Theoretical and quantum chemistry is a discipline that applies the laws of quantum mechanics to understand and predict molecular behavior in semiconductor and biological systems. Our group focuses on the theoretical modeling of electronic structure and intermolecular interactions. We perform simulations of bioorganic reactions and simulations of charge carrier mobility in organic semiconductors and bioorganic systems.
The Marcus theory and Density Functional Theory DFT have been applied in our group to evaluate the potential transfer of holes and electrons between enzymes and electrodes. Additionally, we have theoretically studied polypyrrole and polyaniline-based molecularly imprinted polymers (MIPs) and their self-assembled monolayers for the detection of various bioanalytes, aiming to discover new supramolecular systems. Furthermore, we perform quantum computations to reveal enzyme-substrate or inhibitor supramolecular interactions.
Figure. Transport of charge carriers through the moieties of aromatic amino acids, and reorganization energies and energy levels of these moieties from theoretical calculations.