Maddalena D'Amore

Post-doc at University of Turin, Italy

Revisiting the identity of ?-MgCl2: structure and properties of nano-clusters by DFT, spectroscopy and machine learning. How modelling uncovers the origin of industrial catalysis.

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Biography

Post-doc at University of Turin, her research activity stands in the field of theoretical and computational chemistry and aims at the investigation of large dimensions systems by means of both periodic and cluster approaches. Grown up, at first, in a group of Gaussian developers she adopted quantum mechanical approaches mostly based on Density Functional Theory (DFT) to simulate structures, spectroscopic parameters, electric response and magnetic behaviour. Then, in the CRYSTAL group, her activity focused on simulation methods for solids, mainly on surface science topics: efficient and selective catalysts, materials for a wide range of energy, environmental and industrial applications. 

Abstract

Theoretical and computational chemistry