Quantum-instanton evaluation of the kinetic isotope effects

Jiří Vaníček; William H. Miller; Jesús F. Castillo; F. Javier Aoiz

doi:10.1063/1.1946740

Quantum-instanton evaluation of the kinetic isotope effects

The Journal of Chemical Physics ◽

10.1063/1.1946740 ◽

2005 ◽

Vol 123 (5) ◽

pp. 054108 ◽

Cited By ~ 59

Author(s):

Jiří Vaníček ◽

William H. Miller ◽

Jesús F. Castillo ◽

F. Javier Aoiz

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Quantum Instanton

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Accelerating quantum instanton calculations of the kinetic isotope effects

The Journal of Chemical Physics ◽

10.1063/1.4935701 ◽

2015 ◽

Vol 143 (19) ◽

pp. 194104 ◽

Cited By ~ 13

Author(s):

Konstantin Karandashev ◽

Jiří Vaníček

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Quantum Instanton

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Quantum Instanton Evaluation of the Kinetic Isotope Effects and of the Temperature Dependence of the Rate Constant

Rate Constant Calculation for Thermal Reactions ◽

10.1002/9781118166123.ch3 ◽

2011 ◽

pp. 67-92

Author(s):

Jiří Vaníček

Keyword(s):

Temperature Dependence ◽

Rate Constant ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Quantum Instanton

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ChemInform Abstract: Quantum Instanton Evaluation of the Kinetic Isotope Effects and of the Temperature Dependence of the Rate Constant

ChemInform ◽

10.1002/chin.201220262 ◽

2012 ◽

Vol 43 (20) ◽

pp. no-no

Author(s):

Jiri Vanicek

Keyword(s):

Temperature Dependence ◽

Rate Constant ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Quantum Instanton

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Quantum instanton calculation of rate constants for the C2H6 + H → C2H5 + H2 reaction: anharmonicity and kinetic isotope effects

Physical Chemistry Chemical Physics ◽

10.1039/c1cp22255d ◽

2011 ◽

Vol 13 (43) ◽

pp. 19362 ◽

Cited By ~ 18

Author(s):

Wenji Wang ◽

Yi Zhao

Keyword(s):

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Quantum Instanton

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Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: Application to the intramolecular hydrogen transfer in pentadiene

The Journal of Chemical Physics ◽

10.1063/1.2768930 ◽

2007 ◽

Vol 127 (11) ◽

pp. 114309 ◽

Cited By ~ 55

Author(s):

Jiří Vaníček ◽

William H. Miller

Keyword(s):

Hydrogen Transfer ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Intramolecular Hydrogen ◽

Quantum Instanton

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Quantum instanton evaluation of the thermal rate constants and kinetic isotope effects for SiH4+H→SiH3+H2 reaction in full Cartesian space

The Journal of Chemical Physics ◽

10.1063/1.2714510 ◽

2007 ◽

Vol 126 (11) ◽

pp. 114307 ◽

Cited By ~ 17

Author(s):

Wenji Wang ◽

Shulu Feng ◽

Yi Zhao

Keyword(s):

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Cartesian Space ◽

Kinetic Isotope ◽

Thermal Rate Constants ◽

Quantum Instanton

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Sizeable Increase of Kinetic Isotope Effects and Tunnelling in Coupled Electron–Proton Transfers in Presence of the Quaternary Ions. PCET Processes and Hydrogen Tunnelling as a “Probe” for Structuring and Dynamical Phenomena in Water Solution

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2012.0150 ◽

2011 ◽

pp. 110923034559006

Author(s):

Cvijeta Jakobušić Brala ◽

Ana Karković ◽

Ivana Sajenko ◽

Viktor Pilepić ◽

Stanko Uršić

Keyword(s):

Water Solution ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Proton Transfers ◽

Sizeable Increase

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Primary and secondary kinetic isotope effects in proton (H+/D+) and chloronium ion (35Cl+/37Cl+) affinities

Journal of Mass Spectrometry ◽

10.1002/jms.219 ◽

2001 ◽

Vol 36 (10) ◽

pp. 1140-1148 ◽

Cited By ~ 20

Author(s):

F�bio Cesar Gozzo ◽

Marcos N. Eberlin

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c07784 ◽

2020 ◽

Vol 124 (51) ◽

pp. 10678-10686

Author(s):

Yuqing Xu ◽

Kin-Yiu Wong ◽

Meishan Wang ◽

Desheng Liu ◽

Wenkai Zhao ◽

...

Keyword(s):

Claisen Rearrangement ◽

Isotope Effects ◽

Heavy Atom ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Theoretical Simulations

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Stereochemistry and kinetic isotope effects in the decarboxylation of S-adenosylmethionine catalyzed by the pyruvyl enzyme, S-adenosylmethionine decarboxylase.

Journal of Biological Chemistry ◽

10.1016/s0021-9258(19)69595-5 ◽

1981 ◽

Vol 256 (7) ◽

pp. 3233-3239

Author(s):

R.R. Allen ◽

J.P. Klinman

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Adenosylmethionine Decarboxylase ◽

Kinetic Isotope

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