Starts 4 Dec 2024 11:00
Ends 4 Dec 2024 12:00
Central European Time
CMSP Seminar (Atomistic Simulation Seminar Series): Supramolecular assemblies and their interaction with light: consequences on optical properties and photochemistry
Luigi Stasi Seminar Room (and via Zoom)
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.