BIFUCCO2 aims to identify efficient catalysts for CO2 hydrogenation reactions among a generated library of bifunctional molecular complexes by using data-driven strategies and quantum mechanics calculations. This project will also involve mechanistic studies through the automated generation of chemical reaction networks and microkinetic modelling.
DEEP-CAT will investigate how cross-coupling reactions at Palladium are influenced by thermodynamic condition and solvent, as well as the local chemical environment. This will be done combining reliable quantum-mechanical approaches to novel machine-learning methods involving neural-network potentials.
Lucía and Jordan will be hosted at the UiO node of the Hylleraas Centre, under the supervision of Ainara Nova, Michele Cascella, and David Balcells, and in collaboration with Odile Eisenstein.
Highlighting the relevance of the visitors program, both grantees have visited the Hylleraas Center in 3-month PhD exchanges: Lucía worked under the supervision of David Balcells in Aug-Nov 2022, and Jordan worked under the supervision of Michele Cascella in Sep-Dec 2023.
Date of grants: February 10th, 2025.