Electronic structure method development

EOM-CC methods for electronically excited and open-shell species in gas phase and in realistic environments (EFP) as well as efficient tensor algorithms.

We are proud to be a part of the Sustainable Software for Chemistry and Materials Institute.


      Electronic structure of model charge transport systems: from helium  dimer to DNA

Electronic structure of model charge transport systems: from helium dimer to DNA

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.

List of publications

Ionization of π-stacked and H-bonded uracil dimers

Electronic structure of the benzene dimer cation

Electronic structure of ionized water clusters

Understanding photoactive proteins in gas phase and in realistic environments

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.

List of publications


       Interface between electronic structure, spectroscopy, and dynamics

Interface between electronic structure, spectroscopy, and dynamics

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.

List of publications


       Computational studies of electronically excited and open-shell species: Jahn-Teller systems, radicals, diradicals and triradicals

Computational studies of electronically excited and open-shell species: Jahn-Teller systems, radicals, diradicals and triradicals