PhD Theses
Training of PhD students is done in line with the doctoral programme in Chemistry of the University of Girona that allows the students to work in competitive research groups, under the supervision of one of the Principal Investigators of the IQCC institute. The PhD training improves the research skills of the PhD students through high-level scientific research in predictive catalysis, funded by national and international research grants (including short-term scientific visits to other research groups in Europe and beyond), which is published in scientific journals and presented at (inter)national conferences. This training prepares the PhD students optimally for successful research careers in academia and industry.
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Title: Bimetallic Aluminium and Zinc Complexes: Synthesis, Reactivity and Computational Insights
Author: Sabater Berzal, Enric
Director: Salvador, Pedro; Andrada, Diego
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 19/10/2026
Title: Simulation of electronic excitation in biomedical systems – Photosensitisation and collision induced excitation in Gd-porphyrins
Author: Judit Gálvez Benitez
Director: Blancafort Lluís; Bortoli, Marco
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 16/10/2026
Title: Elucidating Host-Guest Interactions, Reactivity, and Intrinsic Dynamics in Complex Supramolecular Systems Via Molecular Dynamics Simulations
Author: Clara Sabrià Figueras
Director: Ferran Feixas, Xavier Ribas
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 24/09/2026
Title: Novel approaches to selective halogenation of aliphatic C-H bonds based on bioinspired non-heme iron(IV)-oxo complexes
Author: Pagès i Vilà, Neus
Director: Company, Anna; Costas, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 15/09/2026
Title: Trapping elusive intermediates in C–H functionalization reactions: iron-oxo’s and silver carbenes
Author: Álvarez-Núñez, Andrea
Director: Costas Salgueiro, Miquel; Company Casadevall, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 30/07/2026
Title: Growth of Enumelanin Precursors: Redox Chemistry, Kinetic Modelling and Photophysical Properties
Author: Manickoth, Anju
Director: Blancafort San José, Lluís Blancafort
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 28/07/2026
Title: Estudio de la reacción de sililación deshidrogenativa para la síntesis de nuevos copolímeros poliéter-polisiloxano
Author: Villá Roldán, Daniel
Director: Costas, Miquel; Nadal, Josep (Concentrol)
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 15/06/2026
Title: Supramolecular Masks for Selective Encapsulation ans Regioselective Functionalization of Fullerenes and EMFs
Author: Iannace, Valentina
Director: Ribas, Xavier
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 14/01/2026
Title: Predictive Catalysis to Induce Experimental Catalytic Efficiency
Author: Monreal Corona, Roger
Director: Solà, Miquel; Poater, Albert; Anna Pla-Quintana
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 14/01/2026
Title: Getting insight into C-H functionalization and cross-coupling reactions mediated by nickel and other first-row transition metals
Author: Juvanteny Palomeras, Adrià
Director: Company, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 3/9/2025
Title: Functional Cavitands as Artificial Enzymes: Bridging Computational and Synthetic Strategies for Supramolecular Catalysis and Beyond
Author: López Coll, Ricard
Director: Lledó, Agustí
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 31/7/2025
Title: Generation of theoretical DHICA melanin models for the simulation of optical spectra
Author: Bosch Coch, Daniel
Director: Blancafort, Lluís
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 28/7/2025
Title: Rational design of tryptophan synthases through conformation and correlation-based allosteric networks
Author: Duran i Rebenaque, Cristina
Director: Osuna, Sílvia
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 12/6/2025
Title: Extracting Chemical Concepts with Effective Fragment Orbitals
Author: Comas i Vilà, Gerard
Director: Salvador, Pedro
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 10/6/2025
Title: Computational study and design of materials for photovoltaic applications
Author: George, Gibu
Director: Miquel Solà,Anton Stasyuk
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 25/4/2025
Title: DFT calculations towards predictive organo/organometallic chemistry
Author: Tomasini, Michele
Director: Albert Poater,Lucia Caporaso,Laura Falivene
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and University of Salerno
Defense date: 24/4/2025
