Theoretical and computational chemistry

The research in Saar Rahav’s group focuses on the statistical mechanics of small out-of-equilibrium systems. The thermodynamics of systems such as biological motor proteins, artificial molecular machines, and quantum heat engines is explored with the help of simple models. Our research interests also include more fundamental aspects of the dynamics of out-of-equilibrium systems. Examples include fluctuations and rare events, the deep connections between information and thermodynamics, the role of interactions in nanoscale machines, and more.

The Stanger group research focuses on the development and application of methods for calculating the induced ring currents in cyclically conjugated systems. This allows quantifying aromaticity and antiaromaticity, properties that are directly related to the chemical and physical properties of such systems.

Computational Chemistry is an indispensible tool used by the group of Zeev Gross for elucidating the following aspects: a) parameters affecting the unique physical and chemical properties of metallocorrole derivatives; b) the reaction mechanisms for selective substitution on the macrocycle; and c) variables determining catalytic efficacy and selectivity. The theoretical results are not only used for gaining better insight into the experimental evidence, but also for guiding the design of better performing catalysts.

Apeloig’s group employs state of the art ab initio and DFT methods to gain insight and understanding of the properties and reactions of novel organosilicon and organometallic compounds, mainly those synthesized by the group, as well as for predicting the chemo-physical properties of a variety of organic compounds. Using computations the group investigates structure, nature of bonding, spectroscopic properties e.g., UV, NMR, EPR and reaction mechanisms of novel compounds which have unique and unprecedented properties. Most of the group members carry out both experimental and theoretical research and many of the research projects involve collaborations with other groups around the world.