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Raffaele Cheula

I am a postdoctoral researcher in the research group of Mie Andersen and InterCat, working on the development and application of computational frameworks for the discovery of catalytic materials based on first-principles calculations and machine learning.

Before joining Aarhus University, I worked in the research group of Matteo Maestri, at Politecnico di Milano, Italy. I received my Master’s degree in 2016 and my PhD degree in 2020 from Politecnico di Milano. In 2019 I was a visiting research scholar at the University of Pittsburgh, USA. My previous research studies focused on the modeling of morphological transformations and surface reactions of catalyst nanoparticles with a multiscale approach based on first-principles calculations.

My research work at Aarhus University is focused on the modeling of complex reaction mechanisms occurring at the surface of solid catalytic materials. The methodology that I am developing is based on automatic workflows and machine learning techniques to deal with the extreme complexity of catalytic reactions involving several reaction intermediates, elementary steps, and active sites. The expected outcomes are the fundamental understanding of the catalytic reactions at the atomic-scale level and the identification of the most promising catalysts for the targeted chemical reactions.



1520-622 Ny Munkegade 120

DK-8000 Aarhus C