Prof. Carles Bo
Group Leader:
Carles Bo
Group Administrative Coordinator:
Núria Vendrell
Postdoctoral Researchers:
Mireia Segado / Enric Petrus (from November)
PhD Students:
Enric Petrus (until November) / Diego Garay / Alba Villar (Prof. Kleij group) / Jordi Buils / Marco Nicaso (Prof. Llobet group)
Summer fellow
Berta Bori
System Manager:
Martín Gumbau González
Programmer:
Moisés Àlvarez Moreno
ICIQ’s Digitalization Technician in training:
Aleix Mariné
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
New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited
Garay-Ruiz, D.; Álvarez-Moreno, M.; Bo, C.; Martínez-Núñez, E.
ACS Phys. Chem Au 2022, 2 (3), 225–236
Grafting of Anionic Decahydro-Closo-Decaborate Clusters on Keggin and Dawson-Type Polyoxometalates: Syntheses, Studies in Solution, DFT Calculations and Electrochemical Properties
Diab, M.; Mateo, A.; El Cheikh, J.; El Hajj, Z.; Haouas, M.; Ranjbari, A.; Guérineau, V.; Touboul, D.; Leclerc, N.; Cadot, E.; Naoufal, D.; Bo, C.; Floquet, S.
Molecules 2022, 27 (22), 7663
Computational Prediction of Speciation Diagrams and Nucleation Mechanisms: Molecular Vanadium, Niobium, and Tantalum Oxide Nanoclusters in Solution
Petrus, E.; Segado-Centellas, M.; Bo, C.
Inorg. Chem. 2022, 61 (35), 13708–13718
MORE PUBLICATIONS
Mechanistic insights of molecular metal polyselenides for catalytic hydrogen generation
Elliott, A.; McAllister, J.; Masaityte, L.; Segado-Centellas, M.; Long, D. L.; Ganin, A. Y.; Song, Y. F.; Bo, C.; Miras, H. N.
Chem. Commun. 2022, 58, 6906-6909
Chemical reaction network knowledge graphs: the OntoRXN ontology
Garay-Ruiz, D.; Bo, C.
Cheminformatics 2022, 14, 29
Unparalleled selectivity and electronic structure of heterometallic [LnLn′Ln] molecules as 3-qubit quantum gates
Maniaki, D.; Garay-Ruiz, D.; Barrios, L. A. Martins, D. O. T. A.; Aguilà, D.; Tuna, F.; Reta, D.; Roubeau, O.; Bo, C.; Aromí, G.
Chem. Sci. 2022
Domino Synthesis of Bicyclic 3,5-Anhydro Furanose Mimics Using a Binary Al(III) Complex/Halide Catalyst
Qiao, C.; Villar-Yanez, A.; Garay-Ruiz, D.; Benet Buchholz, J.; Bo, C.; Kleij, A. W.
ACS Catal. 2022, 12, 5464–5469
Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity
Garay-Ruiz, D.; Zonta, C.; Lovat, S.; González-Fabra, J.; Bo, C.; Licini, G.
Inorg. Chem. 2022
Predicting the Solubility of Inorganic Ions Pairs in Water
Rahman, T.; Petrus, E.; Segado, M.; Martin, N. P.; Palys, L. N.; Rambaran, M. A.; Ohlin, C. A.; Bo, C.; Nyman, M.
Angew. Chem. Int. Ed. 2022, e202117839
Cascade Transformation of Carbon Dioxide and Alkyne-1,n-diols into Densely Substituted Cyclic Carbonates
Li, X.; Villar-Yanez, A.; Ngassam Tounzoua, C.; Benet-Buchholz, J.; Grignard, B.; Bo, C.; Detrembleur, C.; Kleij, A. W.
ACS Catal. 2022, 12, 2854–2860
New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited
Garay-Ruiz, D.; Álvarez-Moreno, M.; Bo, C.; Martínez-Núñez, E.
ACS Phys. Chem Au 2022
Ni-Catalyzed Decarboxylative Silylation of Alkynyl Carbonates: Access to Chiral Allenes via Enantiospecific Conversions
Guo, K.; Zeng, W.; Villar-Yanez, A.; Bo, C.; Kleij, A. W.
Org. Lett. 2022, 24 (2), 637–641
Projects
COMPSUSCHEM
Computational sustainable chemistry
Ministerio de Ciencia e Innovación | Ref: PID2020-112825RB-100 | Proyectos I+D – Retos
Beatriu de Pinós Grant
AGAUR | Ref: 2019BP00190
SGR (AGAUR)
2021 SGR 01257
Theses Supervised
Enric Petrus
November 10, 2022
Universitat Rovira i Virgili
Development and mechanistic study of Single Sites in 2D-Covalent Organic Frameworks for CO2 Electroreduction
Features
ICIQ alumnus Pere Miró awarded with a NSF Career Award
https://www.iciq.org/iciq-alumnus-pere-miro-awarded-with-a-nsf-career-award/
ACS recommends ioChem-BD
https://www.iciq.org/acs-recommends-iochem-bd/