| Description |
Luca Grisanti (CNR - IOM) Abstract: Molecular aggregates are a challenging case to model from scratch, as often there is little experimental information about the details of their structure. However, such details - involved in the intermolecular interactions, are crucial to determine their properties, and namely the response to light in terms of optical properties, photophysics or photochemistry. I will present a few cases where atomistic modeling in the form of molecular dynamics (MD) is employed to model a reliable structure for the aggregate. With the objective to decipher (chiro)-optical properties of molecular aggregate, the structural guess produced from MD can be employed to parametrize a coarse-grain electronic model useful to calculate absorption and circular-dichroism spectra for the interacting assembly. The hybrid modeling scheme therefore allows a valuable interpretation of the experimental results. In another research direction, an MD-based robust methodology is established to produce structural guesses of assemblies of biologically relevant molecules, with the objective to rationalize their photochemistry. |
CMSP Seminar (Atomistic Simulation Seminar Series): Supramolecular assemblies and their interaction with light: consequences on optical properties and photochemistry
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