Prof. Feliu Maseras


Group Leader:

Feliu Maseras

Group Administrative Coordinator:

Núria Vendrell

Postdoctoral Researchers:

Mauro Fianchini

PhD Students:
Adiran De Aguirre / Angel Luís Mudarra / Bruna Sánchez / Shaofei Ni / Raúl Pérez / Sara López / Lucía Morán (since September) / Sara Kopf (since October)

Master Students:

Lucía Morán (until September) / Cong Cheng

Summer Fellow:

Eloi Sánchez

System Manager:

Martín Gumbau


Moisés Alvarez


Francesc Penas / Yaqiong Zhang 



The Prof. Maseras group applies computational chemistry to the study of the structure and reactivity of transition metal complexes, with special emphasis on homogeneous catalysis. Some of the reactions in which they have achieved most relevant results are in cross-coupling and the activation of C-H links. The group plans to work on oxidative coupling reactions, reductive coupling, organocatalysis and photocatalysis. They are also interested in the application of statistical models to the treatment of massive amounts of computational results.



‘Caesium fluoride-mediated hydrocarboxylation of alkenes and allenes: scope and mechanistic insights’
Gevorgyan, A.; Obst, M. F.; Guttormsen, Y.; Maseras, F.; Hopmann, K. H.; Bayer, A.
Chem. Sci. 2019, 10, 10072-10078

‘Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis’
Harvey, J. N.; Himo, F.; Maseras, F.; Perrin, L.
ACS Catal. 2019, 9 (8), 6803-6813

‘The diverse mechanisms for the oxidative addition of C–Br bonds to Pd(PR3) and Pd(PR3)2 complexes’
Besora, M.; Maseras, F.
Dalton Trans. 2019, 48, 16242-16248


‘A Career in Catalysis: Odile Eisenstein’
Balcells, D.; Clot, E.; Macgregor, S. A.; Maseras, F.; Perrin, L.;
ACS Catal. 2019, 9 (11), 10375-10388

‘Enantioselective Synthesis of 3‐Heterosubstituted‐2‐amino‐1‐ols by Sequential Metal‐free Diene Aziridination/Kinetic Resolution’
Gimenez-Nueno, I.; Guasch, J.; Funes-Ardoiz, I.; Maseras, F.; Matheu, I.; Castillón, S.; Díaz, Y.
Chem.: Eur. J 2019, 25 (54), 12628-12635

‘Mechanistic Study on the Asymmetric Synthesis of the Wieland‐Miescher Ketone and Analogs’
Liu, C.; Bradshaw, B.; Maseras, F.; Bonjoch, J.; Besora, M.
ChemCatChem 2019, 11 (16), 4064-4071

‘Diastereodivergent Enantioselective [8 + 2] Annulation of Tropones and Enals Catalyzed by N-Heterocyclic Carbenes’
Wang, S.; Rodríguez-Escrich, C.; Fianchini, M.; Maseras, F.; Pericàs, M. A.
Org. Lett. 2019, 21 (9), 3187-3192

‘Computational Characterization of Single-Electron Transfer Steps in Water Oxidation’
de Aguirre, A.; Funes-Ardoiz, I.; Maseras, F.
Inorganics 2019, 7 (3), 32

‘DFT characterization of the mechanism for Staudinger/aza-Wittig tandem organocatalysis’
Fianchini, M.; Maseras, F.
Tetrahedron 2019, 75 (13), 1852-1859

‘Copper‐Catalyzed N‐F Bond Activation for Uniform Intramolecular C‐H Amination to Pyrrolidines and Piperidines’
Pérez, P. J.; Maseras, F.; Muñiz, K.; Belderrain, T.; Bafaluy, D.; Muñoz-Molina, J.M.; Funes-Ardoiz, I.; Herold, S.; de Aguirre, A. J.; Zhang, H.
Angew. Chem. Int. Ed. 2019, 58 (26), 8912-8916

‘The Role of Electron‐Donor Substituents in the Family of OPBAN‐Cu Water Oxidation Catalysts: Effect on the Degradation Pathways and Efficiency’
de Aguirre, A.; Garrido‐Barros, P.; Funes‐Ardoiz, I.; Maseras, F.
Eur. J. Inorg. Chem 2019, 2019 (15), 2109-2114

‘Exploring the role of coinage metallates in trifluoromethylation: a combined experimental and theoretical study’
Martínez de Salinas, S.; Mudarra, A. L.; Odena, C.; Martínez Belmonte, M.; Benet-Buchholz, J.; Maseras, F.; Perez-Temprano, M. H.
Chem. Eur. J 2019, 25 (40), 9390-9394

‘GARLEEK: Adding an extra flavor to ONIOM’
Rodríguez‐Guerra Pedregal, J.; Funes‐Ardoiz, I.; Sciortino, G.; Sánchez‐Aparicio, J.E.; Ujaque, G.; Lledós, A.; Maréchal, J. D.; Maseras, F.
J Comput Chem 2019, 40 (2), 381-386

‘Four Oxidation States in a Single Photoredox Nickel‐Based Catalytic Cycle: A Computational Study’
de Aguirre, A.; Funes-Ardoiz, I.; Maseras, F.
Angew. Chem. Int. Ed. 2019, 58 (12), 3898-3902

‘On the Use of Thermodynamic Cycles for the Calculation of Standard Potentials for the Oxidation of Solid Metals in Solution’
Funes-Ardoiz, I.; Maseras, F.
ChemPhysChem 2019, 20 (1), 159-162


Modelatge computacional de la catàlisi homogènia
AGAUR | Ref: 2017 SGR 00290

Transferencia monoelectrónica y tratamientos estadísticos en catálisis homogénea computacional
Ministerio | Ref: CTQ2017-87792-R
Proyectos I+D – Retos


Theses Supervised

Adiran de Aguirre
October 21st, 2019
Universitat Rovira i Virgili
‘Non-Innocent Ligands: from Proton Shuttle to Photo-Activation’

Shaofei Ni
November 18th, 2019
Universitat Rovira i Virgili
‘The Role of Copper in Homogeneous Catalysis: Single Electron Transfer and Beyond’



Feliu Maseras appointed as Associate Editor for ACS Catalysis

ioChem-BD highlighted by ERC