Junior research group Theoretical Chemistry

Dassia Egorova

Ultrafast Dynamics and Time-resolved Spectroscopy



Everything moves, but not everything moves coherently. What is coherence and what role it plays in chemistry, physics, even biology? Is it useful? Can it be exploited? We attempt to answer these questions as theoretical chemists. A challenging task... Even more challenging is to be able to work on it together with experementalists. That is why we persue our theoretical effort to the stage when a direct simulation of experimental observables becomes possible. We develop methods of theoretical time-resolved spectroscopy in order to explore capabilities of various spectroscopic techniques to detect coherent processes, as well as to provide information on the underlying dynamical mechanisms. The phenomena we are interested in include ultrafast coherence-driven charge transfer in polyatomic molecules, coherent dynamics at conical intersections, coherent exciton dynamics and vibronic effects in energy and charge transport. Our efforts cover modeling of ultrafast quantum dynamics (coupled electron-nuclear motion), simulations of time- and frequency-resolved spectra (as, e.g., fluorescence up-conversion, pump-probe or photon-echo signals), as well as exploration of coherence control possibilities by means of intense femtosecond laser pulses and plasmonic effects at nanoscale. We are also interested in the interplay between molecular dynamics and nanoplasmons and combine our expertise in these two areas for optimization of molecular photovoltaic devices.

Recent applications
Current projects

Wave properties of matter and the arising self-identity problems