Research lines


Our research group applies quantum chemical methods combined with other computational techniques to analyze the structure and reactivity of several chemical systems. At present, our computational chemistry group is working in three main research lines.

a)    Metal cations in Alzheimer’s disease


Transition metal ions such as Fe3+, Cu2+ and Zn2+ have been found in high concentrations in Alzheimer’s disease plaques, thereby suggesting that the aggregation of beta amyloid peptide (A?) could be mediated by some of these essential ions. On the other hand, there are evidences that the interaction of A? with redox active metal ions such as Cu2+ can lead to the formation of reactive oxygen species (ROS).The main goals in this area are the definition of efficient computational protocols that combine quantum chemical methods with homology modelling techniques to construct plausible models of metal cations interacting with Ab at different pH (click here to download models). Moreover, we apply quantum chemical calculations to study the reaction mechanisms for the formation of ROS and use computational tools to design chelating compounds with suitable pharmacokinetic properties for their potential use in the Alzheimer's disease.

J. Am. Chem. Soc., 2011, 133 (38), pp 15008–15014,

J. Phys. Chem. B, 2014, 118 (18): pp. 4840-4850.

 Figure 1. Three-dimensional models of Cu2+-Abeta(1-16). 




b)    Surface-Induced Chemical Evolution in Space and Earth. Astrochemistry and Prebiotic Chemistry

Life arose in Earth about 4 million years ago and it essentially contained gases, water, diluted molecules and rocks. Thus, a set of events leading to the emergence of biosystems capable to self-replicate and evolve giving rise to the origin of life took place. The sequential events associated with the origin of life are linked to a chemical evolution that goes from the formation of essential biomolecules to the emergence of biological macrostructures. In this sequence the chemistry of cosmos must also be accounted for. We live in a universe filled by molecules that could seed the primordial Earth trough the entrance of asteroidal bodies. There is evidence that naturally-occurring surfaces present both in the universe (e.g., silicates and ices) and in the primitive Earth (e.g., silica-based materials and TiO2) play an important role in the increase of the molecular complexity. This research line addresses the study of chemical evolution processes occurring on these surfaces by means of both cluster and periodic approaches and employing both static and dynamic calculations. We are particularly interested in two type of processes: i) formation of essential molecules in space such as H2, H2O and complex organic molecules (COMs) on inorganic materials present in space; and ii) adsorption, formation and reactivity of molecular building blocks on mineral surfaces. Line led by Albert Rimola and Mariona Sodupe.

Figure 2. H2 formation on the (010) periodic (Mg,Fe)2SiO4 surface.

Chem. Commun., 2016, 52, 6873.


 c)    Selectivity of Grubbs-Hoveyda catalysts in olefin metathesis

Metathesis reactions are considered one of the reactions that have mostly revolutionized organic synthesis in the last 50 years. Of all known varieties, one of the most useful for the synthesis of pharmaceuticals and natural products is the closing metathesis reaction of both diene ring and enin.
We aim to get a good understanding of the factors that determine the catalytic activity of Grubbs-Hoveyda catalysts, to predict their selectivity and, eventually, design new catalysts that can drive the reaction towards the formation of a desired product.  

Figure 3. DFT Mechanistic Study on Diene Metathesis Catalyzed by Ru-Based Grubbs–Hoveyda-Type Carbenes.

Chemistry - A European Journal, 16,  24, 7331–7343, 2010

Campus d'excel·lència internacional U A B