Tunnelling in Molecules: Nuclear Quantum Effects from Bio to Physical Chemistry (Theoretical and Computational Chemistry Series, Volume 18)

ISBN 10: 1788018702 / ISBN 13: 9781788018708

Edité par Royal Society of Chemistry, 2020

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N° de réf. du vendeur ria9781788018708_new

Détails bibliographiques

• Titre: Tunnelling in Molecules: Nuclear Quantum Effects from Bio to Physical Chemistry (Theoretical and Computational Chemistry Series, Volume 18)
• Éditeur: Royal Society of Chemistry
• Date de parution: 2020
• Langue: anglais
• ISBN à 10 chiffres: 1788018702
• ISBN à 13 chiffres: 9781788018708
• Reliure: Couverture rigide
• État de l'article: New

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Synopsis

For the theoretical and experimental chemist, this book provides a broad and conceptual perspective of the quantum tunnelling effect applied to the reactivity of molecules.

À propos des auteurs

Johannes Kästner studied chemistry and got his doctorate in physics. After research stays at the Max Planck Institute for coal research with Walter Thiel and at Daresbury Laboratory, he became professor for computational chemistry at the University of Stuttgart, Germany. He developed methods for free-energy sampling, umbrella integration, and investigates biochemical processes by force field and QM/MM approaches. His main focus of research, however, is the calculation of tunnelling rate constants. He is the lead author of DL-FIND, a library to optimize molecular geometries and to calculate rate constants with transition state theory, the small-curvature tunnelling approximation and instanton theory. His developments broadened the scope of instanton theory to make it applicable to many chemical systems, so that it is nowadays used in diverse fields like biochemistry, catalysis, and astrochemistry.

Sebastian Kozuch got his licentiate in chemistry from the University of Buenos Aires, and his Ph.D. at the Hebrew University of Jerusalem under the supervision of Sason Shaik. He did postdocs at the Weizmann Institute of Sciences with Jan Martin and at the University of North Texas with Weston T. Borden. Since 2014 he is a professor at the Ben-Gurion University of the Negev. His theoretical interests cross over three main fields: (1) Catalysis, kinetics, organometallics, and everything in between, from where he developed the "Energy Span Model". (2) The chemical bond, especially the theory of hole interactions. (3) Quantum tunnelling, with a fascination for the chemistry of heavy atom tunnelling.