Research Interest

Our research is focused to the application of quantum chemistry to characterize the molecular and electronic structures and predict some properties of interest. The main research lines are applied to free and metal porphyrins, expanded porphyrins and phthalocyanines and correspond to:
 
(a) Charge transfer mechanisms in catalytic processes
 
(b) Charge transport in graphene and fullerene-based nanocarbon materials 
 
(c) Global and local DFT reactivity descriptors 
 
(d) Optical properties of photosensitizers 
 
(e) Photosensitization of cellulose-based antibacterial materials 
 
(f) Aromaticity and magnetically induced current densities of photosensitizers
 
(g) Properties derived from quantum theory of Atoms in Molecules 
 
(h) Molecular design of porphyrin-TiO2 assemblies as dye-sensitized solar cells
 
(i) Modelling of perovskitas for solar cells