DFT-based approaches in applied chemistry

In the last decade, improvements of the computational resources together with the development of new algorithms well suited for parallel computing, allowed to extend the use of DFT-based quantum mechanical methodologies to the study of complex systems.

Theoretical approaches are now considered a reliable tool of investigation providing support to the available experimental techniques.

In particular, chemistry represents an eligible discipline for the application of quantum mechanical calculations, since the study of chemical reactions, and the molecular properties in general, require a treatment at the quantum level of theory.

In this context, the present contribution will provide some examples of DFT-based quantum mechanical techniques applied to the study of chemical-physical properties of both molecular and extended systems.

In particular, it will be shown how the theoretical characterization can be useful in the investigation of the reaction mechanisms of catalytic processes occurred either in homogeneous or in heterogeneous phase.

Moreover, it will be shown which chemical properties can be modeled and compared to experimental data in the perspective to acquire a “molecular vision” of the phenomena.

Finally, the seminar will highlight the possibilities of molecular dynamics methodologies applied to the study of complex systems, with a particular focus on the molecular interactions at the solid/liquid interface.

Persona di contatto:Gianluca Lattanzi   Questo indirizzo email è protetto dagli spambots. È necessario abilitare JavaScript per vederlo.Telefono:3209
Relatore:Dott. Alessandro Motta - Università di Catania