ИСТИНА

Our research goals are directed toward understanding the mechanisms and efficiency of light-triggered processes in nature at the atomic level using state-of-the-art electronic structure theory methods. The focus is on studying primary photoresponse of photoactive proteins and their light-absorbing molecular units, which includes a theoretical account of their photo-initiated non-adiabatic quantum dynamics occurring on multiple electronic states. We use high-level ab initio methods based on a multi-reference perturbation theory formalism for treating excited, ionized, and open-shell systems, as well as develop hybrid QM/MM and MD/QM/MM methods for multi-scale modeling of biosystems. We also develop theoretical tools for accurate modeling of band shapes in absorption, action absorption, and photoelectron spectroscopy of biomolecules. Applications include vision, the photophysics and photochemistry of fluorescent proteins, and photo-induced electron transfer. Recent highlights include the modeling of resonant photoelectron spectra of molecular anions as a function of excitation energy, as well as disclosing mechanisms of competing electronic (indirect electron emission out of excited states) and nuclear (internal conversion) photoresponse of biochromophore anions.