Dynamical bottlenecks and semiclassical tunneling paths for chemical reactions
J. Chim. Phys., 84 (1987) 365-369
Published online: 2017-06-13
Articles citing this article
The Citing articles tool gives a list of articles citing the current article.
The citing articles come from EDP Sciences database, as well as other publishers participating in CrossRef Cited-by Linking Program. You can set up your personal account to receive an email alert each time this article is cited by a new article (see the menu on the right-hand side of the abstract page).
Cited article:
This article has been cited by the following article(s):
Theoretical characterization of the kinetics of the multiphase ozonolysis of an aqueous maleic acid droplet
Rawan AbouHaidar, Denis Duflot and Céline ToubinAerosol Science and Technology 58 (4) 337 (2024)
https://doi.org/10.1080/02786826.2023.2286341
Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH3C(O)CH2C·(OH)CH3 radical
Kanika Guleria and Ranga SubramanianTheoretical Chemistry Accounts 141 (12) (2022)
https://doi.org/10.1007/s00214-022-02938-x
SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction
Kento Kosugi, Hiroshi Nakano and Hirofumi SatoJournal of Chemical Theory and Computation 15 (9) 4965 (2019)
https://doi.org/10.1021/acs.jctc.9b00355
Reaction pathway and H/D kinetic isotope effects of the triple proton transfer in a 7‐hydroxyquinoline‐methanol complex in the ground state: A computational approach
Yukie MoriJournal of Physical Organic Chemistry 31 (1) (2018)
https://doi.org/10.1002/poc.3747
A Critical Test of the “Tunneling and Coupled Motion” Concept in Enzymatic Alcohol Oxidation
Daniel Roston and Amnon KohenJournal of the American Chemical Society 135 (37) 13624 (2013)
https://doi.org/10.1021/ja405917m
The catalytic mechanism of intramolecular alkylation of α-diimine by rare earth complexes: a DFT study
Ying Liu, Cuihong Sun, Shaowen Zhang and Xiaofang LiTheoretical Chemistry Accounts 132 (3) (2013)
https://doi.org/10.1007/s00214-013-1341-0
Tunneling in enzymatic and nonenzymatic hydrogen transfer reactions
Donald G. TruhlarJournal of Physical Organic Chemistry 23 (7) 660 (2010)
https://doi.org/10.1002/poc.1676
Kinetic isotope effects for the H2 + C2H ↔ C2H2 + H reaction based on the ab initio calculations and a global potential energy surface
Liping Ju and Dongsheng WangInternational Journal of Chemical Kinetics 42 (5) 289 (2010)
https://doi.org/10.1002/kin.20482
Quantum Tunnelling in Enzyme-Catalysed Reactions
Agnieszka Dybala-Defratyka, Piotr Paneth and Donald G. TruhlarQuantum Tunnelling in Enzyme-Catalysed Reactions 36 (2009)
https://doi.org/10.1039/9781847559975-00036
Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling
Yongho Kim, Aleksandr V. Marenich, Jingjing Zheng, et al.Journal of Chemical Theory and Computation 5 (1) 59 (2009)
https://doi.org/10.1021/ct800345j
Theoretical dynamic studies on the reactions of CH3C(O)CH3−nCln (n = 0–3) with the chlorine atom
Yue‐meng Ji, Xiao‐lei Zhao, Jing‐yao Liu, Ying Wang and Ze‐sheng LiJournal of Computational Chemistry 29 (5) 809 (2008)
https://doi.org/10.1002/jcc.20825
Direct dynamics study on the reaction of acetaldehyde with ozone
Jing Yang, Qian Shu Li and Shaowen ZhangJournal of Computational Chemistry 29 (2) 247 (2008)
https://doi.org/10.1002/jcc.20783
Reaction‐path dynamics and theoretical rate constants for the reaction CH4 + O3 → HOOO + CH3
