Roberta Bertani
(Unit PI)
Elisa Moretti
Girolamo Casella
Silvia Carlotto
UNIPD Specific tasks:
- determination of spectroscopic properties by relativistic and non-relativistic DFT, TD-DFT methods
- ground and Excited states electronic properties and Bond analysis by DFT based bond descriptors
- simulation of XAS spectra
- catalytic activity of inorganic and organometallic systems by DFT analysis and mechanistic investigations
- use of first-principle MD methods for the determination of spectroscopic and thermodynamic properties