The group of Molecular Computational Chemistry performs theoretical quantum mechanical calculations aiming at the reliable description of chemical processes in the gas phase and in solution. Depending on the molecular size and nature of the chemical systems studied, ab-initio, functional density (DFT) and semi-empirical computational methods are used, employing the Gaussian, NWChem and MOPAC programs. The calculations may predict the molecular structure and thermochemical properties while the chemical activity is estimated through the study of the mechanism of chemical reactions, in terms of thermochemistry and kinetics. The assessment and improvement of the reliability of theoretical results constitute additional research objectives of the laboratory. The theoretical study focuses on molecular/supramolecular systems of environmental and pharmaceutical interest, in combination with experimental studies through collaborations. The results of theoretical studies allow a more systematic and complete interpretation of the experimental results in order to achieve the desired research objectives.