Research/Professional Focus: My work centres on ab initio modelling of materials with applications in electrocatalysis, optoelectronics, and sustainable energy technologies. I use Density Functional Theory and many-body perturbation theory to investigate how electronic structure, defects, and excitations govern the behaviour of functional materials at the nanoscale. A major line of research concerns the electrochemical reduction of CO₂, where I study reaction mechanisms, charge-transfer processes, and catalyst selectivity. In parallel, I explore the excited-state and optical properties of materials with relevance for photovoltaics, photocatalysis, and single-photon emission. My activity combines methodological development, high-performance computing, and collaboration with experimental groups, with the broader aim of interpreting measurements, resolving theory–experiment discrepancies, and guiding the design of new materials for energy and environmental applications.
Interests/Keywords: Ab initio simulations, Density Functional Theory (DFT), Many-body perturbation theory (GW/BSE), Electrocatalysis, Sustainable energy materials, Electrified interfaces, Excited-state and optical properties, Reaction mechanisms and kinetics, High-performance computing (HPC), Machine-learning-assisted materials design
Collaboration Areas: I am interested in collaborations focused on CO₂ electroreduction, electrocatalytic reaction mechanisms, and kinetics at catalyst surfaces, especially where theory and experiment can be combined to resolve open questions. I welcome joint work with researchers studying electrified interfaces, charge transfer, adsorption energetics, and potential-dependent reaction modeling, as well as projects aimed at improving activity and selectivity in energy-relevant electrocatalysts. I am also keen to collaborate closely with experimental groups, both to help interpret and explain experimental observations and to validate theoretical predictions through coordinated modelling and measurement.
Feel free to connect or reach out if you’d like to discuss modeling strategies of electrocatalysis, CO₂ conversion, or reaction mechanisms at electrified interfaces, or if you’re looking for theoretical support to interpret electrochemical measurements or validate experimental trends. I’m also happy to talk about DFT workflows, codes, integration of machine-learning and the practical aspects of running large-scale simulations on HPC environments.
Italy