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
Programmer:
Moisés Alvarez
Visitors:
Francesc Penas / Marina Díaz
Summary
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.
Publications
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
MORE PUBLICATIONS
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
Projects
Modelatge computacional de la catàlisi homogènia
AGAUR | Ref: 2017 SGR 00290
SETSTAT
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’
Features
ioChem-BD unchained: Scientific Data includes the Open Source platform as Recommended Data Repository
https://www.iciq.org/iochem-bd-unchained-scientific-data-includes-the-open-source-platform-as-recommended-data-repository/
