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Catalytic CO2 Cycloaddition with Epoxides into Cyclic Carbonates: Synergies from Computational to Experimental Studies
European Mention
Author: MD Bin Yeamin
Supervisor: Dr. Mar Reguero and Dr. Anna M. Masdéu, 2021
Computations on Endohedral Metallofullerenes: Functionalization, Substitution, M-M Bonding and Properties
European Mention
Author: Marc Alías Rodríguez
Supervisor: Dr. Coen de Graaf, 2021
Theoretical Study of Polyoxovanadates: Analysis of Structural, Magnetic and Transport Properties
European Mention
Author: Almudena Notario Estevez
Supervisor: Dr. Toni Rodríguez-Fotea, 2021
Computations on Endohedral Metallofullerenes: Functionalization, Substitution, M-M Bonding and Properties
European Mention
Author: Antonio Moreno Vicente
Supervisor: Dr. Toni Rodríguez-Fotea, 2021
Theoretical study of the excited state lifetime by ligand modifications and the vibrational anharmonicity for Fe(II) and Ru(II) complexes
European Mention
Author: Jianfang Wu
Supervisor: Dr.Coen de Graaf, 2020
New horizons in computational modeling of polyoxometalates
European Mention
Author: Albert Solé Daura
Supervisors: Dr.Jordi Carbó,Dr.Josep Maria Poblet, 2020
Computational Modeling to Explore Unconventional Reactivity Patterns in C-H Activation and Boron Chemistry
Author: Diego García López
Supervisors: Dr.Jordi Carbó, Dra.Elena Fernàndez, 2018
DFT Studies on Polyoxopalladates and Polyoxometalate-surface Composites:From Structure to Catalysis
Author: Zhongling Lang
Supervisors: Dr.Anna Clotet Romeu, Dr.Josep Maria Poblet, 2017
Computations on fullerenes: characterization,reactivity and growth
European Mention
Author: Laura Abella Guzman
Supervisors: Dr.Antonio Rodríguez, Dr. Josep Maria Poblet, 2017
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