The Quantum Chemistry Group of the Universitat Rovira i Virgili (URV) has a quite long tradition, its research activity having started at the end of the 1970s. The primary goal of the QGC is to contribute to the understanding of the electronic structure and the derived properties of a large variety of systems, related by a common aspect: their complexity. The present research lines involve the analysis and modeling of catalytic reaction mechanisms, both homogeneous and heterogeneous, the study of photochemical reactions, the interpretation of spectroscopic phenomena, of red-ox properties or the magnetic behaviour of a variety of materials, from molecules, to clusters and solids. Professor Josep M. Poblet is the current director of the group. Former directors have been Professor Enric Canadell (1979-1983) and Professor Rosa Caballol (1983-2008).
The Quantum Chemistry Group belongs to the Department of Physical and Inorganic Chemistry and develops all its activities at the Faculty of Chemistry. The group also belongs to the Reference Net in Theoretical and Computational Chemistry (Xarxa de Referència d'R+D+I de Química Teòrica i Computacional).
+ Modeling of chemical processes at molecular level.
+ Prediction of strucures, reactivity and properties of molecules and solids.
+ Computer-assisted molecular design: generation of molecular graphics, visualization of properties ...
+ Advising in modeling strategies in massive computations and in adapted software & hardware.
+ Advising and development of chemical internet applications.