Prof. Carles Bo


Group Leader:

Carles Bo

Group Administrative Coordinator:

Núria Vendrell

Postdoctoral Researchers:

Joan González / Mireia Segado

PhD Students:

Anna Mateo / Enric Petrus / Diego Garay / Alba Villar

System Manager:

Martín Gumbau González


Moisés Àlvarez Moreno


Albert Masip (Jan. – May) / Liudvika Masaitye 



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.


‘Aggregation Patterns in Low- and High-Charge Anions Define Opposite Solubility Trends’
Segado, M.; Nyman, M.; Bo, C.
J. Phys. Chem. B 2019, 123 (49), 10505-10513

‘Entropic Corrections for the Evaluation of the Catalytic Activity in the Al(III) Catalysed Formation of Cyclic Carbonates from CO2 and Epoxides’
González Fabra, J.; Castro-Gómez, F.; Sameera, W.M.C.; Nyman, G.; Willem Kleij, A.; Bo, C.
Catal. Sci. Technol. 2019, 9, 5433-5440

‘Strategic capture of the {Nb7} polyoxometalate’
Martin, N.; Petrus, E.; Segado, M.; Arteaga, A.; Zakharov, L.; Bo, C.; Nyman, M.
Chem. Eur. J 2019, 25 (45), 10580-10584


‘Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction’
McAllister, J.; Bandeira, N. A. G.; McGlynn, J. C.; Ganin, A. Y.; Song, Y. F.; Bo, C.; Miras, H. N.
Nat Comms 2019, 10, 370

‘Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products’
Huang, R.; Rintjema, J.; González-Fabra, J.; Martín, E.; Escudero-Adán, E. C.; Bo, C.; Urakawa, A.; Kleij, A. W.
Nat. Catal. 2019, 2, 62-70


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

Anna Mateo
November 8th, 2019
Universitat Rovira i Virgili
‘Computational Studies of C-B Bond Formation Reactions’


ioChem-BD highlighted by ERC

Fine tuning for clean energy