Title: Intermolecular interactions between fluorophores carrying BF/BF2 group and halogenated fluorobenzenes
Author: Iglesias Reguant, Alejandro
Director: Josep Maria Luis,Borys Osmialowski
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and Nicolaus Copernicus University
Defense date: 7/4/2025
Title: Asymmetric oxidative dearomatization of arenes with biologically inspired oxidation catalysts
Author: Choukairi Afailal, Najoua
Director: Costas, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 18/3/2025
Title: Exploring the use of Rh-catalyzed cyclization reactions for the functionalization of fullerenes
Author: Castanyer Caballé, Cristina
Director: Anna Pla-Quintana,Miquel Solà,Anna Roglans
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and Universität des Saarlandes
Defense date: 14/2/2025
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Title: Predictive catalysis towards the transformation of C-C bonds
Author: Brotons Rufes, Artur
Director: Albert Poater,Sergio Posada-Pérez
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 11/11/2024
Title: Decomposition of (non)linear optical properties
Author: Montilla Busquets, Marc
Director: Josep Maria Luis,Pedro Salvador
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 22/10/2024
Title: Main group borohydrides as building blocks - Developing new synthetic methodologies to introduce phosphorus to p- and s- block compounds
Author: Danés Pibernat, Sergi
Director: Pedro Salvador,Diego M. Andrada
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and Universität des Saarlandes
Defense date: 30/9/2024
Title: Development of novel computational protocols for the design of efficient enzymes
Author: Casadevall i Franco, Guillem
Director: Sílvia Osuna,Javier Iglesias-Fernández
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 13/9/2024
Title: Bio-inspired Manganese-Catalyzed Asymmetric C-H Oxidation: Chiral Pool Expansion and Predictive Data Analysis
Author: Palone, Andrea
Director: Miquel Costas,Massimo Bietti
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 30/7/2024
Title: Exploring the reactivity of in situ generated metal vinylcarbenes
Author: Díaz Jiménez, Àlex
Director: Anna Pla-Quintana,Anna Roglans
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 15/7/2024
Title: Supramolecular nanocapsules: regioselective functionalization of fullerenes and molecular recognition of endohedral metallofullerenes
Author: Pujals Crusat, Míriam
Director: Ribas, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 14/6/2024
Title: Oriented external electric fields in chemistry: Development and application of new methods to simulate molecular response properties and reactivity
Author: Besalú Sala, Pau
Director: Josep Maria Luis,Miquel Solà,Pedro Salvador
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 20/5/2024
Title: Computer-aided design of two-photon-absorbing organic chromophores
Author: Petrusevich, Elizaveta
Director: Josep M. Luis,Robert Zalesny
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 14/5/2024
Title: Exploring the Boundaries of Aromaticity through Computational Analysis of Excited States and Complex Molecular Topologies
Author: Escayola Gordils, Sílvia
Director: Miquel Solà,Albert Poater,Eduard Matito
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 14/5/2024
Title: Development of flexible cavitands receptors based on calixarene. Rational design, synthesis and study of their properties
Author: Álvarez Yebra, Rubén
Director: Lledó, Agustí
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 7/11/2023
Title: Theoretical Study of Metallomimetic Reactions Using Boron And Beryllium Containing Compounds
Author: Trujillo González, Daniel Eduardo
Director: Miquel Solà,J. Óscar Jiménez Halla,Gerardo González García
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and Universidad de Guanajuato
Defense date: 23/10/2023
Title: Density functional theory to the rescue of transition-metal chemistry
Author: Martins, Frederico
Director: Swart, Marcel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 9/10/2023
Title: Gold complexes based on (N,C) and (N,C,C) chelating ligands: ligand design and reactivity studies in cross-coupling catalysis
Author: Font Rubio, Pau
Director: Ribas Salamaña, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 6/10/2023
Title: Multiscalar strategies for the characterization of engineered P450 enzymes
Author: Soler i Parpal, Jordi
Director: Sílvia Osuna Oliveras,Marc Garcia Borràs
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 19/9/2023
Title: Alkylations by Hydrogen Autotransfer: From Experiments to Reaction Mechanisms and Vice-Versa
Author: Joly, Nicolas
