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Title: Variational transition state theory: theoretical framework and recent developments

Abstract

This article reviews the fundamentals of variational transition state theory (VTST), its recent theoretical development, and some modern applications.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry; Chemical Theory Center, and Minnesota Supercomputing Institute; University of Minnesota; Minneapolis; USA
Publication Date:
Research Org.:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1539899
DOE Contract Number:  
SC0015997
Resource Type:
Journal Article
Journal Name:
Chemical Society Reviews
Additional Journal Information:
Journal Volume: 46; Journal Issue: 24; Journal ID: ISSN 0306-0012
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry

Citation Formats

Bao, Junwei Lucas, and Truhlar, Donald G. Variational transition state theory: theoretical framework and recent developments. United States: N. p., 2017. Web. doi:10.1039/c7cs00602k.
Bao, Junwei Lucas, & Truhlar, Donald G. Variational transition state theory: theoretical framework and recent developments. United States. doi:10.1039/c7cs00602k.
Bao, Junwei Lucas, and Truhlar, Donald G. Sun . "Variational transition state theory: theoretical framework and recent developments". United States. doi:10.1039/c7cs00602k.
@article{osti_1539899,
title = {Variational transition state theory: theoretical framework and recent developments},
author = {Bao, Junwei Lucas and Truhlar, Donald G.},
abstractNote = {This article reviews the fundamentals of variational transition state theory (VTST), its recent theoretical development, and some modern applications.},
doi = {10.1039/c7cs00602k},
journal = {Chemical Society Reviews},
issn = {0306-0012},
number = 24,
volume = 46,
place = {United States},
year = {2017},
month = {1}
}

