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Chapter 5

Kinetic Isotope Effects from Hybrid Classical and Quantum Path Integral Computations

Proton, hydride and hydrogen-atom transfer reactions are ubiquitous in biological processes,1 and because of their relatively small mass, zero-point energy and quantum tunnelling are significant in determining free-energy reaction barriers.2,3 The incorporation of nuclear quantum effects (NQE) is al...
Print publication date: 27 Mar 2009
Copyright year: 2009
Print ISBN: 978-0-85404-122-0
PDF eISBN: 978-1-84755-997-5
From the book series:
RSC Biomolecular Sciences