RESEARCH

I use classical and first-principles computer simulations to study the properties of oxide materials and of their interfaces with (typically) aqueous environments, relevant for applications in biomedicine, energy production and catalysis. I am interested in modelling structural properties and chemical-physical processes such as surface adsorption, reactivity, ion diffusion, whose combination is crucial for the technological applications, and at the same time represents a highly complex and therefore fascinating field.

My main computational tools are classical and ab-initio molecular dynamics. Using effective and reliable forcefields it is possible to investigate structural properties of relatively large models, as well as adsorption and diffusion on relatively long time scales. An ab-initio (based on Density Functional Theory) description of interatomic forces is more suitable to study reactive processes on surfaces, where large shifts and complex rearrangements of electronic density occur on short time scales. These cannot normally be represented through empirical forcefields, due to the complexity of the systems involved and the underlying potential energy surfaces.

My most recent research covers many aspects of modelling bioactive glass. In this area, rather than passively following established ideas and extending previous work, my research has always been guided by the aim to probe unexplored directions and face new challenges: it is rewarding that this has led to investigations and approaches that are now inspiring similar work in the field.

Further details of my current and past research can be obtained by following the links below.

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