Prof. Feliu Maseras


Group Leader:

Feliu Maseras

Group Administrative Coordinator:

Núria Vendrell

Postdoctoral Researchers:

Giuseppe Sciortino

PhD Students:

Bruna Sánchez / Raúl Pérez / Sara López / Lucía Morán

Master Students:

Cong Cheng (until July) / Marina Díaz

System Manager:

Martín Gumbau


Moisés Alvarez


Francesc Penas / Marina Díaz


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 the most relevant results are in cross-coupling and the activation of C-H links. The group works 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.


Water oxidation electrocatalysis using ruthenium coordination oligomers adsorbed on multiwalled carbon nanotubes
Hoque, A.; Gil-Sepulcre, M.; de Aguirre, A.; Elemans, J. A. A. W.; Moonshiram, D.; Matheu, R.; Shi, Y.; Benet-Buchholz, J.; Sala, X.; Malfois, M.; Solano, E.; Lim, J.; Garzón-Manjón, A.; Scheu, C.; Lanza, M.; Maseras, F.; Gimbert-Suriñach, C.; Llobet, A.
Nat. Chem. 2020, 12, 1060–1066

Photosynthesis of a Dihydroimidazopyridine Chelate Shines Light on the Reactions of a Photoactivated Iron(III) Complex with O2
Wegeberg, C.; de Aguirre, A.; Maseras, F.; McKenzie, C. J.
COVER Inorg. Chem. 2020, 59 (22), 16281–16290

Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0)
Greaves, M.; Ronson, T. O.; Lloyd-Jones, G. C.; Maseras, F.; Sproules, S.; Nelson, D. J.
ACS Catal. 2020, 10 (18), 10717–10725


Intermolecular Allene Functionalization by Silver-Nitrene Catalysis
Rodríguez, M. R.; Besora, M.; Molina, F.; Maseras, F.; Diaz-Requejo, M.M.; Pérez, P. J.
J. Am. Chem. Soc. 2020, 142 (30), 13062–13071

The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction
Pérez-Soto, R.; Besora, M.; Maseras, F.
Org. Lett. 2020, 22 (8), 2873–2877

A quantitative model for alkane nucleophilicity based on C‐H bond structural/topological descriptors
Pérez, P. J.; Besora, M.; Olmos, A.; Gava, R.; Noverges, B.; Asensio, G.; Caballero, A.; Maseras, F.
Angew. Chem. Int. Ed. 2020, 59 (8), 3112-3116


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

Angel Mudarra
February 14th, 2020
Universitat Rovira i Virgili
‘Coinage Metal Complexes in C-C and C-N Bond-Forming Reactions’



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