Master Theses

Master Theses


Title: Design of optimillay-tuned range-separated functionals for the evaluation of nonlinear optical properties
Author: Pau Besalú

Director: Josep M. Luis and Pedro Salvador
Department: Universitat de Girona
Defense date: 2018


Title: Origin-independent based decomposition of nonlinear optical properties
Author: Marc Montilla
Director: Pedro Salvador
Department: Universitat de Girona
Defense date: 2018


Title: Study of higher-order cycloadditions: are they more difficult to perform than the usual ones?
Author: Otger Crehuet
Director: Miquel Solà
Department: Universitat de Girona
Defense date: 2018


Title: Cyclization reactions of unsaturated compounds catalysed by metal carbenes
Author: Àlex Díaz
Director: Anna Pla
Department: Universitat de Girona
Defense date: 2018


Title: Flow chemistry and thiolated polymers

Author: Aleix Casademont
Director: Xavi Ribas / empresa Medichem

Department: Universitat de Girona
Defense date: 2018


Title: Synthesis of Fragrance Ingredients

Author: Lluc Esbert
Director: Anna Company / empresa Givaudan

Department: Universitat de Girona
Defense date: 2018


Title: Conformational Ancestral Promiscuity

Author: Guillem Casadevall
Director: Sílvia Osuna

Department: Universitat de Girona
Defense date: 2018


Title: Molecular Dynamics simulations for the study of the novel halohydrin dehalogenase Hhe-G with activity towards bulky epoxides

Author: Leila Pujal
Director: Sílvia Osuna

Department: Universitat de Girona
Defense date: 2018


Title: Unravelling allosteri pathways of imidazole glycerol phosphate synthase (IGPS)

Author: Carla Calvó
Director: Sílvia Osuna

Department: Universitat de Girona
Defense date: 2018


Title: Electronic tunning of mononuclear high-valent nickel-oxygen speccies
Author: Carlos Garcia
Director: Anna Company
Department: Universitat de Girona
Defense date: 2017


Title: Noves rutes sintètiques per ingredients de perfumeria o aromes
Author: Màrius Duñach
Director: Anna Roglans and empresa Givaudan
Department: Universitat de Girona
Defense date: 2017


Title: Optimització i millora de processos de fabricació d’un principi actiu farmacèutic
Author: Adrià Fita
Director: Xavi Ribas and empresa Medichem
Department: Universitat de Girona
Defense date: 2017


Title: Chelated dual gold catalysis
Author: Oscar González
Director: Albert Poater
Department: Universitat de Girona
Defense date: 2017


Title: Conical intersection optimization in biological systems with the onion scheme
Author: Sílvia Escayola
Director: Lluis Blancafort
Department: Universitat de Girona
Defense date: 2017


Title: Efficient implementation of a molecular energy decomposition scheme for KS-DFT methods
Author: Martí Gimferrer
Director: Pedro Salvador
Department: Universitat de Girona
Defense date: 2017


Title: Mechanism of the Suzuki-Miyaura Cross-Coupling Reaction of Amide substrates mediated by [Pd(NHC)(allyl)Cl] precatalysts
Author: Èric Casals
Director: Albert Poater
Department: Universitat de Girona
Defense date: 2017


Title: Study of the reactivity of pyridylamino cobalt complexes against electrophiles: transforming small molecules into fuels
Author: Sergio Fernández
Director: Josep M. Luis and Julio Lloret
Department: Universitat de Girona
Defense date: 2017


Title: Tailoring resonance assisted hydrogen bonds
Author: Gerard Pareras
Director: Sílvia Simon and Miquel Solà
Department: Universitat de Girona
Defense date: 2017


Title: Study on the role of carboxylates as coupling partners in oxidant-free Au(I)-catalyzed cross-coupling reactions
Author: Pau Font
Director: Xavi Ribas and Anna Company
Department: Universitat de Girona
Defense date: 2017


Title: Strategy for the covalent linking of amino acids to bioinspired oxidation catalysts.
Author: Laia Vicens
Director: Miquel Costas
Department: Universitat de Girona
Defense date: 2017


Title: Synthesis of new polyol polyesters for their use in formulations of polyurethane prepolymer with terminal isocyanate
Author: Eduard Barcelona
Director: Miquel Costas and empresa Concentrol
Department: Universitat de Girona
Defense date: 2017


