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- Towards more sustainable catalysis: Experimental and computational insights on supported single-atom and single-cluster catalysts
Author: Jie Pan
Supervisor: Dr. Cyril Godard, Dr. Josep Manel Ricart Pla, 2025, [TDX]
- Endohedral Actinidofullerenes: Carbon-Metal Interactions and Rare Earth Metal-Metal Bonding
Author: Yannick Roselló Marín
Supervisor: Dr. Antoni Rodríguez-Fortea and Dr. Josep M. Poblet Rius, 2024, [TDX] - A Dynamical Perspective of the Environment in the Electronic Properties of Polyoxometalates. Accounting for Aggregation in Quantum Mechanical Calculations
Author: Albert Masip Sánchez
Supervisor: Dr. Xavier López Fernández and Dr. Josep M. Poblet Rius, 2024, [TDX] - Intermolecular energy and electron transfer by Non-Orthogonal Configuration Interaction
Author: Aitor Sánchez Mansilla
Supervisor: Dr. Coen de Graaf, 2024 [TDX]
- Efficient catalysts for water oxidation: synthesis, characterization and computational studies
Author: Khalid Azmani
Supervisor: Dr. Josep M Poblet and Dr. Jose Ramon Galán Mascarós, 2023 [TDX]
- Computational analysis of the catalytic and ferroelectric properties of polyoxometalates
Author: Fei Wang
Supervisor: Dr. Josep M Poblet and Dr. Coen de Graaf, 2022
[TDX]
- Nucleophilic boryl motifs and alpha-borylcarbanions:reactivity and trends
European Mention
Author: Ricardo Maza
Supervisor: Prof. Elena Fernández and Prof. Jordi Carbó, 2021
[TDX]
- 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
[TDX]
- Beyond the static description of the electronic structure:Excited state dynamics in transition metal complexes and organic compounds
European Mention
Author: Marc Alías Rodríguez
Supervisor: Dr. Coen de Graaf, 2021
[TDX]
- Theoretical Study of Polyoxovanadates: Analysis of Structural, Magnetic and Transport Properties
European Mention
Author: Almudena Notario Estevez
Supervisor: Dr. Coen de Graaf and Dr. Xavier López, 2021
[TDX]
- Computations on Endohedral Metallofullerenes: Functionalization, Substitution, M-M Bonding and Properties
European Mention
Author: Antonio Moreno Vicente
Supervisor: Dr. Toni Rodríguez-Fotea, 2021
[TDX]
- 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
[TDX]
- New Horizons in Computational Modeling of Polyoxometalates: Biological Activity, Energy Storage and Sustainable Catalysis
European Mention
Author: Albert Solé Daura
Supervisors: Dr. Jordi Carbó,Dr. Josep Maria Poblet, 2020
[TDX]
- Computational Modeling to Explore Unconventional Reactivity Patterns in C-H Activation and Boron Chemistry
Author: Diego García López
Supervisors: Dr.Jordi Carbó, Dr. Elena Fernàndez, 2018
[TDX]
- Computational modelling of polyoxometalates: progress on accurate NMR characterization and reactivity
European Mention
Author: Magdalena Pascual Borràs
Supervisors: Dr. Xavier López, Dr. Antonio Rodríguez Fortea, 2017
[TDX] - Electronic structure calculations on extended metal atom chains Insights on structural, magnetic and transport properties
European Mention
Author: Mariano Alejo Spivak
Supervisors: Dr. Coen de Graaf, Dr. Xavier López, 2017
[TDX] - Computations on Fullerenes: Characterization, Reactivity and Growth
European Mention
Author: Laura Abella Guzman
Supervisors: Dr. Antonio Rodríguez Fortea, Dr. Josep Maria Poblet, 2017
[TDX]
- From mononuclear to dinuclear: magnetic properties of transition metal complexes
European Mention
Author: Sergi Saureu Artesona
Supervisors: Dr. Coen de Graaf, Dr. Vincent Robert, 2016
[TDX] - Elucidating deactivation and reaction paths of photosensitive organic systems through computational methods
European Mention
Author: Josep Casellas soler
Supervisor: Dr. María del Mar Reguero de la Poza, 2016
[TDX] - 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: Dr. Rosa Caballol Lorenzo, Dr. Coen de Graaf, 2016
