Accelerating equilibrium isotope effect calculations. I. Stochastic thermodynamic integration with respect to mass-Reference-Cited by-同舟云学术

Accelerating equilibrium isotope effect calculations. I. Stochastic thermodynamic integration with respect to mass

Published:2017-05-14 Issue:18 Volume:146 Page:184102
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, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4981260

Reference59 articles.

1. The thermodynamic properties of isotopic substances

2. Isotopic fractionation in proteins as a measure of hydrogen bond length

3. Experimental Evidence for a Temperature Dependent Transition between Normal and Inverse Equilibrium Isotope Effects for Oxidative Addition of H2 to Ir(PMe2Ph)2(CO)Cl

4. Position-Specific and Clumped Stable Isotope Studies: Comparison of the Urey and Path-Integral Approaches for Carbon Dioxide, Nitrous Oxide, Methane, and Propane

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