Title: Study of halide exchange and cross-coupling reactions using Ag-Catalyst in two-electron redox catalysis
Author: Lorena Capdevila
Director: Xavi Ribas
Department: Universitat de Girona
Defense date: 2016


Title: Process Optimization of Dabigatran and clozapine intermediate
Author: Irene Ferrer
Director: Xavi Ribas and empresa Medichem
Department: Universitat de Girona
Defense date: 2016


Title: Synthesis of metalloporphyrins and their application in supramolecular chemistry as nanoreceptors for fullerene encapsulation
Author: Christian Curado
Director: Xavi Ribas
Department: Universitat de Girona
Defense date: 2016


Title: Combined theroretical and experimental study towards the C-H activation mechanism and competition experiments for a better understanding of directing group power
Author: Irene Mayoral
Director: Pedro Salvador
Department: Universitat de Girona
Defense date: 2016


Title: Development of a biologically inspired non-heme iron catalyst with a sterically demanding ligand
Author: Margarida Borrell
Director: Miquel Costas
Department: Universitat de Girona
Defense date: 2016


Title: Carboxylates vs phosphonates in water oxidation catalysis
Author: Jesus Antonio Luque
Director: Albert Poater
Department: Universitat de Girona
Defense date: 2016


Title: Synthesis and characterization of a mononuclear cobalt-dioxygen species. Reactivity studies in oxidation reactions.
Author: Carla Magallón
Director: Anna Company
Department: Universitat de Girona
Defense date: 2016


Title: Formulation of new tin-free release agents as an alternative to organotin-based catalysts for molded polyurethane foams
Author: Eduard Masferrer
Director: Miquel Costas and empresa Concentrol
Department: Universitat de Girona
Defense date: 2016


Title: Synthesis of a new supramolecular nanocapsule for fullerene encapsulation, purification, and functionalization
Author: Alba Monferrer
Director: Xavi Ribas
Department: Universitat de Girona
Defense date: 2016


Title: Interplay of catalysis and dynamics in the scavenger decapping enzyme
Author: Ferran Planas
Director: Sílvia Osuna
Department: Universitat de Girona
Defense date: 2016


Title: Computational Exploration of Epoxide hydrolases enantiopreference towards substrate control
Author: Eila Serrano
Director: Sílvia Osuna and Marc Garcia-Borràs
Department: Universitat de Girona
Defense date: 2016


Title: Selective separation of fullerenes and EMFs mediated by supramolecular nanocapsules
Author: Fuertes Espinosa, Carles
Director: Xavi Ribas
Department: Universitat de Girona
Defense date: 2015, october


Title: Aliphatic C-H hydroxylation and desaturation catalyzed by non-heme iron complexes
Author: Cabruja, Miquel
Director: Miquel Costas
Department: Universitat de Girona
Defense date: 2015, july


Title: Novel Cobalt Water Reduction Catalysts functionalized with Pyrene as non-covalent anchoring group
Author: Vignatti, Clàudia
Director: Julio Lloret-Fillol
Department: Universitat de Girona
Defense date: 2014, september


Title: Au(I)/Au(III) Redox Cycles in Halide Exchange and Fluorination Catalysis
Author: Serra Parareda, Jordi
Director: Xavi Ribas
Department: Universitat de Girona
Defense date: 2014, september


Title: Unravelling the wáter oxidation mechanism of novel tacn-based ruthenium complexes
Author: Casadevall Serrano, Carla
Director: Julio Lloret-Fillol
Department: Universitat de Girona
Defense date: 2014, september


Title: Synthesis of iron complexes with aminocarbene ligands
Author: Rodríguez Serrat, Mònica
Director: Miquel Costas
Department: Universitat de Girona
Defense date: 2014, september


Title: New carbocyclization of diynetosylhydrazones: experimental and theoretical mechanistic studies
Author: Òscar Torres Antón
Director: Anna Pla-Quintana
Department: Universitat de Girona
Defense date: 2013, september


Title: Recyclable rhodium catalysts for [2+2+2] cycloaddition reactions based on hybrid silica materials
Author: Martí Fernández Wang
Director: Anna Roglans, Roser Pleixats
Department: UdG – UAB
Defense date: 2013, september


Title: Estudi teòric del mecanisme de formació de piridazinones N-arilades a partir de sals de diazoni
Author: Ouissam El Bakouri El Farri
Director: Anna Roglans, Miquel Solà
Department: Universitat de Girona
Defense date: 2013, september