[TDX] - High Nuclearity Polyoxometalates as Water Oxidation Catalysts: From Experiments to Theory
European Mention
Author: Joaquin Soriano López
Supervisors: Dr. José Ramón Galán Mascarós, Dr. Josep Maria Poblet, 2016
[TDX]
- Computations on endohedral metallofullerenes: characterization, properties and growth
Author: Marc Mulet Gas
Supervisors: Dr. Josep Maria Poblet, Dr. Antonio Rodríguez-Fortea, 2015
[TDX]
- Theoretical study on the mechanism of photochromism, photomagnetism and luminescence in organic compounds
Author: Pedro J. Castro Peláez
Supervisor: Dr. Mar Reguero, 2015
[TDX]
- Electronic Effects Governing the Redox Properties of Polyoxometalates
Author: Pablo A. Aparicio
Supervisors: Dr. Xavier López, Dr. Josep M. Poblet, 2014
[TDX]
- Insights into the Structure and Reactivity of Early and Late TM-substituted Polyoxometalates
Author: Pablo Jiménez Lozano
Supervisors: Dr. Josep Maria Poblet, Dr. Jorge Juan Carbó, 2014
[TDX]
- Computations on Fullerenes: Finding Rules, Identifying Products and Disclosing Reaction Paths
Author: Núria Alegret Ramón
Supervisors: Dr. Josep Maria Poblet, Dr. Antonio Rodríguez-Fortea, 2014
[TDX]
- Transition Metal Carbides as Active Phase and as Support in Catalysis: Insights From First Principles Theoretical Modelling
Author: Gian Giacomo
Supervisors: Dr. Josep M. Ricart, Dr. Francesc Illas, 2014
[TDX]
- Local interactions in magnetic and ferroelectric materials: magnetic and vibronic couplings
Author: Abdul Muizz Pradipto
Supervisor: Dr. Ria Broer, Dr. Coen de Graaf, 2013
[TDX]
- Nucleophilic versus Electrophilic Boryl Moieties: Activation and Application in Catalysis
Author: Jéssica Cid Torta
Supervisors: Dr. Fernández Gutiérrez Maria Elena , Dr. Carbó Martin Jorge Juan, 2013
[TDX]
- Estudio Teórico de la Interacción entre Oxígeno Molecular y Complejos Biomiméticos de Metales de Transición
Author: Jhon Enrique Zapata Rivera
Supervisors: Dr. Rosa Caballol Lorenzo, Dr. Carmen Jiménez Calzado, 2013
[TDX]
- Computational Modelling of Polyoxometalates Adsorbed on Metallic Surfaces
Author: Xavier Aparicio Anglès
Supervisors: Dr. Clotet Romeu Anna, Dr. Poblet Rius Josep Maria, 2013
[TDX]
- Modeling of Homogeneous Catalysis: From DFT to QSPR Approaches
Author: Sonia Aguado Ullate
Supervisor: Dr. Carbó Martin Jorge Juan, 2012
[TDX]
- Beyond Jablonski diagrams in organic systems: ab intio studies of substituted benzene derivatives
Author: Mireia Segado Centellas
Supervisor: Dr. Mar Reguero, 2011
[TDX]
- Theoretical study of magnetic and conducting properties of transition metal nanowires
Author: Zahra Tabookht
Supervisor: Dr. Xavier López, Dr. Coen de Graaf, 2011
[TDX]
- Theoretical description of electronic excitations in extended systems: beyond the static material model
Author: Alex Domingo
Supervisor: Dr. Coen de Graaf, 2011
[TDX]
- Zero-field anisotropic spin Hamiltonians in first-row transition metal complexes: Theory, models and applications
Author: Rémi Maurice
Supervisor: Dr. Coen de Graaf; Dr. Nathalie Guihéry, 2011
[TDX]
- Electronic Structure and Reactivity of Endohedral Fullerenes
Author: Ramón Valencia Maturana
Supervisors: Dr. Josep Maria Poblet, Dr. Antonio Rodríguez-Fortea, 2011
[TDX]
- Theoretical studies on transition metal-substittuted polyoxometalates: electronic structure and reactivity
Author: Nadya S. Antonova
Supervisors: Dr. Josep Maria Poblet, Dr. Jorge Juan Carbó, 2011
[TDX]
- Assembly and properties of polyoxometalates: a theoretical point of view
Author: Laia Vilà Nadal
Supervisors: Dr. Josep Maria Poblet Rius, Dr. Antonio Rodríguez-Fortea, 2011
[TDX]
- Ab initio insight into the organic photochemical diversity: Non-radiative decay in uracil and derivatives and intramolecular charge transfer mechanisms in the benzonitrile family.
