Supramolecular and Photochemistry
Photoexcitation process on the organic-inorganic interfaces in hybrid nanostructures: functionalized carbon nanotubes and quantum dots;
Non-adiabatic dynamics in hybrid nanostructures: electron-phonon interactions in ligated quantum dots and functionalized carbon nanotubes;
Selfassembly of bio-nanomaterials: structural aspects;
Transport properties in amorphous conjugated polymers: effect of structural disorder.
In my group, we conduct research on computational modeling of processes taking place on organic-inorganic interfaces in hybrid, functionalized nanomaterials. Our simulations aims to enhance understanding of how the bio- or small organic functional groups, such as dyes, conjugated polymers, DNA, proteins, etc., affect electronic and optical properties, radiative and non-radiative dynamics, charge transfer and transport in such nanosystems as metallic nanoparticles, semiconductor quantum dots, graphene and carbon nanotubes.
We use a combination of first principle techniques — density functional theory (DFT) that well describes the electronic structure and optical properties of systems — with classical force field calculations that provide reasonably fast geometries, packing, and dynamics for large molecules. Such a combination of different methodologies allows us to explain fundamental properties of these complicated materials and make predictions to guide new experimental probes.
Extensive studies of the hybrid nanomaterials help to accelerate the completion of their proof-of-concept development stage and facilitate their practical applications in efficiently operating optoelectronic devices, solar cells, sensors, bio-imaging, and much more.