Jing Yang, Qian Shu Li and Shaowen ZhangInternational Journal of Quantum Chemistry 107 (10) 1999 (2007)
https://doi.org/10.1002/qua.21343
Variational transition‐state theory study of the atmospheric reaction OH + O3 → HO2 + O2
Li‐Ping Ju, Ke‐Li Han and António J. C. VarandasInternational Journal of Chemical Kinetics 39 (3) 148 (2007)
https://doi.org/10.1002/kin.20226
Theoretical Dynamic Studies on the Reaction of CH3C(O)CH3−nFn with the Hydroxyl Radical and the Chlorine Atom
Yue‐Meng Ji, Li Wang, Ze‐sheng Li, Jing‐yao Liu and Chia‐chung SunChemPhysChem 7 (8) 1741 (2006)
https://doi.org/10.1002/cphc.200600143
Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reactions
Jingzhi Pu, Jiali Gao and Donald G. TruhlarChemical Reviews 106 (8) 3140 (2006)
https://doi.org/10.1021/cr050308e
Isotope Effects In Chemistry and Biology
Donald TruhlarIsotope Effects In Chemistry and Biology 579 (2005)
https://doi.org/10.1201/9781420028027.ch22
Theoretical Investigation of the Surface Reaction N(ads) + H(ads) → NH(ads) on Ru(0001) Using Density Functional Calculations, Variational Transition-State Theory, and Semiclassical Tunneling Method
Alessandro Volpi and David C. ClaryThe Journal of Physical Chemistry B 108 (1) 336 (2004)
https://doi.org/10.1021/jp0361475
Direct ab initio dynamics study on the rate constants and kinetics isotope effects of CH3O+H→CH2O+H2 reaction
Qian Shu Li, Yue Zhang and Shaowen ZhangThe Journal of Chemical Physics 121 (19) 9474 (2004)
https://doi.org/10.1063/1.1807391
Variational transition state theory calculations for the rate constants of the hydrogen scrambling and the dissociation of BH5 using the multiconfiguration molecular mechanics algorithm
Kyung Hyun Kim and Yongho KimThe Journal of Chemical Physics 120 (2) 623 (2004)
https://doi.org/10.1063/1.1630305
QUANTUMMECHANICALMETHODS FORENZYMEKINETICS
Jiali Gao and Donald G. TruhlarAnnual Review of Physical Chemistry 53 (1) 467 (2002)
https://doi.org/10.1146/annurev.physchem.53.091301.150114
Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction
Jingzhi Pu and Donald G. TruhlarThe Journal of Chemical Physics 117 (23) 10675 (2002)
https://doi.org/10.1063/1.1518471
Theoretical study of the H-abstraction reaction of the CH3O radical with formaldehyde
E Henon and F BohrChemical Physics Letters 342 (5-6) 659 (2001)
https://doi.org/10.1016/S0009-2614(01)00597-8
Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase
Cristóbal Alhambra, José Corchado, Maria Luz Sánchez, et al.The Journal of Physical Chemistry B 105 (45) 11326 (2001)
https://doi.org/10.1021/jp0120312
Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling
Titus V. Albu, José C. Corchado and Donald G. TruhlarThe Journal of Physical Chemistry A 105 (37) 8465 (2001)
https://doi.org/10.1021/jp011951h
Ab Initio Direct Dynamics Study of OOH + H → H2 + 3O2
Glenn M. Thurman and Rozeanne StecklerThe Journal of Physical Chemistry A 105 (11) 2192 (2001)
https://doi.org/10.1021/jp001599s
Comparative ab initio MO investigation on the reactivity of the three NH(a 1 Δ), NH(X 3 Σ − ) and NH 2 (X̃ 2 B 1 ) radical species in their bimolecular abstraction gas-phase reaction with the HN 3 molecule
E Henon and F BohrJournal of Molecular Structure: THEOCHEM 531 (1-3) 283 (2000)
https://doi.org/10.1016/S0166-1280(00)00452-8
A combined reaction class approach with integrated molecular orbital+molecular orbital (IMOMO) methodology: A practical tool for kinetic modeling