Director: Jean-Luc Renaud,Albert Poater
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 13/9/2023
Title: Implementing amino acids in manganese-catalyzed biologically inspired oxidations: g-lactonization and ligand design
Author: Vicens Serra, Laia
Director: Costas Salgueiro, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 18/7/2023
Title: Computational Exploration and Design of Halohydrin Dehalogenase variants with novel synthetically useful functionalities
Author: Estévez Gay, Miquel
Director: Osuna Oliveras, Sílvia
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 7/7/2023
Title: Computational Strategies for Understanding the Molecular Bases of Biochemical and Biocatalytic Processes
Author: Calvó Tusell, Carla
Director: Sílvia Osuna Oliveras,Marc Garcia Borràs
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2/6/2023
Title: Rhodium-Catalyzed Cyclization Reactions of 1,5-bisallenes Involving Alkenes and Alkynes: Experimental and Theoretical Studies
Author: Vila Vadrí, Jordi
Director: Anna Roglans Ribas,Anna Pla Quintana
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 21/4/2023
Title: Development and application of new methodologies for chemical bonding analysis
Author: Gimferrer Andrés, Martí
Director: Salvador Sedano, Pedro
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 27/3/2023
Title: Elucidating the role of conformational dynamics of Aspergillus niger monoamine oxidase towards enzymatic chiral amines synthesis
Author: Curado Carballada, Christian
Director: Sílvia Osuna Oliveras,Ferran Feixas Geronès
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 13/3/2023
Title: Synthesis and applications of large supramolecular nanocapsules: Matryoshka-type masks, higher fullerene C84 purification and stabilization of metallic clusters and sub-namoparticles
Author: Ubasart Clarà, Ernest
Director: Xavi Ribas Salamaña
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 28/10/2022
Title: Chelation-assisted metal-catalyzed functionalization of strong Csp2-H / Heteroatom bonds: Trapping intermediate species and unveiling mechanistic details
Author: Capdevila i Güell, Lorena
Director: Ribas Salamaña, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 22/7/2022
Title: Insights into the eficient quantum chemical simulations of nonlinear Optical properties
Author: Sitkiewicz, Sebastian P.
Director: Eduard Matito i Gras,Josep M. Luis Luis.
Department: Universidad del País Vasco, Donostia International Physics Center
Defense date: 22/7/2022
Title: Computational studies of epoxide hydrolase-catalyzed ring-opening reactions
Author: Serrano Hervás, Eila
Director: Sílvia Osuna Oliveras,Marc Garcia-Borràs
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 20/7/2022
Title: Development and mechanistic study of well-defined catalysts for the CO2 and H2O reduction reactions
Author: Fernández Martín, Sergio
Director: Julio Lloret-Fillol,Josep M. Luis Luis
Department: Universitat Rovira i Virgili. Institut Català d’Investigació Química
Defense date: 13/7/2022
Title: Bioinspired ligands and model systems for the elucidation of oxygen activation and cross-coupling reactions mediated by first-row transition metals
Author: Magallón Gubau, Carla
Director: Anna Company Casadevall,Xavi Ribas Salamaña
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 16/5/2022
Title: Enzymatic and bioinspired iron oxidation chemistry: a computational study
Author: D'Amore, Lorenzo
Director: MarcelSwart,Sílvia Osuna Oliveras
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 10/12/2021
Title: Carboxylic Acids as Directing Groups for Intramolecular Catalytic Oxidation of Unactivated C(sp3)-H bonds with Bioinspired Catalysts
Author: Cianfanelli, Marco
Director: Miquel Costas Salgueiro,Xavi Ribas Salamaña
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 3/12/2021
Title: Small-molecule mimics of Rieske oxygenases.Application to selective aliphatic C-H hydroxylation and olefin syn-dihydroxylation
Author: Borrell Recasens, Margarida
Director: Costas Salgueiro, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 5/11/2021
Title: Theoretical Study on the Aromaticity of Metallacycles and All-Metal Clusters in the Lowest Triplet State
Author: Chen, Dandan
Director: Miquel Solà Puig,Jun Zhu (Xiamen University)
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 11/5/2021
Title: Computational Studies Oriented Towards the Development of a Greener Chemistrys
Author: Luque Urrutia, Jesús Antonio
Director: Albert Poater Teixidor,Miquel Solà i Puig
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 26/3/2021
Title: Computational studies of the conformational landscape of allosteric and enantioselective enzymes
