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Quantum Chemistry

Although this is not the main focus of the research group, we are not shy to tackle interesting problems where electrons cannot be coarse-grained out (for example spectroscopy) or to provide data from quantum chemistry calculations to improve force fields. Finally, simplified models based on quantum mechanics related to the electrons degrees of freedom such as the behavior of conductive polymers is a subject of research

 

 

Homogenous Catalysis

"Reaction Mechanisms and the nature of chemical bonds in organometallic complexes can be investigated by means of Density Functional Theory also using QM/MM approaches. Below few examples are reported.

 

Spectroscopy

"Linear dichroism measurements by polarized IR spectra can allow an easy and clear-cut discrimination between in-plane and out-of-plane guest transition moment vectors. On the contrary, calculation of transition moment vectors allow a precise and cheap determination of molecular orientations and mobility in polymeric hosts.  

 

 

 

Polymer Conductivity