This project aims to unravel the role of aromaticity in governing molecular dynamics and photoreactivity in excited electronic states.

Fundamentally, the research will provide detailed insights into how ultrafast laser pulses interact with molecules (electronic states) of aromatic or antiaromatic character; and for applications, these studies can be of significance for spintronics and advanced imaging technologies.

Our approach integrates theoretical modeling of aromaticity, nonadiabatic dynamics simulations, and the computation of time-resolved spectroscopic signals, including photoionization, high-harmonic generation (HHG), and photoelectron circular dichroism, to directly link structural and electronic changes to experimentally observable phenomena. Two prototype systems will be studied in detail: ferrocene, where the interplay of metal-to-ligand charge transfer (MLCT), spin-orbit coupling, and induced ring currents will be explored; and cyclooctatetraene which serves as a mode for geometry-dependent aromatic stabilization. Furthermore, to gain a broader understanding of the role of aromaticity in photochemistry and photophysics, we will investigate how substitution with electron-donating and electron-withdrawing groups affects photodynamics and emission properties.

By combining quantum dynamics and trajectory-based simulations with state-of-the-art experiments at free-electron laser (FEL) facilities, the project will track the evolution of aromaticity under varying excitation conditions and deliver insights relevant for controlling photophysical processes in advanced technologies.