Title: Theoretical characterization and identification of Electrides
Author: Verònica Postils
Director: Eduard Matito i Gras, Josep M. Luis and Miquel Solà
Department: Universitat de Girona
Defense date: 2013, september


Title: Improved hybrid
functionals for an accurate description of doublet-quartet splitting in
three-electron harmonium atom
Author: Mauricio Rodríguez
Director: Eduard Matito i Gras and Miquel Solà
Department: Universitat de Girona
Defense date: 2013, september


Title: Preparation of a series of cobalt and copper complexes based on dianionic amide ligands for nitrous oxide activation
Author: Mª Teresa Corona Prieto
Director: Dra Anna Company
Department: Universitat de Girona
Defense date: 2013, september


Title: Modeling Iron Halogenases: Synthesis and Reactivity of Halide-Iron(IV)-oxo Compounds. Determination of Oxidation products by GC/FID and GC-MS methodologies
Author: Oriol Planas Fàbrega
Director: Dra Anna Company
Department: Universitat de Girona
Defense date: 2013, june


Title: Development of GC methodologies to analyse catalysed coupling reaction products
Author: Ming-Zheng Wang
Director: Dr. Xavi Ribas
Department: Universitat de Girona
Defense date: 2013, june


Title: Development of a new copper-catalyzed methodology for the synthesis of methyl phenyl sulfides deivatives using DMSO
Author: Mireia Rovira Coll
Director: Dr. Xavi Ribas
Department: Universitat de Girona
Defense date: 2013, june


Title: Complexos metàl•lics com a catalitzadors en reaccions Fenton-like a pH neuter per l’eliminació de compostos organics persistents en aigua
Author: Maite Canals Guimerà
Director: Dra Anna Company
Department: Universitat de Girona
Defense date: 2013, february


Title: Synthesis and Reactivity of Mn(IV) Complexes
Author: Olaf Cussó
Director: Dr. Miquel Costas and Dr. Xavi Ribas
Department: Universitat de Girona
Defense date: 2012, july


Title: O2 binding in a novel unsymmetric ligand
Author: Joan Serrano
Director: Dra Anna Company and Dr. Miquel Costas
Department: Universitat de Girona
Defense date: 2012, july


Title: Theoretical study of water oxidation mechanism with iron catalysts
Author: Ferran Acuña Parés
Director: Josep M. Luis
Department: Universitat de Girona
Defense date: 2012


Title: Size-Tunable metalloporphyrinic nanocapsules for Host-Guest chemistry and oxidation catalysis
Author: Cristina García Simón
Director: Dr. Miquel Costas and Dr. Xavi Ribas
Department: Universitat de Girona
Defense date: 2011, may


Title: Síntesi de derivats de tiofè i benzo[b]tiofè mitjançant reaccions de formació d’enllaços C-C catalitzades per Pd
Author: Mónica Raduán Doménech
Director: Anna Roglans, Anna Pla-Quintana
Department: Universitat de Girona
Defense date: 2011, july


Title: Exploring the exohedral reactivity and selective encapsulation of fullerene compounds
Author: Marc Garcia Borràs
Director: Josep M. Luis
Department: Universitat de Girona
Defense date: 2011


Title: Estudis metodològics i mecanístics de reaccions de cicloaddició [2+2+2] catalitzades per Rh(I)
Author: Magdalena Parera
Director: Dra. Anna Roglans, Dra. Anna Pla-Quintana
Department: Universitat de Girona
Defense date: 2010, september


Title: A computational study on the cross coupling reaction mechanism of a well-defined aryl-CuIII and a carboxylic acid
Author: Mercè Canta Roldós
Director: Dr. Miquel Costas and Dr. Xavi Ribas
Department: Universitat de Girona
Defense date: 2010, september


Title: Mechanistic studies in bioinspired iron oxidation catalysts
Author: Irene Prat Casellas
Director: Dr. Miquel Costas and Dr. Xavi Ribas
Department: Universitat de Girona
Defense date: 2010, september


Title: Síntesi de productes amb interès biològic mitjançant reaccions de cicloaddició [2+2+2] catalitzades per Rh(I)
Author: Lídia Garcia López
Director: Dra. Anna Roglans Ribas, Dra. Anna Pla-Quintana
Department: Universitat de Girona
Defense date: 2009, july


Title: Reacciones de cicloadición [2+2+2] catalizadas por Rh(I) de macrociclos triínicos y endiínicos
Author: Sandra Brun Massó
Director: Dra. Anna Roglans Ribas
Department: Universitat de Girona
Defense date: 2009, july


