Prof. Feliu Maseras


Group Leader:

Feliu Maseras

Group Administrative Coordinator:

Núria Vendrell

Postdoctoral Researchers:

Giuseppe Sciortino / Akhilesh Kumar Sharma / Bruna Sanchez Pladevall


PhD Students:

Marina Diaz / Lucia Moran Gonzalez / Raul Perez Soto / Sara Lopez Resano

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 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.


Photolytic Activation of Late-Transition-Metal–Carbon Bonds and Their Reactivity toward Oxygen
Ho, S. K. Y.; Lam, F. Y. T.; Aguirre, A.; Maseras, F.; White, A. J. P.; Britovsek, G. J. P.
Organometallics 202140 (24), 4077–4091

Computational insights into metal-catalyzed asymmetric hydrogenation
Besora, M.; Maseras, F.
BOOK CHAPTER |In: «Metal-catalyzed Asymmetric Hydrogenation: Evolution and Prospect«, Elsevier, 2021668, 385-426, (ISBN: 978-0-12-824569-9)

Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App
Morán-González, L.; Rodríguez-Guerra Pedregal, J.; Besora, M.; Maseras, F.
Eur. J. Inorg. Chem. 20213, e202100932


Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results
Morán-González, L.; Besora, M.; Maseras, F.
J. Org. Chem. 202187 (1), 363–372

Computational Study of Homogeneous Multimetallic Cooperative Catalysis
Sciortino, G.; Maseras, F.
Top Catal. 202165, 105–117

The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction May Be Reversible
Greaves, M. E.; Ronson, T. O.; Maseras, F.; Nelson, D. J.
Organometallics 202140 (12), 1997–2007

Understanding ball milling mechanochemical processes with DFT calculations and microkinetic modeling
S. Pladevall, B.; de Aguirre, A.; Maseras, F.
ChemSusChem. 202114 (13), 2763-2768

Redefining the Mechanistic Scenario of Carbon–Sulfur Nucleophilic Coupling via High‐Valent Cp*Co(IV) Species
López-Resano, S.; Martínez de Salinas, S.; Garcés-Pineda, F. A.; Moneo-Corcuera, A.; Galán-Mascarós, J. R.; Maseras, F.; Perez-Temprano, M. H.
Angew. Chem. Int. Ed. 202160 (20), 11217-11221

Two Copper-Carbenes from One Diazo Compound
Álvarez, M.; Besora, M.; Molina, F.; Maseras, F.; Belderrain, T. R.; Pérez, P. J.
J. Am. Chem. Soc. 2021143 (12), 4837–4843


Computational sustainable chemistry
Ministerio de Ciencia e Innovación | Ref: PID2020-112825RB-100 | Proyectos I+D – Retos

Beatriu de Pinós Grant
AGAUR | Ref: 2019BP00190

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


Theses Supervised

Bruna Sanchez
November 19th, 2021
Universitat Rovira i Virgili
‘Beyond conventional DFT catalysis: Mechanochemistry & Solid reductants.’



ioChem-BD to be commercialised in Japan

High-valent Cp*Co(IV) in C-H functionalization reactions revealed