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The Importance of Ensemble Averaging in Enzyme Kinetics
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The Incorporation of Quantum Effects in Enzyme Kinetics Modeling
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Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force
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Reaction-Path Energetics and Kinetics of the Hydride Transfer Reaction Catalyzed by Dihydrofolate Reductase
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Tunneling in enzymatic and nonenzymatic hydrogen transfer reactions
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Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics:  The Quest for an Accurate CH 5 Potential Energy Surface
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Rate constant calculations of the GeH 4 + OH/OD → GeH 3 + H 2 O/HOD reactions using an ab initio based full-dimensional potential energy surface
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New Analytical Potential Energy Surface for the F( 2 P) + CH 4 Hydrogen Abstraction Reaction:  Kinetics and Dynamics
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Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO 2 reactions
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Prediction of Experimentally Unavailable Product Branching Ratios for Biofuel Combustion: The Role of Anharmonicity in the Reaction of Isobutanol with OH
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Importance of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling in Transition State Theory with Semiclassical Tunneling. A Test Case:  The H 2 + Cl Hydrogen Abstraction Reaction
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Including Anharmonicity in the Calculation of Rate Constants. 1. The HCN/HNC Isomerization Reaction
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Thermal decomposition of ethanol. II. A computational study of the kinetics and mechanism for the H+C2H5OH reaction
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Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 2. Accurate Thermal Rate Constants
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Kinetics of the Hydrogen Atom Abstraction Reactions from 1-Butanol by Hydroxyl Radical: Theory Matches Experiment and More
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Kinetics of the Hydrogen Abstraction Reaction From 2-Butanol by OH Radical
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Improved canonical and microcanonical variational transition state theory calculations for a polyatomic reaction: OH+H 2 →H 2 O+H
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Mechanism and Kinetics of the Atmospheric Oxidative Degradation of Dimethylphenol Isomers Initiated by OH Radical
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Theoretical investigations on the kinetics of p-cymene+OH reaction
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Theoretical Studies of the Reaction of Hydroxyl Radical with Methyl Acetate
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Theoretical Study on the Reactions of (CF 3 ) 2 CFOCH 3 + OH/Cl and Reaction of (CF 3 ) 2 CFOCHO with Cl Atom
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Theoretical Investigations on the Kinetics of H-Abstraction Reactions from CF 3 CH(OH)CF 3 by OH Radicals
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Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom
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Thermal Rate Constants for the O( 3 P) + HBr and O( 3 P) + DBr Reactions: Transition-State Theory and Quantum Mechanical Calculations
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New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides
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Direct ab initio study of the C6H6+ CH3/C2H5= C6H5+ CH4/C2H6 reactions
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The Kinetics of Addition and Fragmentation in Reversible Addition Fragmentation Chain Transfer Polymerization:  An ab Initio Study
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Calculations Predict Rapid Tunneling by Carbon from the Vibrational Ground State in the Ring Opening of Cyclopropylcarbinyl Radical at Cryogenic Temperatures
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Mechanism and kinetic study on the degradation of unsaturated esters initiated by OH radical
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Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 3. Reaction Rate Constant Calculations
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Direct Dynamics Study of Hydrogen-Transfer Isomerization of 1-Pentyl and 1-Hexyl Radicals
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Computational Studies of the Isomerization and Hydration Reactions of Acetaldehyde Oxide and Methyl Vinyl Carbonyl Oxide
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Computational Studies of Intramolecular Hydrogen Atom Transfers in the β-Hydroxyethylperoxy and β-Hydroxyethoxy Radicals
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Hydrogen transfer between dimethyl ether and the methoxy radical: Understanding and kinetic modeling with anharmonic torsions
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Variational Effect and Anharmonic Torsion on Kinetic Modeling for Initiation Reaction of Dimethyl Ether Combustion
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A computational study on the kinetics of unimolecular reactions of ethoxyethylperoxy radicals employing CTST and VTST
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A Two Transition State Model for Radical−Molecule Reactions:  A Case Study of the Addition of OH to C 2 H 4
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Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with Water
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An Experimental Study of the Kinetics of OH/OD( v = 1,2,3) + SO 2 : The Limiting High-Pressure Rate Coefficients as a Function of Temperature
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An Experimental and Master Equation Study of the Kinetics of OH/OD + SO 2 : The Limiting High-Pressure Rate Coefficients
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HSO 2 + Formation from Ion-Molecule Reactions of SO 2 ⋅+ with Water and Methane: Two Fast Reactions with Reverse Temperature-Dependent Kinetic Trend
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Theoretical Study on the Gas Phase Reaction of Sulfuric Acid with Hydroxyl Radical in the Presence of Water
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Theoretical Studies on Reactions of OH with H 2 SO 4 NH 3 Complex and NH 2 with H 2 SO 4 in the Presence of Water
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Explanation of the Unusual Temperature Dependence of the Atmospherically Important OH + H 2 S → H 2 O + HS Reaction and Prediction of the Rate Constant at Combustion Temperatures
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Theoretical Study of the Reaction Mechanism and Kinetics of HO 2 with XCHO (X = F, Cl) : REACTION MECHANISM AND KINETICS OF HO
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Theoretical Studies on Gas-Phase Reactions of Sulfuric Acid Catalyzed Hydrolysis of Formaldehyde and Formaldehyde with Sulfuric Acid and H 2 SO 4 ···H 2 O Complex
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Nitric acid catalyzed hydrolysis of SO3 in the formation of sulfuric acid: A theoretical study
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Formic Acid Catalyzed Gas-Phase Reaction of H2O with SO3 and the Reverse Reaction: A Theoretical Study
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Computational Study of the Thermochemistry of N 2 O 5 and the Kinetics of the Reaction N 2 O 5 + H 2 O → 2 HNO 3
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Role of Proton Tunneling and Metal-Free Organocatalysis in the Decomposition of Methanediol: A Theoretical Study
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Entropic Effects on the Free Energies of Clusters in Silane Plasmas
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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
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Ab Initio Investigation of the Abstraction Reactions by H and D from Tetramethylsilane and Its Deuterated Substitutions
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Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes
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Theoretical study on anomalous kinetic isotope effects in H/Mu addition to pyrazine: Effects of water microsolvation in solution kinetics
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Chloroform as a Hydrogen Atom Donor in Barton Reductive Decarboxylation Reactions
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Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants
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The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
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QM/MM Studies Show Substantial Tunneling for the Hydrogen-Transfer Reaction in Methylamine Dehydrogenase
journal, September 2001

  • Faulder, Paul F.; Tresadern, Gary; Chohan, Kamaldeep K.
  • Journal of the American Chemical Society, Vol. 123, Issue 35
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Quantum mechanical tunneling in methylamine dehydrogenase
journal, October 2001


Protein Flexibility Correlates with Degree of Hydrogen Tunneling in Thermophilic and Mesophilic Alcohol Dehydrogenases
journal, November 2000

  • Kohen, Amnon; Klinman, Judith P.
  • Journal of the American Chemical Society, Vol. 122, Issue 43
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Combined QM/MM Study of the Mechanism and Kinetic Isotope Effect of the Nucleophilic Substitution Reaction in Haloalkane Dehalogenase
journal, February 2003

  • Devi-Kesavan, Lakshmi S.; Gao, Jiali
  • Journal of the American Chemical Society, Vol. 125, Issue 6
  • DOI: 10.1021/ja026955u