Title: Theoretical investigation of the relative stability of XAAX and its isomer X2A2 (X = H, F, Cl, Br, I, Li, Na, and A = S, O)
Author: Majid El Hamdi Lahfid
Director: Jordi Poater
Department: Universitat de Girona
Defense date: 2009


Title: Rhodium(I)-catalyzed [2+2+2] cyclotrimerization reactions on triacetylenic systems: Density Functional Theory studies
Author: Anna Dachs Soler
Director: Dr. Miquel Solà i Dra. Anna Roglans
Department: Universitat de Girona
Defense date: 2008, september


Title: Estudi teòric sobre la caracterització de Citocroms C utilitzant NMR
Author: Lluís Armangué Fraixinó
Director: Marcel Swart
Department: Universitat de Girona
Defense date: 2008, september


Title: Conformational Study of aromatic dimers with À-À interactions
Author: Miquel Huix Rotllant
Director: Josep M. Luis
Department: Universitat de Girona
Defense date: 2008


Title: Study of the Diels-Alder reaction on endohedral fullerenes
Author: Silvia Osuna Oliveras
Director: Marcel Swart
Department: Universitat de Girona
Defense date: 2007, june


Title: Analysis of
electron delocalization in aromatic compounds
Author: Ferran Feixas
Director: Eduard Matito i Gras, Miquel Solà and Jordi Poater
Department: Universitat de Girona
Defense date: 2007, july


Title: Aryl-CuIII complexes as key intermediates in C-Halide and C-Oxygen bond formation in cross-coupling reactions
Author: Alícia Casitas Montero
Director: Dr. Miquel Costas and Dr. Xavi Ribas
Department: Universitat de Girona
Defense date: 2007, july


Title: Anàlisi de l’aromaticitat de complexos pi/catió liti i anàlisi de les contribucions orbitals moleculars individuals a l’índex de deslocalització para (PDI) en sistemes aromàtics
Author: Güell Serra, Mireia
Director: Josep M. Luis
Department: Universitat de Girona
Defense date: 2006


Title: Síntesi i reactivitat de nous macrocicles nitrogenats poliinsaturats
Author: Iván González Molina
Director: Dra. Anna Roglans
Department: Departament de Química, Universitat de Girona
Defense date: 2005, october


Title: Proper descriptions of the interaction between stacked DNA bases and Watson-Crick base pairs using density functional theory
Author: Tushar van der Wijst
Director: Marcel Swart
Department: Universitat de Girona
Defense date: 2005, april


Title: Macrocicles nitrogenats de 15 membres contenint triples enllaços. Estudi de la seva complexació amb Pal•ladi(0) i de la seva cicloisomerització amb diferents metalls de transició
Author: Anna Torrent Palomeras
Director: Dra. Anna Roglans
Department: Departament de Química, Universitat de Girona
Defense date: 2004, september


Title: Reacció de Heck: I.- Preparació estereoespecífica de 3-aril-3-heteroarilacrilonitrils. II.- Complexos de Pd(0) amb lligands macrocíclics triolefínics com a catalitzadors recuperables i reutilitzables
Author: Judit Masllorens Llinàs
Director: Dra. Anna Roglans i Dr. Antoni Llobet
Department: Departament de Química, Universitat de Girona
Defense date: 2003, september


Title: Síntesi, estructura i propietats redox de nous complexos macrocíclics triazatriolefínics de Pd(0) i llurs elèctrodes modificats de polipirrol. Aplicacions en catàlisi
Author: Ester Maslllorens Llinàs
Director: Dra. Anna Roglans
Department: Departament de Química, Universitat de Girona
Defense date: 2003, september


Title: Density Functional Theory applied to copper proteins
Author: Marcel Swart
Director: J.G. Snijders, H.J.C. Berendsen, G.W. Canters
Department: Groningen
Defense date: 2002, september


Title: Macrocicles nitrogenats contenint unitats de ferrocè i llurs complexos amb Pal•ladi(0). Aplicacions i catàlisi
Author: Anna Pla Quintana
Director: Dra. Anna Roglans
Department: Departament de Química, Universitat de Girona
Defense date: 2002, july


Title: Avaluació de la duresa global utilitzant models simplificats del kernel de duresa
Author: Torrent Sucarrat, Miquel
Director: Josep M. Luis
Department: Universitat de Girona
Defense date: 2002