Computational modeling of spectral and electronic properties of dyes and complex inorganic systems

Line of research
Computational modeling of the spectral properties of dyes (e. g. pyran-based) for n- and p-type Dye-Sensitized Solar Cells, and of inorganic mateials, like carbon-based systems (carbye) capped with metal nanoparticles (Ag/Au). The study includes "static" properties (geometry, bandgap, redox potentials), calculated with ab initio/DFT methods, as well as spectroscopic (absorption and emission), calculated with TDDFT methods. The study can be carried out both in vacuo (isolated system), in solution, with either coninuum or explicit solvents, and in solid state
Staff
Supervisor: 

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