We develop powerful chemical theories and methods that enable prediction and rational design of target molecules, nano-structures and materials as well as new, more efficient chemical processes toward these compounds, based on quantum mechanics and computer simulations.

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We cover in essence all areas of molecular chemistry, ranging from elementary physical chemistry, via organic and inorganic chemistry, till biological and medicinal chemistry. An essential part of these efforts is theory-driven experimentation, the application of our theories and models in cooperation with experimental groups to initiate and guide new developments in experimental chemistry.