Successes in experiment-and-theory-combined studies demonstrate the importance of the collaboration between experimentalists and theoretician in the development of material science and biology. The molecular level knowledge obtain from quantum chemistry provides a guide for experiments to search for new generation of catalysts, for new materials and also to understand metalloenzyme structures and properties.

Several examples will be used to illustrate how theory and experiment can play complementary roles to the molecular level understanding of active sites in heterogeneous catalysis from metal-exchanged zeolites. Several examples will be shown also to determine the complex structure of new organicinorganic materials and metalloproteins. In particular, their calculated spectroscopic properties using DFT will be detailed with the aim to compare them with experimental data, including the development of state-of-the-art far-IR difference spectroscopy.

Contact:

Institut Charles Gerhardt Montpellier

UMR 5253 CNRS-ENSCM-UM2-UM1

Equipe MACS

Ecole Nationale Supérieure de Chimie

8 rue de l’Ecole Normale –34296 Montpellier-France

Tel : +33(0) 467 16 34 73

Fax : +33(0) 467 16 34 70

www.icgm.fr

www.polechimie-balard.fr