Author: Maria Solano, Miguel Ángel
Director: Sílvia Osuna Oliveras,Marcel Swart
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 8/2/2021
Title: Bioinspired metal-based oxidants: selectivity in catalytic hydroxylation of aliphatic C-H bonds and insight into the reactivity of oxoiron species
Author: Dantignana, Valeria
Director: Miquel Costas Salgueiro,Anna Company Casadevall
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 3/12/2020
Title: Aplicación de la técnica GPC al análisis de polímeros de interés industrial
Author: López Lastra, Adrià
Director: Miquel Costas Salgueiro,Josep Nadal
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 28/7/2020
Title: Supramolecular nanocapsules as platforms for molecular recognition and reactivity in confined spaces
Author: Fuertes Espinosa, Carles
Director: Ribas Salamaña, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 23/7/2020
Title: Cyclization reactions for the functionalization of fullerenes: Experimental and theoretical studies
Author: Artigas Ruf, Albert
Director: Anna Roglans Ribas,Miquel Solà Puig,Agustí Lledó Ponsatí
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 31/1/2020
Title: Computational Mechanistic Studies of C-H and C-X Activated Organometallic Species with First-row Transition Metals
Author: Roldán Gómez, Steven
Director: Xavi Ribas Salamaña,Josep M. Luis Luis
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 14/1/2020
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Title: First row transition metal carbenes: from supporting ligands to organic reactive fragments
Author: Rodríguez Serrat, Mònica
Director: Miquel Costas Salgueiro,Alberto Hernán Gómez
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 27/9/2019
Title: Bioinspired iron models: From diiron complexes to supramolecular functionalized metallocavitands
Author: Vidal Sánchez, Diego
Director: Costas Salgueiro, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 24/7/2019
Title: Rational design of bioinspired iron and manganese catalysts for the effective and selective epoxidation of alkenes and oxidation of alkanes
Author: Clarasó Petit, Carlota
Director: Miquel Costas Salgueiro,Alfonso Polo Ortiz
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 8/2/2019
Title: Computational Studies of Enzymatic and Biomimetic Catalysts
Author: Romero Rivera, Adriàn
Director: Marcel Swart,Sílvia Osuna Oliveras
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 18/12/2018
Title: Oxidation of unactivated C-H bonds catalyzed by manganese complexes: control over site-selectivity and enantioselectivity
Author: Milan, Michela
Director: Miquel Costas Salgueiro,Massimo Bietti
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 30/10/2018
Title: Reduced density matrices: Development and chemical applications
Author: Rodríguez Mayorga, Mauricio Antonio
Director: Miquel Solà Puig,Eduard Matito Gras
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 24/7/2018
Title: Gold complexes for homogeneous cross-coupling catalysis and migratory insertion reactions
Author: Serra Parareda, Jordi
Director: Ribas Salamaña, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 21/6/2018
Title: Computational Chemistry Applied to Hydrocarbon Functionalization by Iron Catalysts, Oxidation State Characterization, and Electrides Design
Author: Postils Ribó, Verònica
Director: Miquel Solà i Puig,Josep M. Luis Luís
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 7/5/2018
Title: Rhodium-catalysed [2+2+2] cycloaddition reactions for the preparation of highly functionalised cyclic compounds
Author: Cassú Ponsatí, Daniel
Director: Anna Roglans Ribas,Miquel Solà i Puig,Anna Pla Quintana
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 20/4/2018
![Rhodium-catalysed [2+2+2] cycloaddition reactions for the preparation of highly functionalised cyclic compounds](https://iqcc.udg.edu/wp-content/uploads/2025/11/64-200x300.jpg)
Title: Cobalt - Catalyzed C-H funtionalization: From mechanistic studies to synthetic methodologies
Author: Planas Fàbrega, Oriol
Director: Anna Company Casadevall,Xavi Ribas Salamaña
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 23/2/2018
Title: Electronic structure, chemical bonding, and electronic delocalization of organic and inorganic systems with three-dimensional or excited state aromaticity
Author: El Bakouri El Farri, Ouissam
Director: Miquel Solà i Puig,Jordi Poater Teixidor,Ferran Feixas Geronès
Department: Universitat de Girona. Institut de Química Computacional i Catàlis
Defense date: 22/11/2017
Title: Computational Study of Nuclear Magnetic Resonance Shielding Constants
Author: Castro, Abril C.
