During the last decades, the studies on molecular interactions at microscopic level of biological systems have emigrated to technological applications beyond the life sciences, as to nanomaterials areas to develop efficient devices in transport and storage of energy. Particularly, the interaction of small biomolecules with metals has caught the interest of various research groups. For example, the binding of a single metal atom to DNA strands might induce changes in the local reactivity, bond breaking and variations in optical properties, among others.

In this seminar, I will show advances on my investigations regarding the complexation of metal atoms to organic molecules that have moieties commonly present in biomolecules. These studies include the application of non-linearoptical properties and vibrational spectra approaches that I implemented in the NWChem.