Research group


Our research deals with the application of computational chemistry methods to a variety of subjects. In most cases, we work in close collaboration with experimental groups both at ICIQ and at other institutions. Research topics fall into three main categories:

  • Structure and reactivity of organometallic compounds and homogeneous catalysis-related issues, such as characterisation in-silico of reactive intermediates, elucidation of reaction mechanisms, origin of the chemo-, regio- and enantioselectivity, ligand effects, ligand design and structure-selectivity relationships.
  • Supramolecular Chemistry: structure of host-guest systems, assessment of non-bonding interactions and supramolecular catalysis.
  • Polyoxometalates (POMs): electronic structure, mechanisms of catalytic oxidation reactions, dynamic structure of cations and solvent water molecules around and inside POMs.

We have led the development of a new Web interface,, designed to manage computational chemistry results and to facilitate research and data mining.

Topics addressed

  • Structure and reactivity of organometallic compounds
  • Structure of host-guest systems
  • Polyoxometalates
  • Big data storage and management


Crystallizing elusive chromium polycations
Wang, L.B. Fullmer, N.A.G. Bandeira, S. Goberna-FerrĂłn, L.N. Zakharov, C. Bo, D.A. Keszler and M. Nyman.
Chem 2016, DOI: 10.1016/j.chempr.2016.11.006.

Simulating the Favourable Aggregation of Monolacunary Keggin Anions
Stefano Artin Serapian and Carles Bo
Phys. Chem. B 2016, DOI: 10.1021/acs.jpcb.6b10387.

Self-Assembly of Uranyl–Peroxide Nanocapsules in Basic Peroxidic Environment
Pere MirĂł, Bess Vlaisavljevich, Adria Gil, Peter C. Burns, May Nyman, Carles Bo
Chem. Eur. J. 2016, 22, 8571 – 8578.

Direct Observation of the Formation Pathway of [Mo132] Keplerates
Subharanjan Biswas, Dolores Melgar, Amitava Srimany, Antonio RodrĂ­guez-Fortea, Thalappil Pradeep, Carles Bo, Josep M. Poblet, and Soumyajit Roy
Inorg. Chem 2016, 55, 8285−8291.

Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone-Cyclotriveratrylene Self-Assembled Capsules
Huerta, S. A. Serapian, E. Santos, E. Cequier, C. Bo, J. de Mendoza
Chem. Eur. J. 2016, 22, 13496-13505.

Polynuclear Gold [AuI]4, [Au ]8, and Bimetallic [AuI4AgI] Complexes: C-H Functionalization of Carbonyl Compounds and Homogeneous Carbonylation of Amines
Smirnova, J. M. Muñoz Molina, A. Johnson, N. A. G. Bandeira, C. Bo, A. M. Echavarren
Angew. Chem. Int. Ed. 2016, 55, 7487-7491.

Hierarchical Self-Assembly of Polyoxometalate-Based Hybrids Driven by Metal Coordination and Electrostatic Interactions: From Discrete Supramolecular Species to Dense Monodisperse Nanoparticles
Izzet, B. Abécassis, D. Brouri, M. Piot, B. Matt, S. A. Serapian, C. Bo, A. Proust
Am. Chem. Soc. 2016, 138, 5093-5099.

Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand
Korom, E. Martin, S. A. Serapian, C. Bo, P. Ballester
Am. Chem. Soc. 2016, 138, 2273-2279.