From silicon to photocatalytic water splitting: A personal perspective on ab initio molecular dynamics

Dr. Francesco Buda
Leiden Institute of Chemistry
Leiden University

Due to the relentless progress in computing power and the concomitant development of accurate computational methodologies, computational chemistry has become an essential instrument to gain insight and to predict chemical processes. Ab initio molecular dynamics simulations play a particularly important role in this context since they provide a unique insight in the interplay between nuclear motion and chemical bonding evolution within density functional theory, and allow for a spatial and time resolution hardly achievable experimentally. In this talk, I will present a personal view on the developments and applications of this computational tool and the current challenges. Particular emphasis will be on the description and fundamental understanding of photo-induced processes that are relevant in natural and artificial photosynthesis. Although the main goal of this research is of fundamental nature, our findings have technological implications and can help the design of new materials and devices with selected properties.

Francesco Buda obtained a PhD in condensed matter physics at the International School for Advanced Studies (Trieste, Italy) with M. Parrinello and R. Car. After his doctorate, he held research associate positions at Ohio State University, IBM Zurich, INFM Scuola Normale
Superiore Pisa, and Free University Amsterdam. Since 2001, he is assistant professor at the
Leiden Institute of Chemistry. He has an extensive track record in ab-initio and mixed
quantum-classical molecular dynamics simulations applied to study catalytic reactions also in collaboration with industrial partners, e.g., Ziegler-Natta polymerization with DSM, Fenton oxidation with Unilever. He has been also working on photoactive proteins and enzymatic reactions of pharmacological relevance. His current research is focused on key processes in natural photosynthesis to provide theoretical interpretation for the efficient photo-induced charge separation and water splitting and to translate the acquired understanding into the design of molecular and heterogeneous complexes for solar to fuel conversion.


Dr. Francesco Buda

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McFly (Q105)