Avviso di Seminario: Daniele Toffoli - "Accurate predictions of materials properties from a first-principles approach" - Edificio C11, Sala del Consiglio (1° piano)

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Data evento
Data inizio evento: 
29/06/2015 - 15:00
Data fine evento: 
29/06/2015 - 16:00
Data pubblicazione evento
Pubblicato il: 
22/06/2015

 

AVVISO DI SEMINARIO

 

Dott. DANIELE TOFFOLI

 

Accurate predictions of materials properties from a first-principles approach

 

Nowadays, efficient implementations of quantum-mechanical (first-principles) theories are a very powerful tool for the rationalization of a wealth of experimental data in diverse fields of research ranging from the dynamics of isolated gas-phase molecules, to chemical processes and reactivity at surfaces. In this talk, I will provide an overview of selected applications where density functional theory and refined ab-initio methods are used to assist and interpret recent experimental data in materials science/heterogeneous catalysis (NSR catalysts, ion-exchange in zeolites, surface-doping),  molecular multimode dynamics (vibrational spectra of a weakly bound complex), and electronic spectroscopy of gas-phase and molecules adsorbed on surfaces.

 

Ultimo aggiornamento: 22-06-2015 - 17:22
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