Thanh N. Truong, Dilip K. Maity and Thanh-Thai T. TruongThe Journal of Chemical Physics 112 (1) 24 (2000)
https://doi.org/10.1063/1.480558
Theoretical study of an isotope effect on rate constants for the CH3+H2→CH4+H and CD3+H2→CD3H+H reactions using variational transition state theory and the multidimensional semiclassical tunneling method
Yuzuru Kurosaki and Toshiyuki TakayanagiThe Journal of Chemical Physics 110 (22) 10830 (1999)
https://doi.org/10.1063/1.479025
Theoretical study of the non-Arrhenius temperature dependence of thermal rate constants for the H+H2S→H2+SH reaction
Yuzuru Kurosaki and Toshiyuki TakayanagiThe Journal of Chemical Physics 111 (23) 10529 (1999)
https://doi.org/10.1063/1.480406
Dynamics and Kinetic Isotope Effects for the Intramolecular Double Proton Transfer in Oxalamidine Using Direct Semiempirical Dynamics Calculation
Yongho Kim and Hyun Jin HwangJournal of the American Chemical Society 121 (19) 4669 (1999)
https://doi.org/10.1021/ja984242z
ABCRATE: A program for the calculation of atom-diatom reaction rates
Bruce C. Garrett, Gillian C. Lynch, Thomas C. Allison and Donald G. TruhlarComputer Physics Communications 109 (1) 47 (1998)
https://doi.org/10.1016/S0010-4655(97)00137-9
Dynamics and Kinetic Isotope Effect for the Double Proton Transfer in Formamidine Monohydrated Complex Using Direct Semiempirical Dynamics Calculation
Yongho KimThe Journal of Physical Chemistry A 102 (18) 3025 (1998)
https://doi.org/10.1021/jp9733072
Variational Transition State Theory and Tunneling Calculations with Reorientation of the Generalized Transition States for Methyl Cation Transfer
Angels González-Lafont, Jordi Villà, José M. Lluch, et al.The Journal of Physical Chemistry A 102 (19) 3420 (1998)
https://doi.org/10.1021/jp9807672
Current Status of Transition-State Theory
Donald G. Truhlar, Bruce C. Garrett and Stephen J. KlippensteinThe Journal of Physical Chemistry 100 (31) 12771 (1996)
https://doi.org/10.1021/jp953748q
Direct Dynamics Calculation for the Double Proton Transfer in Formic Acid Dimer
Yongho KimJournal of the American Chemical Society 118 (6) 1522 (1996)
https://doi.org/10.1021/ja953175v
The Reaction Path in Chemistry: Current Approaches and Perspectives
Alan D. IsaacsonThe Reaction Path in Chemistry: Current Approaches and Perspectives 191 (1995)
https://doi.org/10.1007/978-94-015-8539-2_9
Parameterization of NDDO wavefunctions using genetic algorithms. An evolutionary approach to parameterizing potential energy surfaces and direct dynamics calculations for organic reactions
Ivan Rossi and Donald G. TruhlarChemical Physics Letters 233 (3) 231 (1995)
https://doi.org/10.1016/0009-2614(94)01450-A
The Reaction Path in Chemistry: Current Approaches and Perspectives
Donald G. TruhlarThe Reaction Path in Chemistry: Current Approaches and Perspectives 229 (1995)
https://doi.org/10.1007/978-94-015-8539-2_10
https://doi.org/10.1002/9780470141472.refs
Effect of phonon coupling on hydrogen tunneling rates at gas–surface interfaces
Steven E. Wonchoba and Donald G. TruhlarThe Journal of Chemical Physics 99 (12) 9637 (1993)
https://doi.org/10.1063/1.465497
Deuterium and carbon-13 kinetic isotope effects for the reaction of OH with CH4
Vasilios S. Melissas and Donald G. TruhlarThe Journal of Chemical Physics 99 (5) 3542 (1993)
https://doi.org/10.1063/1.466230
The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H