Small Temperature Dependence of the Kinetic Isotope Effect for the Hydride Transfer Reaction Catalyzed by Escherichia c oli Dihydrofolate Reductase
journal, May 2005

  • Pu, Jingzhi; Ma, Shuhua; Gao, Jiali
  • The Journal of Physical Chemistry B, Vol. 109, Issue 18
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Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis:  Synchronous Motion of Mg 2+ and H - in Xylose Isomerase
journal, June 2002

  • Garcia-Viloca, Mireia; Alhambra, Cristóbal; Truhlar, Donald G.
  • Journal of the American Chemical Society, Vol. 124, Issue 25
  • DOI: 10.1021/ja026383d

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects
journal, January 2002

  • Garcia-Viloca, Mireia; Alhambra, Cristóbal; Truhlar, Donald G.
  • Journal of Computational Chemistry, Vol. 24, Issue 2
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Free Energy Surface, Reaction Paths, and Kinetic Isotope Effect of Short-Chain Acyl-CoA Dehydrogenase
journal, September 2003

  • Poulsen, Tina D.; Garcia-Viloca, Mireia; Gao, Jiali
  • The Journal of Physical Chemistry B, Vol. 107, Issue 35
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On the Nature of the Transition State in Catechol O -Methyltransferase. A Complementary Study Based on Molecular Dynamics and Potential Energy Surface Explorations
journal, August 2005

  • Roca, Maite; Andrés, Juan; Moliner, Vicent
  • Journal of the American Chemical Society, Vol. 127, Issue 30
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Computer Simulation of Primary Kinetic Isotope Effects in the Proposed Rate-limiting Step of the Glyoxalase I Catalyzed Reaction
journal, May 2000

  • Feierberg, Isabella; Luzhkov, Victor; Åqvist, Johan
  • Journal of Biological Chemistry, Vol. 275, Issue 30
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Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase
journal, June 2007

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  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 26
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Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV-1 Protease
journal, December 2016

  • Krzemińska, Agnieszka; Moliner, Vicent; Świderek, Katarzyna
  • Journal of the American Chemical Society, Vol. 138, Issue 50
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Critical Role of Substrate Conformational Change in the Proton Transfer Process Catalyzed by 4-Oxalocrotonate Tautomerase
journal, February 2009

  • Ruiz-Pernía, J. Javier; Garcia-Viloca, Mireia; Bhattacharyya, Sudeep
  • Journal of the American Chemical Society, Vol. 131, Issue 7
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Mechanisms and Free Energies of Enzymatic Reactions
journal, August 2006

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  • Chemical Reviews, Vol. 106, Issue 8
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Computational studies of enzyme mechanism: linking theory with experiment in the analysis of enzymic H-tunnelling
journal, January 2006

  • Sutcliffe, Michael J.; Scrutton, Nigel S.
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 39
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Enzyme Dynamics and Tunneling Enhanced by Compression in the Hydrogen Abstraction Catalyzed by Soybean Lipoxygenase-1
journal, December 2006

  • Tejero, Ismael; Garcia-Viloca, Mireia; González-Lafont, Àngels
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A Theoretical Analysis of Rate Constants and Kinetic Isotope Effects Corresponding to Different Reactant Valleys in Lactate Dehydrogenase
journal, December 2006

  • Ferrer, Silvia; Tuñón, Iñaki; Martí, Sergio
  • Journal of the American Chemical Society, Vol. 128, Issue 51
  • DOI: 10.1021/ja0653977

Temperature Dependence of the Kinetic Isotope Effects in Thymidylate Synthase. A Theoretical Study
journal, May 2011

  • Kanaan, Natalia; Ferrer, Silvia; Martí, Sergio
  • Journal of the American Chemical Society, Vol. 133, Issue 17
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Tunneling in Green Tea:  Understanding the Antioxidant Activity of Catechol-Containing Compounds. A Variational Transition-State Theory Study
journal, May 2007

  • Tejero, Ismael; González-García, Núria; González-Lafont, Àngels
  • Journal of the American Chemical Society, Vol. 129, Issue 18
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Is There a Covalent Intermediate in the Viral Neuraminidase Reaction? A Hybrid Potential Free-Energy Study
journal, October 1999

  • Thomas, Aline; Jourand, David; Bret, Celine
  • Journal of the American Chemical Society, Vol. 121, Issue 41
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Origin of anomalous kinetic parameters in carbene 1,2-shifts by direct dynamics
journal, November 1993

  • Storer, Joey W.; Houk, K. N.
  • Journal of the American Chemical Society, Vol. 115, Issue 22
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