodusty particles, which is critical in plasma chemistry, physics and engineering.

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