Author: Yannick Mercier
Supervisor: Dr. M. Reguero, 2011
[TDX]
- The calculation of the thermal dependency of the magnetic susceptibility in extended systems with ab initio electronic structure parameters
Author: Igor Negodaev
Supervisor: Dr. Coen de Graaf, Dr. Rosa Caballol, 2011
[TDX]
- Estudi de l'acoblament magnètic en complexos heterometal·lics amb lligands pont oxamido, oxamato, tiooxalato i anàlegs
Author: Núria Queralt i Rosinach
Supervisor: Dr. Rosa Caballol Lorenzo, Dr. Coen de Graaf, 2010
[TDX]
- Modelling Au catalyst from bulk to nanoscale
Author: Alberto Roldán Martínez
Supervisors: Dr. Josep M. Ricart, Dr. Francesc Illas Riera, 2010
[TDX]
- Estudi Teòric de Propietats espectrocòpiques i electroquímiques de polioxometal·lats amb metalls de transició dels Grups VI-IX
Author: Susana Romo del Amo
Supervisors: Dr. Josep M. Poblet, Dr. Coen de Graaf, 2009
[TDX]
- Catalytic Ammonia Oxidation on Noble Metal Surfaces: A Theoretical Study
Author: Gerard Novell Leruth
Supervisors: Dr. Josep M. Ricart, Dr. Javier Pérez Ramírez, 2008
[TDX]
- Organic Molecules On Metal Surfaces: Forecasting Structures And Spectra
Author: Benjamí Martorell Masip
Supervisor: Dr. Anna Clotet, 2008
[TDX]
- Charge disproportionation in transition metal oxides
Author: Aymeric Sadoc
Supervisor: Dr. R. Broer, Dr. C. de Graaf, 2008
[TDX]
- Aplicación de la teoria del funcional de la densidad a la adsorción de moléculas sobre superficies y electrodos metálicos
Author: Alfred Gil Arranz
Supervisor: Dr. Josep Manuel Ricart, Dr. Anna Clotet, 2007
[TDX]
- Aplicación del método DDCI al estudio de sistemas radicalarios y mecanismos de reacción
Author: Elena Rodríguez Balada
Supervisor: DR. Mª del Mar Reguero de la Poza, Dr. Rosa Caballol, 2006
[TDX]
- Estudio teórico de la adsorción y reactividad de especies nitrogenadas sobre superficies metálicas
Author: Francisco Ample Navarro
Supervisor: Dr. Anna Clotet, Dr. Josep Manel Ricart Pla, 2005
[TDX]
- Determinación ab initio de parámetros de estructura electrónica en óxidos de metales de transición
Author: Esther Bordas Casas
Supervisor: Dr. Rosa Caballol, Dr. Coen de Graaf, 2005
[TDX]
- Estudio AB initio de mecanismos de reacción en sistemas moleculares fotosensibles
Author: Isabel Gómez Lara
Supervisor: Dr. Mª del Mar Reguero de la Poza, 2005
[TDX]
- Modelling unsaturated hydrocarbons on metals: towards understanding catalytic processes
Author: Ana Valcárcel Ortí
Supervisor: Dr. Josep Manuel Ricart, Dr. Anna Clotet, 2005
[TDX]
- Theoretical Characterization of Metallofullerenes
Author: Josep Maria Campanera Alsina
Supervisor: Dr. Josep Poblet Rius, 2005
[TDX]
- DFT Study of titanium cubane and molybdenum sulphide compounds
Author: Jose-Manuel Gracia Budria
