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The electronic structure with unpaired electrons: a challenge for theory

The presence of unpaired electrons in solid state or molecular systems leads to the appearance of a wealth of peculiar properties with interesting potential applications in new technological fields. In the last years, a lot of effort has been devoted to the understanding of unusual phenomena in this field, such as, for instance, the spin-crossover, the single-molecule magnets, the factors affecting the electron paramagnetic resonance spectroscopy and the coupling between magnetic centers. In all these problems, theory plays a fundamental role, but the correct description of the electronic structure of these systems has proved to be a challenge for the theoretical methods, even for the most sophisticated wave function-based approaches. The origins of these difficulties are analyzed on small systems, a logical theoretical frame able to overcome them is described and applied to medium size systems. Speaker: Professor Celestino Angeli, Department of Chemical and Pharmaceutical Sciences, University of Ferrara

Data inizio evento: 11/01/2019 15:00

Luogo: Aula L 1.5, primo piano, Physics Building, FIM Department, Via G. Campi 103, Modena

Categorie: eventi, scienze

Pubblicato da: comunicazione@unimore.it