Laboratory of Quantum Photodynamics

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 develop hybrid QM/MM and MD/QM/MM approaches for multiscale modeling of large molecular systems. We also develop theoretical methods to model band shapes in one-photon and two-photon absorption spectroscopy and 2D photoelectron spectroscopy. Applications include vision, photoconversion of fluorescent proteins, photo-induced electron transfer and electron emission, spectroscopy of matrix-isolated species, astrophysics, bionanophotonics, …. and many more!