Superkomputer KDM: Zastosowania

The aim of the project is to investigate by quantum chemical calculations the structural, electronic, vibrational and optical properties of molecular sensors and photosensitizers. This concerns organic molecules (e.g. BODIPY dyes, polycyclic aromatic systems) as well as inorganic compounds (e.g. transition metal complexes based on ruthenium). These systems have applications in the field of solar energy conversion as photosensitizers for light-induced photocatalysis and as down-conversion materials in solar cells. The second type of applications concerns the development of molecular sensors and fluorescent probes in biological environment, in particular for their use with the technique of triplet-triplet annihilation up-conversion. The calculations will focus on the description of the electronic excited states properties (singlet and triplet states), on the simulation of absorption, emission and Raman spectra as well as on the determination of radiative, non-radiative and intersystem crossing rates. These simulations aims at obtaining a detailed understanding of the photophysics and photochemistry in these systems, helping in the development and design of new materials.