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Prof. Lorenzo Cupellini
Prof. Fabrizio Santoro

Title of the PhD project:
Development and application of methods for excited-state dynamics and spectroscopy of multichromophoric systems.

Abstract of the PhD project:
Multichromophoric systems are common in chemistry and material sciences. Nucleic acids and light-harvesting complexes are examples of well-studied multichromophoric systems of biological origins. The interaction of these systems with light gives rise to their excited-state dynamics, which is dominated by both intra- and inter-chromophore interactions.
The study of excited-state dynamics is fundamental to fully understand several photochemical phenomena, such as in photoreceptors, natural and artificial light-harvesting systems. Spectroscopy represents the primary source of knowledge about the excited states and their dynamics in multichromophoric systems. Specifically, time-resolved spectroscopies can give insights into the complex photophysics of multichromophoric systems. However, the presence of multiple convoluted signals in these spectroscopies, together with other experimental limitations, can hide many spectral features thus preventing a complete mapping of all excited-state processes. Computational techniques help to disentangle the measured signals by directly simulating the excited state dynamics and its spectral signatures. Particularly, detailed high-resolution structure of multichromophoric aggregates, combined with QM calculations have also enabled to run bottom-up simulations “from scratch”, which allow obtaining a deeper understanding of studied systems.
On these grounds, the aim of my work is to develop an efficient and reliable approach for the simulation of the excited-state dynamics in multichromophoric systems. This method will be extended to the simulation of the related ultrafast spectroscopies to allow a direct comparison with experiments. As a gold-standard benchmark, the Multiconfiguration Time-Dependent Hartree method will be employed to simulate the dynamics in model systems. The developed methods will be employed for the simulation of the excited-state-dynamics and of pump-probe spectra in CP29, one of the light-hravesting complexes present in photosyntetic organisms.


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