Tunnelling in Molecules

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.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.

• Direct observation of tunnelling reactions by matrix isolation spectroscopy;Heavy atom tunnelling in organic transformations;Tunnelling instability in molecular systems: an exercise in computational chemistry prediction power;Proton tunnelling and proton-coupled electron transfer in biological systems: theory and experimental analysis;From tunnelling control to controlling tunnelling;From nuclear fluxes during tunnelling to electronic fluxes during charge migration;Tunnelling and parity violation in chiral and achiral molecules: theory and high resolution spectroscopy;Instanton theory to calculate tunnelling rates and tunnelling splittings;Semiclassical multidimensional tunnelling calculations;Evaluation of tunnelling splittings by direct diagonalization methods. An overview.;Quantum-dynamical calculation of rate constants in polyatomic reactions employing the quantum transition state concept;Eigenstate approaches for high resolution spectroscopy of tunnelling in small molecular systems;The tunnelling flight time