From the beginning to the end of the PhD thesis
In 1999 I started the research activity within the group of Elementary Reaction Dynamics of the Department of Physical Chemistry of the University of Barcelona (UB) with the completion of a master's degree focused on the theoretical study of the reactivity of the N + NO system. In particular, I developed new potential energy surfaces (SEP) from ab initio calculations. From these surfaces, I performed studies of the dynamics of these systems using different methodologies (quasi-classical and quantum). In 2004, we formed the Surface Reactions Group in the same department of the UB. This new line of research was born with the aim of studying gas-surface reactions of technological interest that allow the development of new materials for industrial use. This new line of research is focused on the description of the interaction of atoms and / or molecules in gas phase with different surfaces by means of ab initio methods to subsequently carry out kinetic and dynamic studies that provide data on the catalytic behaviour of these surfaces or coatings. Thus, from the PhD thesis work entitled 'Estudio teórico de reacciones en fase gas y gas-superficie de interés atmosférico y tecnológico', derived from these two lines of research I obtained the doctor degree with the maximum grade (sobresaliente 'cum laude') in June 2007.
Post-doctoral studies
Afterward and until 2013 when I became Serra Hunter Associate Professor in the Department of Physical Chemistry of the UB, I continued the collaboration with the two research groups of the UB mentioned above and I have also made several post-doctoral stays:
- in the group of Theoretical Chemistry of the Università di Siena (Italy) to deepen in the time-dependent quantum methods and their application to important reactions in atmospheric chemistry, combustion processes and astrophysics and in the study of the dynamics of reactions with non-adiabatic effects.
- at the Institut des Sciences Moleculàires of the Université de Bordeaux (France) in order to develop new force fields and analytical SEPs of atom / molecule-surface systems.
- at the Donostia International Physics Center (DIPC) and the Materials Physics Center (CSIC / UPV) (San Sebastián) in order to deepen in the development of analytical potential energy surfaces of the type Flexible Periodic London-Eyring-Polanyi -Sato (FPLEPS).
- at the Istituto di Metodologie Inorganiche e dei Plasmi of the CNR in Bari (Italy) to develop force fields for the study of the interaction of O / O2, H / H2, CO2 with b-cristobalite.
Projects, contracts, publications, congresses and theses directed
In all this time I have participated in 5 international projects, in 9 national projects, in 16 regional projects and in 3 of the UB. I have been co-principal researcher (IP2) in two Spanish Government National Plan Project (Retos de la Sociedad) and of two projects with private companies. The activities developed within the framework of the projects, in which I participated, have derived in the publication of ca. 70 articles in journals indexed in the JCR and a book chapter. I have participated in 26 international and 11 national congresses or meetings. Moreover, I have been a member of the organizing committee of 3 international congresses. Currently, I am the supervisor of two PhD theses and two MSc that will be added to the two PhD theses and the three MSc that I have already supervised.
