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
Programmer:
Moisés Àlvarez Moreno
Visitors:
Albert Masip (Jan. – May) / Liudvika Masaitye
Summary
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 ioChem-BD.org platform.
Publications
‘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
MORE PUBLICATIONS
‘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
Projects
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’
Features
ioChem-BD highlighted by ERC
http://www.iciq.org/iochem-db-highlighted-by-erc/
Fine tuning for clean energy
http://www.iciq.org/fine-tuning-for-clean-energy/