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Department of Chemistry Marcella Iannuzzi

Computational Materials Science

We are interested in the development and application of computational methodologies for the atomistic simulations of condensed matter. Our research is often strongly related to open questions on the fundamental understanding of physical and chemical properties and of the microstructural evolution of complex systems of interest in technologically relevant fields. In this respect, our work is generally carried out in close collaboration with experimental partners and is focused on devising adequate models to address realistic aspects.

We have specialized in the investigation of complex interface systems, combining the accurate description of the interatomic interactions, including environment effects, with the sampling of the accessible phase space. These are the necessary ingredient in order to reproduce and characterize molecular processes like structural rearrangements, transport, assembly, reactions. The refinement of structures, the analysis of trajectories, and the insight into the structure/properties relation shall exploit advanced theoretical methodologies, which enable the simulation of frequently applied experimental techniques like STM/AFM images, X-ray core level spectroscopy, IR/Raman spectroscopy, magnetic resonance spectroscopy.