Research group


Computational chemistry is applied to the study of different chemical processes of practical interest. DFT and DFT/MM methods are used to characterize different processes in homogeneous catalysis, in most cases in collaboration with experimental groups. Studies in 2016 focused on oxidative coupling, enantioselective organocatalysis and carbon dioxide activation.

Topics addressed

  • Oxidative coupling
  • Enantioselective organocatalysis
  • Carbon dioxide chemistry


“Cooperative Reductive Elimination: The Missing Piece in the Oxidative-Coupling Mechanistic Puzzle”
Angew. Chem. Int. Ed. (2016) 55, 2764 – 2767
I. Funes-Ardoiz, F. Maseras

“DFT Rationalization of the Different Outcomes of the Iodine(III)-Mediated Oxidation of Alkenes”
Chem. Eur. J. (2016) 22, 7545 – 7553
I. Funes-Ardoiz, W. M. C. Sameera, R. M. Romero, C. Martínez, J. A. Souto, D. Sampedro, K. Muñiz, F. Maseras

“Computational Characterization of the Origin of Selectivity in Cycloaddition Reactions Catalyzed by Phosphoric Acid Derivatives”
Chem. Asian J. (2016) 11, 411– 416
C. Liu, M. Besora, F. Maseras