Director: Swart, Marcel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 17/11/2017
Title: New challenges in Rh(I)-catalysed [2+2+2] cycloaddition reactions
Author: Fernández Wang, Martí
Director: Anna Roglans Ribas,Anna Pla Quintana
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 20/7/2017
![New challenges in Rh(I)-catalysed [2+2+2] cycloaddition reactions](https://iqcc.udg.edu/wp-content/uploads/2025/11/59-200x300.jpg)
Title: High-valent iron complexes supported with tetradentate and pentadentate ligands based on the triazacyclononane scaffold
Author: Sabeña Vila, Gerard
Director: Miquel Costas Salgueiro,Julio Lloret Fillol
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 23/6/2017
Title: Estudi de l'activitat antitumoral de nous compostos basats en metalls de transició
Author: González Bártulos, Marta
Director: Xavi Ribas Salamaña,Anna Massaguer Vall-llovera
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 17/3/2017
Title: Reaction mechanisms involved in cross coupling processes catalysed by copper and nickel
Author: Rovira Coll, Mireia
Director: Ribas Salamaña, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 10/3/2017
Title: New carbocyclisations of polyunsaturated hydrazones catalysed by rhodium(I)
Author: Torres Anton, Òscar
Director: Anna Pla i Quintana,Anna Roglans i Ribas
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 24/2/2017
Title: Understanding C-H oxidation and amination reactions performed by late first-row transition metals: trapping high-valent metal-O/N species
Author: Corona Prieto, Teresa
Director: Company Casadevall, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 17/2/2017
Title: Nous formats en la comunicació de la química. Explorant el seu paper en el foment de la cultura i les vocacions científiques
Author: Vieta i Corcoy, Pep Anton
Director: Miquel Duran i Portas,Josep Duran i Carpintero
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 7/2/2017
Title: Development of structurally and electronically versatile aminopyridine cobalt complexes for photo-(electro) reduction of water and ketones
Author: Call Quintana, Arnau
Director: Miquel Costas Salgueiro,Julio Lloret Fillol
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 13/12/2016
Title: Reactiviry of fullerenes, endohedral metallofullerenes, and nanotubes, and their possible application in solar energy conversion.
Author: Martínez López, Juan Pablo
Director: Miquel Solà Puig,Albert Poater Teixidor,Matthias Bickelhaupt,Sílvia Osuna Oliveras
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 18/11/2016
Title: Bioinspired copper and nonheme iron models for oxygen activation: unprecedented reactivities
Author: Serrano Plana, Joan
Director: Anna Company Casadevall,Miquel Costas Salgueiro
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 26/7/2016
Title: Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts
Author: Acuña Pares, Ferran
Director: Julio Lloret Fillol,Josep M. Luis Luis
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 20/7/2016
Title: Highly enantioselective epoxidation with hydrogen peroxide and biologically inspired iron and manganese catalysts
Author: Cussó Forest, Olaf
Director: Miquel Costas Salgueiro,Xavi Ribas Salamaña
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 20/6/2016
Title: [2+2+2] cycloaddition reactions involving allenes catalysed by rhodium
Author: Haraburda, Ewelina
Director: Pla Quintana, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 28/7/2015
![[2+2+2] cycloaddition reactions involving allenes catalysed by rhodium](https://iqcc.udg.edu/wp-content/uploads/2025/11/39-200x300.jpg)
Title: Analysis of cooperation and electron delocalization in intermolecular hydrogen bonds
Author: Guillaumes Domènech, Laia
Director: Sílvia Simon Rabasseda,Célia Fonseca Guerra
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 15/6/2015
Title: Structure and reactivity of endohedral (metallo)fullerenes
Author: García Borràs, Marc
Director: Josep M. Luis Luis,Miquel Solà Puig
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 29/5/2015
