Dual-Level Direct Dynamics Calculations of Deuterium and Carbon-13 Kinetic Isotope Effects for the Reaction Cl + CH4

Orlando Roberto-Neto; Elena L. Coitiño; D. G. Truhlar

doi:10.1021/jp980759l

Dual-Level Direct Dynamics Calculations of Deuterium and Carbon-13 Kinetic Isotope Effects for the Reaction Cl + CH4

The Journal of Physical Chemistry A ◽

10.1021/jp980759l ◽

1998 ◽

Vol 102 (24) ◽

pp. 4568-4578 ◽

Cited By ~ 43

Author(s):

Orlando Roberto-Neto ◽

Elena L. Coitiño ◽

D. G. Truhlar

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope

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Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions

Faraday Discussions ◽

10.1039/b201183m ◽

2002 ◽

Vol 122 ◽

pp. 223-242 ◽

Cited By ~ 20

Author(s):

Gary Tresadern ◽

Sara Nunez ◽

Paul F. Faulder ◽

Hong Wang ◽

Ian H. Hillier ◽

...

Keyword(s):

Reaction Rate ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope

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Dual-level direct dynamics calculations of deuterium kinetic isotope effects for the Cl(2P)+C2H6 abstraction reaction

Theoretical Chemistry Accounts ◽

10.1007/s002140100294 ◽

2001 ◽

Vol 107 (1) ◽

pp. 15-21 ◽

Cited By ~ 5

Author(s):

O. Roberto-Neto ◽

F. B. C. Machado

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope ◽

Abstraction Reaction

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Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction

The Journal of Chemical Physics ◽

10.1063/1.2132276 ◽

2006 ◽

Vol 124 (4) ◽

pp. 044315 ◽

Cited By ~ 34

Author(s):

Arindam Chakraborty ◽

Yan Zhao ◽

Hai Lin ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Molecular Mechanics ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Valence Bond ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope

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Kinetic Isotope Effects for Concerted Multiple Proton Transfer: A Direct Dynamics Study of an Active-Site Model of Carbonic Anhydrase II

Journal of the American Chemical Society ◽

10.1021/ja0210594 ◽

2003 ◽

Vol 125 (1) ◽

pp. 243-251 ◽

Cited By ~ 65

Author(s):

Zorka Smedarchina ◽

Willem Siebrand ◽

Antonio Fernández-Ramos ◽

Qiang Cui

Keyword(s):

Carbonic Anhydrase ◽

Proton Transfer ◽

Active Site ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Carbonic Anhydrase Ii ◽

Direct Dynamics ◽

Site Model ◽

Kinetic Isotope ◽

Active Site Model

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Dual-level direct dynamics calculations of kinetic isotope effects for the CH4+F→CH3+HF abstraction reaction

Chemical Physics Letters ◽

10.1016/j.cplett.2005.04.098 ◽

2005 ◽

Vol 409 (1-3) ◽

pp. 38-42 ◽

Cited By ~ 10

Author(s):

Orlando Roberto-Neto ◽

Francisco B.C. Machado ◽

Fernando R. Ornellas

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope ◽

Abstraction Reaction

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Primary and Solvent Kinetic Isotope Effects in the Water-Assisted Tautomerization of Formamidine: An ab Initio Direct Dynamics Study

The Journal of Physical Chemistry A ◽

10.1021/jp971803k ◽

1997 ◽

Vol 101 (42) ◽

pp. 7802-7808 ◽

Cited By ~ 15

Author(s):

Robert L. Bell ◽

Thanh N. Truong

Keyword(s):

Ab Initio ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope

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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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