Supervisor: Dr. Jose Pedro Sarasa, Dr. Josep Poblet Rius, 2004
[TDX]
- Propiedades electrónicas y magnéticas en Polioxometalatos de Lindqvist y de Keggin
Author: Joan-Miquel Maestre Horcajo
Supervisor: Dr. Josep Maria Poblet Rius, 2003
[TDX]
- Theoretical Study of the Basicity and the Redox Properties of Heteropolyanions
Author: Xavier Lopez Fernandez
Supervisors: Dr. Josep Maria Poblet, Dr. Carles Bo, 2003
[TDX]
- Análisis de las contribuciones físicas al acoplamiento en sistemas binucleares de Cu(II)
Author: Jesús Cabrero Albero
Supervisor: Dr. Rosa Caballol Lorenzo, 2002
[TDX]
- Theoretical insights into the chemistry of organometallic compounds with C2 pi-ligands: alkenes and alkynes.
Author: Jorge Juan Carbó Martin
Supervisor: Dr. Agusti LLedós Falcó, Dr. Carles Bo Jané, 2002
[TDX]
- Theorical study of the adsorption of CO on transition metal surfaces: unraveling the effects that govern frequency shifts
Author: Daniel Curulla Ferré
Supervisor: Dr. Anna Clotet, Dr. Josep Manel Ricart Pla, 2001
[TDX]
- Estudio teórico de la reactividad de moléculas nitrogenadas sobre superficies metálicas
Author: Francisco Ample Navarro
Supervisor: Josep Manuel Ricart; Anna Clotet, 2005
[TDX]
- Predicció de constants d'acoblament magnètic en compostos dinuclears de metalls de transició
Author: Antonio Rodriguez Fortea
Supervisor: Dr. Pere Alemany Cahner, 2001
[TDX]
- Local excitations and magnetism in late transition metal oxides
Author: Coen de Graaf
Supervisor: Dr. W. C. Nieuwpoort, Dr. H. B. Broer-Braam, 1998
[TDX]
- Determinación ab-initio de transiciones energéticas. Método DDCI
Author: Víctor-Manuel García Taravilla
Supervisor: Dr. Rosa Caballol Lorenzo, 1997
[TDX]
- Diferencias de energía entre estados de alto y bajo espin en sistemas polirradicalarios
Author: Òscar Castell Marcos
Supervisor: Dr. Rosa Caballol Lorenzo, 1996
[TDX]
- Simulació de l'entorn en l'estudi teòric de processos de quimisorció sobre metalls amb models finits
Author: Joan Torras Costa
Supervisor: Dr. Jose Manuel Ricart Pla, 1996
[TDX]
- Anàlisi OVB de la correlació electrònica. Aplicació a sistemes model.
Author: Anna M. Clotet Romeu
Supervisor: Dr. Josep Manel Ricart Pla, 1993
[TDX]
- Análisis de la densidad electrónica en sistemas con metales de transición
Author: Carles Bo i Jané
Supervisor: Dr. Josep Maria Poblet Rius, 1992
[TDX]
- Estudios conformacionales de dímeros peptídicos por métodos teóricos
Author: Yolanda Fernández Caparrós
Supervisor: Dr. Jose Manuel Ricart Pla, Dr. Juan José Pérez González, 1992
[TDX]
- Isomerizaciones y fragmentaciones de cationes radicales. Un estudio mediante la teoría de orbitales moleculares y las teorías estadísticas RRKM/QET
Author: José-Pedro Sarasa Solano
Supervisor: Rosa Caballol Lorenzo;Josep Maria Poblet Rius, 1987
[TDX]