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
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.
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.
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.
Roaming Leads to Unexpected Water + Vinyl Products in C2H4OH Dissociation
Anharmonic vibrational levels and photoelectron spectra of linear trinitrogen from wavepacket propagation
Computational studies of electronically excited and open-shell species: Jahn-Teller systems, radicals, diradicals and triradicals
Concerted versus stepwise three-body dissociation of sym-triazine
Hyperconjugation at play