Prof. Carles Bo


Group Leader:

Carles Bo

Group Administrative Coordinator:

Núria Vendrell

Postdoctoral Researchers:

Mireia Segado (until June)

PhD Students:

Enric Petrus / Diego Garay / Alba Villar

System Manager:

Martín Gumbau González


Moisés Àlvarez Moreno


Sergio Torrallardona



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.


Performance of group additivity methods for predicting the stability of uranyl complexes
Petrus, E.; Bo, C.
J. Comput. Chem. 2020, 41 (11), 1124-1129

Revisiting Catalytic Cycles: A Broader View through the Energy Span Model
Garay-Ruiz, D.; Bo, C.
COVER ACS Catal. 2020, 10, 12627–12635

Exploring the self-assembly of dumbbell-shaped polyoxometalate hybrids, from molecular building units to nanostructured soft materials
Segado Centellas, M.; Izzet, G.; Bo, C.; Abecassis, B.; Hupin, S.; Brouri, D.; Tortech, L.; Landy, D.; Salles, R.; Piot, M.; Proust, A.
Chem. Sci. 2020, 11, 11072


Nucleation Mechanisms and Speciation of Metal Oxide Clusters
Petrus, E; Segado, M.; Bo, C.
Chem. Sci. 2020, 11, 8448-8456

Organocatalytic Trapping of Elusive Carbon Dioxide based Heterocycles through a Kinetically Controlled Cascade Process
Qiao, C.; Villar-Yanez, A.; Sprachmann, J.; Limburg, B.; Bo, C.; Kleij, A. W.
Angew. Chem. Int. Ed. 2020, 59 (42), 18446-18451

Unveiling a Photoinduced Hydrogen Evolution Reaction Mechanism via the Concerted Formation of Uranyl Peroxide
Petrus, E.; Segado, M.; Bandeira, N. A. G.; Bo, C.
Inorg. Chem. 2020, 59 (12), 8353–8360

Unprecedented coupling reaction between two anionic species of a closo-decahydrodecaborate cluster and an Anderson-type polyoxometalate
Diab, M.; Mateo, A.; Al Cheikh, J.; Haouas, M.; Ranjbari, A.; Bourdreux, F.; Naoufal, D.; Cadot, E.; Bo, C.; Floquet, S.
Dalton Trans. 2020, 49, 4685-4689

Dimension-Controlled Dewetting in Hydrophobic Porous Nano-Capsules
Melgar, D.; Zhou, Q.; Chakraborty, S.; Porcar, L.; Weinstock, I. A.; Bonet Avalos, J.; Wu, B.; Bo, C.; Yin, P.
J. Phys. Chem. C 2020, 124 (18), 10201–10208

Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates
Maquilón, C. ; Limburg, B.; Laserna, V.; Garay-Ruiz, D.; González-Fabra, J.; Bo, C.; Martínez Belmonte, M.; Escudero-Adán, E. C.; Kleij, A. W.
Organometallics 2020, 39 (9), 1642-165


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

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



ioChem-BD unchained: Scientific Data includes the Open Source platform as Recommended Data Repository

The Beauty of Confined Water