Accelerating quantum instanton calculations of the kinetic isotope effects-Reference-Cited by-同舟云学术

Accelerating quantum instanton calculations of the kinetic isotope effects

Published:2015-11-21 Issue:19 Volume:143 Page:194104
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Karandashev Konstantin¹,Vaníček Jiří¹

Affiliation:

1. Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne CH-1015, Switzerland

Funder

Swiss National Science Foundation

École Polytechnique Fédérale de Lausanne (EPFL)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4935701

Reference65 articles.

1. Enzymatic tunneling and kinetic isotope effects: chemistry at the crossroads

2. Direct-dynamics VTST study of hydrogen or deuterium abstraction and C–C bond formation or dissociation in the reactions of CH3 + CH4, CH3 + CD4, CH3D + CD3, CH3CH3 + H, and CH3CD3 + D

3. Simulations of the Large Kinetic Isotope Effect and the Temperature Dependence of the Hydrogen Atom Transfer in Lipoxygenase

4. Reduced dimensionality quantum dynamics of Cl + CH4? HCl + CH3 on an ab initio potential

5. Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O

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