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  4. Beyond Transition State Theory: Accurate Description of Nuclear Quantum Effects on the Rate and Equilibrium Constants of Chemical Reactions Using Feynman Path Integrals
 
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research article

Beyond Transition State Theory: Accurate Description of Nuclear Quantum Effects on the Rate and Equilibrium Constants of Chemical Reactions Using Feynman Path Integrals

Vanicek, Jiri  
2011
Chimia

Nuclear tunneling and other nuclear quantum effects have been shown to play a significant role in molecules as large as enzymes even at physiological temperatures. I discuss how these quantum phenomena can be accounted for rigorously using Feynman path integrals in calculations of the equilibrium and kinetic isotope effects as well as of the temperature dependence of the rate constant. Because these calculations are extremely computationally demanding, special attention is devoted to increasing the computational efficiency by orders of magnitude by employing efficient path integral estimators.

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Type
research article
DOI
10.2533/chimia.2011.715
Web of Science ID

WOS:000295811300020

Author(s)
Vanicek, Jiri  
Date Issued

2011

Publisher

Schweizerische Chemische Gesellschaft

Published in
Chimia
Volume

65

Issue

9

Start page

715

End page

719

Subjects

Equilibrium Isotope Effect

•

Kinetic Isotope Effect

•

Path Integral Estimator

•

Quantum Instanton Approximation

•

Quantum Transition State Theory

Peer reviewed

NON-REVIEWED

Written at

EPFL

EPFL units
LCPT  
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/71545
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