Current Interests and Research Projects
RESEARCH INTERESTS IN QUANTUM CHEMISTRY
An important goal of our research is the creation of concepts and paradigms which are based on quantum chemistry and can guide experiment in new directions. We look for concepts which on the one hand lead to the understanding of a variety of facts in a unified way, and on the other hand, enable us to make predictions of new facts or trends which can be tested by experimentalists.
a) Reactions of Metallo-Enzymes: Metallo-enzymes like Cytochrome P450 carry out essential life sustaining reactions such as oxygen capture, oxygen binding, oxidation of organic material to metabolically important species and as means of neutralizing toxic compounds. The field is full with exciting problems!
b) New Bonding Concepts: Bonding is still not well understood. We look for and find new bonding mechanisms such as "charge-shift bonding" and "no-pair bonding". For example, "no-pair bonding" is responsible for the existence of large clusters with high magnetic moments. These clusters are important as new bound species and may also have technological use.
c) Development of Computational Methods: Chemical thought is based on the valence bond (VB) theory. We are trying to develop VB methods and apply them on a variety of chemical problems.
d) Other Projects: A variety of other topics are studied by computational means, such as; aromaticity, electron transfer reactions, proton transfer reactions, hydrogen abstraction reactions, catalysis by transition metal complexes, etc.