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Review on Catalytic Water Oxidation Published in Adv. Organomet. Chem.

March 15, 2016

I have contributed with a review to the 65th volume of Advances in Organometallic Chemistry, a book series published by Elsevier, edited by Prof. Pedro Pérez. My contribution, which is already available on-line, focuses on a selection of computational studies, mostly based on DFT methods, on homogeneous metal-catalyzed water oxidation. This reaction is a key component of artificial photosynthesis devices, which allow to produce oxygen and hydrogen from water by means of sunlight energy. Hydrogen is thereafter used as solar fuel to generate electric power. This energy scheme has a high expanding potential in the field of renewable energy sources. Over the last two decades, theoretical studies on this catalytic process have provided useful insight into the redox chemistry involved in the generation of the active species and the mechanism of the key step, namely the formation of the O-O bond.


Ainara Nova is awarded with a FRIPRO Young Talent grant

January 11, 2016

Ainara Nova, CTCC postdoc researcher at Oslo, has been awarded with a FRIPRO Young Talent grant. The funds of this grant (7,000,000 NOK, ca. 800,000 USD) will be used to support an ambitious research project aimed at carbon dioxide functionalization, including reduction to formic acid and synthesis of new polymers. This project is based on a combined theoretical-experimental approach and involves collaborations with national (Profs. Tilset @ UiO and LeRoux @ UiB) and international (Prof. Hazari @ Yale University, USA) partners.


Laia Vilella gained her PhD degree!

December 21, 2015

Laia Vilella got her PhD degree under my co-supervision shared with Prof. Lledós (UAB). The defence took place in Bellaterra (Spain) on December 11th 2015. The thesis was entitled Elucidating Reaction Mechanisms for Metal-Catalyzed Oxidations, with results published in Dalton Transactions and the Journal of the American Chemical Society. The tribunal, including Dr. Comas-Vives, Shafir and Prof. Sola (president) awarded the thesis with the maximum qualification. Laia is now leaving to the Stanford University (USA) for a postdoctoral position in the group of Prof. Nørskov.


Computational and experimental design of new palladium indenyl cross-coupling catalysts

May 07, 2015

In collaboration with the group of Prof. Hazari at Yale (USA), we have developed a new palladium catalyst based on the 1-tert-butyl-indenyl ligand. This complex has two key properties: 1) Fast activation by formal reduction to Pd(0)-L (L = NHC) and 2) Endoergic dimerization. Both features enhance catalytic activity and robustness, which are amongst the highest reported to date. This catalyst is already commercially available from Strem Chemicals, Aspira Scientific and Sigma-Aldrich. More detailed information is available from this article recently published in ACS Catalysis.


Research stay at the group of Carme Rovira (University of Barcelona)

January 11, 2015

With the aim of promoting my current Marie Curie project on catalytic water oxidation, I did a short research stay of 3 months at the University of Barcelona (UB). I was in the group of Carme Rovira, where I learned the fundamentals of molecular dynamics methods applied to the simulation of solvation structures. Several methods, including MM (AMBER), QM (CPMD) and QM/MM (CPMD-GROMOS), were used. During this time I also gave an invited talk at the Symposium in honor of Odile Eisenstein (17/11/14; Montpellier, France) and two Department seminars at the UB and UAB Universities (12/14; Barcelona, Spain). The costs of this stay were funded by the UiO energy initiative.