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Prof. Feliu Maseras
Improving the efficiency of catalytic processes by computational methods.
Research
Computational chemistry, in particular DFT and DFT/MM methods, are applied to the study of a variety of chemical processes of practical interest. The main focus is homogeneous catalysis in collaboration with experimental groups. Ongoing research topics include also photocatalysis, mechanochemistry and organic electrosynthesis.
Highlighted Publications
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2024 | J. Am. Chem. Soc.
Switching Selectivity in Borylative Allyl–Allyl Cross-Coupling through Synergistic Catalysis
Vázquez-Galiñanes, N.; Sciortino, G.; Piñeiro-Suárez, M.; Tóth, B. L.; Maseras, F.; Fañanás-Mastral, M. -
2023 | Chem
Charge-controlled Pd catalysis enables the meta-C–H activation and olefination of arenes
Mondal, A.; Díaz-Ruiz, M.; Deufel, F.; Maseras, F.; van Gemmeren, M. -
2022 | J. Am. Chem. Soc.
Introducing the Catalytic Amination of Silanes via Nitrene Insertion
Rodríguez, A. M.; Pérez-Ruíz, J.; Molina, F.; Poveda, A.; Pérez-Soto, R.; Maseras, F.; Díaz-Requejo, M.M.; Pérez, P. J. -
2021 | ChemSusChem.
Understanding ball milling mechanochemical processes with DFT calculations and microkinetic modeling
S. Pladevall, B.; de Aguirre, A.; Maseras, F.
Our team
10-02-2025 - 16-03-2025 
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