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
Programmer:
Moisés Àlvarez Moreno
Group Administrative Coordinator:
Núria Vendrell
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
‘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
MORE PUBLICATIONS
‘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
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
Joan González Fabra
October 9th, 2018
Universitat Rovira i Virgili
‘Computational Design of Catalysts for Carbon Dioxide Recycling’
Features
ioChem-BD helps authors of Wiley journal to share their data
http://www.iciq.org/wiley-journal-and-iochem-bd-partner-up/
Unveiling intermediates
http://www.iciq.org/unveiling-intermediates/