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Computational modelling of polyoxometalates: progress on accurate NMR characterization and reactivity
European Mention
Author: Magdalena Pascual Borràs
Supervisors: Dr.Xavier Lopez, Dr. Antonio Rodríguez Fortea, 2017
Electronic structure calculations on extended metal atom chains Insights on structural, magnetic and transport properties
European Mention
Author: Mariano Alejo
Supervisors: Coen de Graaf, Xavier López, 2017
High Nuclearity Polyoxometalates as Water Oxidation Catalysts: From Experiments to Theory
European Mention
Author: Joaquin Soriano López
Supervisors: José Ramón Galán Mascarós,Josep Maria Poblet, 2016
Spin-Crossover beyond the traditional Fe(II) complexes: ab initio study of spin state stability in complexes with Mn, Ni and Ru
European Mention
Author: Gerard Alcover Fortuny
Supervisors: Rosa Caballol Lorenzo, Coen de Graaf, 2016
Elucidating deactivation and reaction paths of photosensitive organic systems through computational methods
European Mention
Author: Josep Casellas soler
Supervisor: María del Mar Reguero de la Poza, 2016
From mononuclear to dinuclear: magnetic properties of transition metal complexes
European Mention
Author: Sergi Saureu Artesona
Supervisors: Coen de Graaf, Vincent Robert, 2016
Theoretical study on the mechanism of photochromism, photomagnetism and luminescence in organic compounds
European Mention
Author: Pedro J. Castro Peláez
Supervisor: Mar Reguero, 2015
Computations on endohedral metallofullerenes: characterization, properties and growth
European Mention
Author: Marc Mulet Gas
Supervisors: Josep Maria Poblet, Antonio Rodríguez-Fortea, 2015
Transition Metal Carbides as Active Phase and as Support in Catalysis: Insights From First Principles Theoretical Modelling
European Mention
Author: Gian Giacomo
Supervisors: Josep M. Ricart, Francesc Illas, 2014
Computations on Fullerenes: Finding Rules, Identifying Products and Disclosing Reaction Paths
European Mention
Author: Núria Alegret Ramón
Supervisors: Josep Maria Poblet,Antonio Rodríguez-Fortea, 2014