Theory and Computation

Theory and computations lay the conceptual foundations for understanding and quantitatively predicting observed phenomena. The development and application of computational and analytical approaches at various time and lengthscales allow a fundamental understanding of underlying mechanisms, particle-level interactions, macroscopic material properties and reaction processes. They also guide experimental investigations and offer novel design strategies.

Prof. Jacob Klein

The Klein group studies surface interactions in soft and biological matter from molecular to macroscopic scales. Current projects include lubrication and biolubrication (and its relation to osteoarthritis), and drug delivery using liposomic carriers.

Prof. Leeor Kronik

The Kronik group studies unique properties of materials using first principles quantum mechanical calculations based mostly on density functional theory. The group develops formalism and methodology and applies it to the prediction/interpretation of novel experiments.

Prof. Michal Leskes

Development of advanced solid state NMR spectroscopy methods for materials science applications, with particular focus on elucidating the relation between structure and function in energy storage and conversion materials.

Prof. Gershom (Jan) Martin

Our field is computational quantum chemistry: we believe in the complementarity of high-accuracy wave function approaches and lower-cost density functional theory approaches. Applications center on catalysis, noncovalent interactions, and computational biochemistry.

Dr. Sivan Refaely-Abramson

Our group develops and applies ab initio many-body computational approaches to study excited-state transport and dynamics and complex exciton phenomena in extended functional materials.

Dr. Sergey Semenov

The Semenov group uses tools of organic and physical chemistry to understand and apply out-of-equilibrium phenomena in chemical systems.

Dr. Ulyana Shimanovich

Our interdisciplinary group is studying the fibrillar self-assembly phenomenon in natural biopolymers, including proteins and protein-based complexes, with an ultimate aim to generate new types of functional materials.