Effects of Self-Aggregation on Perylenes Optical Properties

Project name

2018CPMXX0602 : Effects of Self-Aggregation on Perylenes Optical Properties

Project summary

The work is based on the development and use of multiscale simulations (classical molecular dynamics, ab initio approaches, and quantum vibronic dynamics) to investigate complex molecular systems in the condensed phase. It focuses on (i) self-assembly mechanisms and the dynamics of supramolecular structures in solution, (ii) the description of photoinduced processes including exciton delocalization and charge transfer, and (iii) the analysis of interactions at functionalized solid/liquid interfaces.

These approaches are applied to various model systems (organic aggregates, sensitizers for solar cells, silica surfaces) in order to finely characterize the effects of disorder, environment, and spatial organization on physical and chemical properties.

Project participants

• Mariachiara PASTORE
• Federico COPPOLA
• Valentin DIEZ CABANES
• Lorenzo LAGASCO
• Alekos SEGALINA

Figure/Illustration

Advanced MD simulations based on QM-derived FF uncover anti-cooperative self-assembly behavior of PDI dyes bearing bulky substituents in water.