This presentation provides an overview of the work carried out by our academic staff at IFUAP, Computational Modelling of Condensed Matter, in its methodological, theoretical, and applied aspects, over the last ten years.

Based on the atomic theory of matter, quantum principles are employed to develop structural models of the systems studied (atoms, molecules, solids in n-D) to predict, as far as possible, their physicochemical properties of interest.

In this way, the general theories of Hartree-Fock and DFT are mentioned, which, when applied together with increasingly updated and compacted numerical and computational tools in computer codes (such as Gaussian, CASTEP, Espresso, VASP, GAMESS, Wien2k, etc.), make it possible to achieve this objective.

However, in the quest to obtain results comparable to experimental data, numerous obstacles arise, ranging from theoretical to technical and computational problems, which can often be disappointing, although in other cases, quite acceptable.

As a first example of the work done, we will mention the modelling of the tryptophan molecule in its optical excitation on a Eu3+ ion, as studied in luminescence spectroscopy in biochemistry. Second, we will discuss the structure of medical biomolecules within nanotubes, with a focus on their use as carriers of these active substances in the body system, as seen in the study of the BNNT/Carboplatin system. Finally, some details will be given on the study of Eu luminescence in a thin film of NaYF4:Tb3+, Eu3+ for optical applications.

In these and all other works, new methodologies had to be explored, schemes compared, and experimental data acquired; and above all, the collaboration of excellent colleagues was essential.