Title: Synthesis of Molecular Nanocapsules for Supramolecular Host-Guest Chemistry and Enzyme-Like Catalysis
Author: García Simón, Cristina
Director: Xavi Ribas Salamaña,Miquel Costas Salgueiro
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 10/4/2015
Title: Model aryl halide macrocyclic substrates for the elucidation of coinage metal catalysed cross-coupling reaction mechanisms
Author: Font Molins, Marc
Director: Xavi Ribas Salamaña,Miquel Costas Salgueiro
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 13/2/2015
Title: Peptide conjugates containing chlorambucil or tetradentate aminopyridine ligands for anticancer treatment
Author: Soler Vives, Marta
Director: Miquel Costas Salgueiro,Marta Planas Grabuleda,Lídia Feliu Soley
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2/2/2015
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Title: Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control
Author: Ruiz Barragan, Sergi
Director: Blancafort San José, Lluís
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 19/9/2014
Title: Development of Highly Structured Non-Heme Iron Catalysts for Selective C-H Group Oxidations
Author: Canta Roldós, Mercè
Director: Xavi Ribas Salamaña,Miquel Costas Salgueiro
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 29/7/2014
Title: Iron and Iridium molecular complexes for water oxidation catalysis
Author: Codolà Duch, Zoel
Director: Julio Lloret Fillol,Miquel Costas Salgueiro
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 11/7/2014
Title: Transition metal-catalyzed [2+2+2] cycloaddition reactions. Methodology and mechanism
Author: Parera Briansó, Magda
Director: Anna Roglans Ribas,Anna Pla Quintana
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 20/5/2014
![Transition metal-catalyzed [2+2+2] cycloaddition reactions. Methodology and mechanism](https://iqcc.udg.edu/wp-content/uploads/2025/11/37-200x300.jpg)
Title: Development of new tools for local electron distribution analysis
Author: Ramos Cordoba, Eloy
Director: Salvador Sedano, Pedro
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 11/4/2014
Title: Structure and hydrogen dynamic behavior in proton sponge cations and organometallic complexes
Author: Horbatenko, Yevhen
Director: Vyboishchikov, Sergei F.
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 13/12/2013
Title: On the use of energy decomposition analyses to unravel the origin of the relative stabilities of isomers
Author: El Hamdi Lahfid, Majid
Director: Miquel Solà i Puig,Jordi Poater i Teixidor
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 15/10/2013
Title: Bioinspired non-heme iron catalysts for challenging oxidative transformations: mechanistic studies and catalytic applications on selective alkane hydroxylation and alkene cis-dihydroxilation
Author: Prat Casellas, Irene
Director: Miquel Costas Salgueiro,Xavi Ribas Salamaña
Department: Universitat de Girona. Departament de Química
Defense date: 14/6/2013
Title: Computational modeling of charge transfer in nucleobase-aromatic amoni acid complexes
Author: Butchosa Robles, Cristina
Director: Alexander Voityuk,Sílvia Simon Rabasseda
Department: Universitat de Girona. Departament de Química
Defense date: 22/6/2012
Title: Reactivity of well-defined organometallic copper(III) complexes in carbon-heteroatom bond forming reactions
Author: Casitas Montero, Alícia
Director: Xavi Ribas Salamaña,Miquel Costas Salgueiro
Department: Universitat de Girona. Departament de Química
Defense date: 1/6/2012
Title: Metalls de transició en la formació d'enllaços carboni-carboni: cicloaddicions [2+2+2] catalitzades per Rh(I) i acoblaments creuats catalitzats per Pd(0) i Ni(0)
Author: Brun Massó, Sandra
Director: Roglans Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 27/4/2012
Title: Reaccions de cicloaddició [2+2+2] catalitzades per Rh(I)
Author: Garcia López, Lídia
Director: Anna Roglans Ribas,Anna Pla Quintana
Department: Universitat de Girona
Defense date: 24/2/2012
Title: Managanese and dicopper complexes for bioinspired oxidation reactions: catalytic and mechanistic studies on C-H and C=C oxidations
