In collaboration with several experimental groups (Musa Ahmed, LBNL, Steve Bradforth, USC), we investigate electronic structure and spectroscopy of
building blocks of DNA in gas phase, small clusters, and in solutions. We found that weak non-covalent interactions (pi-stacking, h-bonding) have
significant effect on ionization energies of nucleobases. This work contributes towards our understanding of radiative and oxidative damage of DNA.
We are using state-of-the art electronic structure methods to study photophysical properties of photoactive proteins (GFP, PYP, etc).
Our computational studies aim to elucidate structural basis of photoconversions and to characterize redox properties of these systems.
Modeling spectra is crucial for interpreting the experimental measurements and validating electronic structure methodology. We develop computational
tools for modeling FCFs, anharmonic effects, photoionization and photodetachment cross sections, and more.