Prof. Carles Bo


Group Leader:
Carles Bo

Postdoctoral Researchers:
Joan González / Mireia Segado

PhD Students:
Anna Mateo / Enric Petrus / Diego Garay

System Manager:
Martín Gumbau González

Moisés Àlvarez Moreno

Group Administrative Coordinator:
Núria Vendrell


The Bo group develops and applies computational methods to address chemical reactivity problems, in catalyzed metal reactions in metal-free organocatalytic reactions, in supramolecular systems, and in polyoxymetallic chemistry. The group uses methods based on functional density theory (DFT) and molecular simulations as basic tools to elucidate reaction mechanisms and properties in solution. The group is actively participating in the promotion of open publication and in the development of advanced workflows through its platform.


‘Regioselective Catalysis by the {Mo132} Nanocapsule: A Computational Inspection’
N. A. G. Bandeira, C. Bo
Eur. J. Inorg. Chem. 2018, 2018 (22), 2512-2517

‘Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water’
D. Sures, M. Segado, C. Bo, M. Nyman
J. Am. Chem. Soc. 2018, 140 (34)

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


‘Efficient Vanadium-Catalyzed Aerobic C-C Bond Oxidative Cleavage of Vicinal Diols’
E. Amadio, J. Gonzalez-Fabra, D. Carraro, W. Denis, B. Gjoka, C. Zonta, K. Bartik, F. Cavani, S. Solmi, C. Bo, G. Licini
Adv Synth Catal. 2018, 360 (17), 3286-3296

‘Selective Lanthanide Distribution within a Comprehensive Series of Heterometallic [LnPr] Complexes’
D. Aguila, V. Velasco, L. A. Barrios, J. Gonzalez-Fabra, C. Bo, S. J. Teat, O. Roubeau, G. Aromi
Inorg. Chem. 2018, 57 (14), 8429-8439


Abordando Actividad Compleja desde la Química Computacional
Ministerio | Ref: CTQ2017-88777-R

Modelatge Computacional de la Catàlisi homogènia
AGAUR | Ref: 2017 SGR 290

Theses supervised

Joan González Fabra
October 9th, 2018
Universitat Rovira i Virgili
‘Computational Design of Catalysts for Carbon Dioxide Recycling’


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