Mechanistic Studies on Catalysis
We use computational quantum methodology in order to study in depth the underlying mechanisms that govern catalytic reactions. We study complex phenomena related to transition metal reactivity, such as two-state reactivity and spin-state crossings, as well as redox chemistry. We are particularly interested in OAT reactions catalyzed by metals in low-oxidation states and in gold and nickel homogeneous catalysis.
Catalyst Optimization using Machine Learning
We implement ML algorithms combined with computational quantum chemistry and experimental studies, in order to optimize catalytic reactions.
The Origin of Life
How did life occur on Earth? We use the hydrothermal vent model and computational quantum chemistry in order to study the reactions that led to the formation of the first biomolecules.
Waste2Drug: Valorisation of agricultural waste; Accessing and developing biomass subproducts for drug design
A Horizon Europe funded project through the MSCA-PF fellowships in order to study how to convert molecules abundant in agricultural waste into novel anticancer drugs. A sustainable bioeconomy scheme aspiring to valorise waste through innovative drug design.