Modeling Functional Molecular Materials
Inter-molecular interactions and intra-molecular properties govern structure and properties of molecular materials.
Our research activity includes, among others:
- Accurate quantum chemical modelling of stimuli-responsive luminescent materials (solvatochromism, vapochromism, mechanofluorochromism, room temperature phosphorescence) including organic and hybrid functional materials.
- Strong integration of advanced quantum chemistry + spectroscopy + materials design.
- Modelling ionic, electronic-charge and excited-state dynamics in condensed phases.
- Multiscale modelling of soft matter via large-scale molecular dynamics and QM/MM simulations.
- Organic chromophores for applications in electronics and optoelectronics.
We use and develop molecular modeling tools with the objective of deciphering electronic and optical properties as well as charge and energy transport phenomena in conjugated organic and hybrid molecular materials.
The methodology encompasses quantum-chemical calculations, molecular dynamics and Monte Carlo simulations: quantum-chemical models are generally used for the evaluation of intra and inter molecular properties. Quantum-chemical calculations are integrated with molecular dynamics and Kinetic Monte Carlo simulations to propagate charge carriers and excitons and to predict transport properties. Systems investigated are models for graphene nanoribbons, n-type and p-type organic semiconductors, dendrimers, conjugated diradicals and other molecular systems featuring extended conjugated core and complex photoresponsive molecular architectures.
