MOLECULAR COMPUTATIONAL CHEMISTRY – Research

A variety of theoretical methodologies are employed to reliably predict structural, thermochemical and reactivity properties of molecules and supramolecular complexes in the gas phase as well as in solution. Quantum-mechanical treatments may clarify critical issues of chemical structure and reactivity, hard to attain experimentally. In addition, they permit the construction of structure-activity correlations to assist in the design of tailor-made novel molecular materials for selected applications.