CMSP Seminar (Atomistic Simulation Seminar Series) 4 December, 11:00AM, by Luca Grisanti

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 4 December 2024, 11:00AM*
*/Budinich Lecture Hall (Leonardo Building)/*/
/
/Zoom: 
https://zoom.us/meeting/register/tJIrce-hrzktE9RzB_RZAY8u3Dp-NotIJNhG<https://zoom.us/meeting/register/tJEucu2tqT8uGNYvpgXUFeLDWBQUA5z0bwV0>
<https://zoom.us/meeting/register/tJIrce-hrzktE9RzB_RZAY8u3Dp-NotIJNhG> /

Speaker:*  Luca Grisanti*** (CNR - IOM)

Title: *Supramolecular assemblies and their interaction with light: 
consequences on optical properties and photochemistry *

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.

http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

    
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