Most of the quantum chemistry computational methods currently employed in the calculations of molecular structure and properties involve the expansion of single-electron wave functions into a finite number of atomic basis sets containing a set of parameters that are adjusted to minimize the total energy of the atom. In general, a basis set is a set of mathematical functions used to construct atomic and molecular wave functions (LCAO-MO). This line of research aims at the development of non-relativistic and quasi-relativistic atomic Gaussian basis sets that can be used in the calculation of nonlinear optical and magnetic properties in molecular systems.

The study of transition metal complexes as potential agents in cancer therapy has been growing over the last 40 years, mainly motivated by the success of cisplatin {cis-[PtCl2(NH3)2] – 1978}. In addition to platinum (Pt) complexes, a different strategy that has been used to improve the biological response of metallodrugs (coordination compounds with therapeutic potential) is metal exchange, with complexes of cobalt (Co), ruthenium (Ru), palladium (Pd), osmium (Os) and gold (Au) also being identified as promising for cancer therapy. These metallodrugs are usually prodrugs that are activated by ligand substitution or redox reactions. This line of research aims at the structural, kinetic, thermodynamic and electrochemical study of Fe, Co, Ru, Pd, Os, Pt, and Au complexes with potential antitumoral application.

Since 1978, when cisplatin was approved for clinical use in cancer chemotherapy, there has been great interest in the study of transition metal compounds with potential biological applications. In addition, transition metal compounds have played an important role as diagnostic agents and catalysts. In this context, Nuclear Magnetic Resonance (NMR) spectroscopy has played a key role in the discovery and design of new compounds. In addition to being widely used in the characterization of new structures, NMR has also been used in the optimization of complex targets, in the elucidation of reaction mechanisms, as well as in studies of biomarkers and biosensors. This line of research aims at the development of computational protocols using Quantum Chemistry and Relativistic Quantum Chemistry methods for the description of NMR parameters, chemical shifts and spin-spin coupling constants in transition metal complexes.

The investigation of molecular materials that possess nonlinear optical properties (NLO) has been the subject of intensive studies aiming at potential technological applications, mainly in the field of photonics. NLO has a significant effect on the development of laser technology and information technologies, such as communication, storage and information processing. The contributions of NLO are even perceived in Medicine, where coronary stents and bioimplants with surface texture have been produced with the advent of laser micromachining. In addition, the applications of NLO in the Industry 4.0 scenario are fundamental for improving the efficiency and productivity of processes. Considering that the development of new NLO materials aiming at the broad scenario of application in everyday life is essential both for the present and for the future, this project aims at the study and development of molecules with potential application in nonlinear optics.