The role of ab initio methods in material sciences

Prof. Mauro Causà

Dip. di Chimica "P. Corradini", Università di Napoli "Federico II"


Mardi 11 décembre 2007, 11h00
Salle RAPHAEL 2&3 - site d'Ivry-sur-Seine
The accurate theoretical methods for describing the condensed matter have entered in a considerably advanced stage. Is it now reasonable to address real problems such as interpreting experimental data, testing assumptions about surface reaction mechanisms, and even proposing new experiments.
Recent applications in material sciences by the Napoli's group will be revised:
- electronic properties and reactivity of reduced SnO surfaces ;
- heterogeneous catalysis: materials for Ziegler-Natta process ;
- molecular materials: electronic and spectroscopic properties ;
- atmospheric heterogeneous catalysis: the role of soot.