The Research Group at Universitat Autònoma de Barcelona – Spain



The AQUACHEM team at the Universitat Autònoma de Barcelona (UAB) is part of the Departament de Química. The group consists of 4 permanent staff:


r                 Agustí Lledós (Professor, team leader)

r                 Feliu Maseras (Associate Professor)

r                 Mariona Sodupe (Associate Professor)

r                 Gregori Ujaque (Researcher)


In addition, the group includes at the moment 4 doctoral students and 1 postdoctoral researcher with financial support from public institutions. Spanish and foreign graduates, PhD and postdoctoral students also periodically visit the group on the basis of several bilateral programs and collaborative linkages.


The main idea that guides the research carried out by the group is the application of the methods of computational chemistry to transition metal systems, performing calculations in model systems which resemble as much as possible the real systems.


Besides the project which is financed by this MCRTN, the group is involved in the following additional research areas:



r                 Organometallic chemistry reactivity, specifically sigma bond activation and C-C coupling reactions.

r                 Transition metal complexes containing dihydrogen and hydride ligands. Hydrogen bonding interactions, acid-base properties.

r                 Structure and reactivity of bimetallic complexes. Compound with a Pt2S2 core.

r                 Computational modelling of homogeneous catalysis. Asymmetric dihydroxylation of olefins and sulphide oxidations. Optimisation of ligands in asymmetric catalysis.


The above projects are carried out in collaboration with experimental and theoretical groups in many other countries (Spain, France, Italy, UK, Russia, USA). Financial support of these projects is provided by the Catalan and Spanish Departments of Research and the European Commission.