Prof. Feliu Maseras

Group Leader:
Feliu Maseras

Group Administrative Coordinator:
Núria Vendrell

Postdoctoral Researchers:
Maria Besora / Mauro Fianchini

PhD Students:
Adiran De Aguirre / Angel Luís Mudarra / Bruna Sánchez / Shaofei Ni / Raúl Pérez / Sara López

Master Students:
Lucía Morán

Summer Fellow:
Isabel Arranz

System Manager:
Martín Gumbau

Moisés Alvarez


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.



‘Copper-mediated reduction of azides under seemingly oxidising conditions: catalytic and computational studies’
B. Zelenay, M. Besora, Z. Monasterio, D. Ventura-Espinosa, A. J. P. White, F. Maseras, S. Díez-González
Catal. Sci. Technol. 2018, 8, 5763-5773

‘Searching for Hidden Descriptors in the Metal–Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results’
O. Lakuntza, M. Besora, F. Maseras
Inorg. Chem. 2018, 57 (23), 14660–14670

‘A DFT-based mechanistic proposal for the light-driven insertion of dioxygen into Pt(ii)-C bonds’
V. M. Fernandez-Alvarez; S. K. Y. Ho; G. J. P. Britovsek; F. Maseras
Chem. Sci. 2018, 9, 5039-5046


‘Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-Type Behavior’
A. Toledo; I. Funes-Ardoiz; F. Maseras; A. C. Albeniz
ACS Catal. 2018, 8 (8), 7495–7506

‘The Acetate Proton Shuttle between Mutually Trans Ligands’
A. de Aguirre; S. Diez-Gonzalez; F. Maseras; M. Martin; E. Sola
Organometallics 2018, 37 (15), 2645–2651

‘Expanding the Range of Force Fields Available for ONIOM Calculations: The SICTWO Interface’
W. M. C. Sameera; F. Maseras
J. Chem. Inf. Model. 2018, 58 (9), 1828–1835

‘Accelerated Ru-Cu Trinuclear Cooperative C-H Bond Functionalization of Carbazoles: A Kinetic and Computational Investigation’
A. W. Jones; C. K. Rank; Y. Becker; C. Malchau; I. Funes-Ardoiz; F. Maseras; F. W. Patureau
CHEM-EUR J 2018, 24 (57), 15178-15184

‘Photoinduced O2-Dependent Stepwise Oxidative Deglycination of a Nonheme Iron(III) Complex’
C. Wegeberg; V. M. Fernandez-Alvarez; A. de Aguirre; C. Frandsen; W. R. Browne; F. Maseras; C. J. McKenzie
J Am Chem Soc. 2018, 140 (43), 14150-14160

‘Microkinetic modeling in homogeneous catalysis’
M. Besora, F. Maseras
Wiley Interdiscip Rev Comput Mol Sci. 2018, 8 (6), e1372

‘Enantioselective Synthesis of Aminodiols by Sequential Rhodium-Catalysed Oxyamination/Kinetic Resolution: Expanding the Substrate Scope of Amidine-Based Catalysis’
J. Guasch; I. Gimenez-Nueno; I. Funes-Ardoiz; M. Bernus; M. I. Matheu; F. Maseras; S. Castillon; Y. Diaz
CHEM-EUR J 2018, 24 (18), 4635-4642

‘Computational Description of a Huisgen Cycloaddition Inside a SelfAssembled Nanocapsule’
C. Goehry, M. Besora, F. Maseras
Eur. J. Org. Chem. 2018, 2103-2109

‘Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Nonradical Ni(0)/Ni(II) Pathway’
S. G. Rull; I. Funes-Ardoiz; C. Maya; F. Maseras; M. R. Fructos; T. R. Belderrain; M. Carmen Nicasio
ACS Catal. 2018, 8 (5), 3733–3742

‘Copper-Catalyzed Borylative Ring Closing C-C Coupling toward Spiro- and Dispiroheterocycles’
J. Royes; S. Ni; A. Farre; E. La Cascia; J. J. Carbo; A.B. Cuenca; F. Maseras; E. Fernandez
ACS Catal. 2018, 8 (4), 2833–2838

‘Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches’
M. Besora; P. Vidossich; A. Lledos; G. Ujaque; F. Maseras
J. Phys. Chem. A, 2018, 122 (5), 1392–1399

‘The role of computational results databases in accelerating the discovery of catalysts’
C. Bo, F. Maseras, N. López
Nature Catalysis 2018, 809–810

‘Computationally Guided Design of a Readily Assembled Phosphite–Thioether Ligand for a Broad Range of Pd-Catalyzed Asymmetric Allylic Substitutions’
M. Biosca, J. Margalef, X. Caldentey, M. Besora, C. Rodríguez-Escrich, J. Saltó, X.C. Cambeiro, F. Maseras, O. Pàmies, M. Diéguez, M.A. Pericàs
ACS Catal. 2018, 8 (4), 3587–3601

Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides’
D. J. Nelson, F. Maseras
Chem. Commun. 2018, 54 (75), 10646-10649

‘Measuring the Relative Reactivity of the Carbon–Hydrogen Bonds of Alkanes as Nucleophiles’
A. Olmos, R. Gava, B. Noverges, D. Bellezza, K. Jacob, M. Besora, W. M. Chamil Sameera, M. Etienne, F. Maseras, G. Asensio, A. Caballero, P. J. Pérez
Angew Chem Int Ed Engl. 2018, 57 (42), 13848-13852

‘Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems’
I. Funes‐Ardoiz, F. Maseras
Chem. Eur. J 2018, 12383-12388

‘New vistas in transmetalation with discrete “AgCF” species: Implications in Pdmediated trifluoromethylation reactions’
S. Martínez de Salinas, A. Mudarra, J. Benet-Buchholz, T. Parella, F. Maseras, M. H. Perez-Temprano
Chem. Eur. J 2018, 24, 11895-11898

‘A Domino Process towards Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative Csp3-Csp3 Bond Formation’
W. Guo, R. Kuniyil, J.E. Gómez, F. Maseras, A.W. Kleij
J. Am. Chem. Soc. 2018, 140, 3981-3987

‘Oxidative Coupling Mechanisms: Current State of Understanding’
I. Funes-Ardoiz, F. Maseras
ACS Catal. 2018, 8, 1161-1172


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


Databases catalysing discoveries

Computational catalysis takes the stage