David C. Chatfield, Ronald S. Friedman, Gillian C. Lynch, Donald G. Truhlar and David W. SchwenkeThe Journal of Chemical Physics 98 (1) 342 (1993)
https://doi.org/10.1063/1.464627
MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory
Thanh N. Truong, Da-hong Lu, Gillian C. Lynch, et al.Computer Physics Communications 75 (1-2) 143 (1993)
https://doi.org/10.1016/0010-4655(93)90172-9
POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
Da-hong Lu, Thanh N. Truong, Vasilios S. Melissas, et al.Computer Physics Communications 71 (3) 235 (1992)
https://doi.org/10.1016/0010-4655(92)90012-N
Critical comparison of approximate and accurate quantum-mechanical calculations of rate constants for a model activated reaction in solution
Robin P. McRae, Gregory K. Schenter, Bruce C. Garrett, George R. Haynes, Gregory A. Voth and George C. SchatzThe Journal of Chemical Physics 97 (10) 7392 (1992)
https://doi.org/10.1063/1.463511
The rates of HCl loss from energy‐selected ethylchloride ions: A case of tunneling through an H‐atom transfer barrier
Jon A. Booze, Karl‐Michael Weitzel and Tomas BaerThe Journal of Chemical Physics 94 (5) 3649 (1991)
https://doi.org/10.1063/1.459736
A reaction surface Hamiltonian treatment of the double proton transfer of formic acid dimer
Norihiro Shida, Paul F. Barbara and Jan AlmlöfThe Journal of Chemical Physics 94 (5) 3633 (1991)
https://doi.org/10.1063/1.459734
Interpolated variational transition-state theory: Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations
Angels Gonzalez-Lafont, Thanh N. Truong and Donald G. TruhlarThe Journal of Chemical Physics 95 (12) 8875 (1991)
https://doi.org/10.1063/1.461221
Advances in Magnetic and Optical Resonance
KURT W. ZILM and JOHN M. MILLARAdvances in Magnetic and Optical Resonance 15 163 (1990)
https://doi.org/10.1016/S1057-2732(13)70008-1
Advances in Magnetic Resonance
C.R. BOWERS, D.H. JONES, N.D. KURUR, et al.Advances in Magnetic and Optical Resonance, Advances in Magnetic Resonance 14 269 (1990)
https://doi.org/10.1016/B978-0-12-025514-6.50018-6
Reaction-path analysis of the effect of monomer excitation on the tunneling splitting of the hydrogen fluoride dimer
Gene C. Hancock and Donald G. TruhlarThe Journal of Chemical Physics 90 (7) 3498 (1989)
https://doi.org/10.1063/1.455860
Test of the accuracy of small-curvature and minimum-energy reference paths for parametrizing the search for least-action tunneling paths: (H,D)+H′Br→(H,D)Br+H′
Gillian C. Lynch, Donald G. Truhlar and Bruce C. GarrettThe Journal of Chemical Physics 90 (6) 3102 (1989)
https://doi.org/10.1063/1.455913
Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical
Bruce C. Garrett, Tomi Joseph, Thanh N. Truong and Donald G. TruhlarChemical Physics 136 (2) 271 (1989)
https://doi.org/10.1016/0301-0104(89)80052-7
New Theoretical Concepts for Understanding Organic Reactions
Susan C. Tucker and Donald G. TruhlarNew Theoretical Concepts for Understanding Organic Reactions 291 (1989)
https://doi.org/10.1007/978-94-009-2313-3_11
Spectrometric measurements of the kinetics of individual atom and radical reactions in the 300–1900 K temperature range
Arthur FontijnSpectrochimica Acta Part B: Atomic Spectroscopy 43 (9-11) 1075 (1988)
https://doi.org/10.1016/0584-8547(88)80151-4
POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates
Alan D. Isaacson, Donald G. Truhlar, Sachchida N. Rai, et al.Computer Physics Communications 47 (1) 91 (1987)
https://doi.org/10.1016/0010-4655(87)90069-5