Author: Garcia Bosch, Isaac
Director: Miquel Costas Salgueiro,Xavi Ribas Salamaña
Department: Universitat de Girona. Departament de Química
Defense date: 20/12/2011
Title: Rhodium(I) catalyzed [2+2+2] cycloaddition reactions: experimental and theoretical studies
Author: Dachs Soler, Anna
Director: Anna Roglans Ribas,Miquel Solà i Puig
Department: Universitat de Girona. Departament de Química
Defense date: 29/7/2011
Title: Mechanism of action of cyclic antimicrobial peptides
Author: Díaz i Cirac, Anna
Director: Pedro Salvador Sedano,Marta Planas i Grabuleda,Lídia Feliu Soley
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 1/7/2011
Title: Analysis of chemical bonding and aromaticity from electronic delocalization descriptors
Author: Feixas Geronès, Ferran
Director: Miquel Solà i Puig,Jordi Poater i Teixidor,Eduard Matito i Gras
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 4/2/2011
Title: Dihydrogen bonds: a study
Author: Hugas Germà, David
Director: Miquel Duran i Portas,Sílvia Simon i Rabasseda
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 21/10/2010
Title: Bioinspired iron and manganese catalysts for the effective and selective oxidation of alkanes and alkenes
Author: Gómez Martín, Laura
Director: Xavi Ribas Salamaña,Miquel Costas Salgueiro
Department: Universitat de Girona. Departament de Química
Defense date: 4/6/2010
Title: Theoretical studies of the exohedral reactivity of fullerene compounds
Author: Osuna Oliveras, Sílvia
Director: Marcel Swart,Miquel Solà i Puig
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 26/3/2010
Title: Basis set superposition error effects, excited-state potential energy surface and photodynamics of thymine
Author: Asturiol Bofill, David
Director: Pedro Salvador Sedano,Miquel Duran i Portas,Lluís Blancafort San José
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 5/2/2010
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Title: Theoretical study of catalytic reactions of carbenes: haptotropic rearrangements and the Dötz reaction
Author: Jiménez Halla, José Óscar Carlos
Director: Juvencio Robles García,Miquel Solà i Puig
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 16/10/2009
Title: Theoretical studies of systems of biochemical interest containing Fe and Cu transition metals
Author: Güell Serra, Mireia
Director: Marcel Swart,Miquel Solà i Puig,Josep M. Luis Luis
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 30/7/2009
Title: Síntesi i reactivitat de nous macrocicles nitrogenats poliinsaturats
Author: González Molina, Iván
Director: Roglans Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 19/12/2008
Title: Síntesi de nous macrocicles nitrogenats poliinsaturats. Estudis de coordinació i reactivitat
Author: Torrent Palomeras, Anna
Director: Roglans Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 27/4/2007
Title: Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity
Author: Matito i Gras, Eduard
Director: Miquel Solà i Puig,Miquel Duran i Portas
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 7/7/2006
Title: Isomerism and C-H, C-C, O-O, C-O bond activation studies by transition metals
Author: Poater Teixidor, Albert
Director: Miquel Solà i Puig,Miquel Duran i Portas
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 24/4/2006
Title: Preparació de nous catalitzadors basats en complexos de Ru i Pd, i el seu ancorament a polímers conductors per a la fabricació de materials multifuncionals
Author: Masllorens i Llinàs, Ester
Director: Antoni Llobet Dalmases,Montserrat Rodríguez Pizarro,Anna Roglans i Ribas
Department: Universitat de Girona. Departament de Química
Defense date: 10/3/2006
Title: Nous complexos de pal·ladi amb lligands macrocíclics triolefínics. Estructura i aplicacions
Author: Masllorens i Llinàs, Judit
Director: Roglans Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 10/2/2006
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Title: Macrocicles nitrogenats contenint unitats de ferrocè i llurs complexos de Pal·ladi(0). Estudi estructural i aplicacions en catàlisi
Author: Pla i Quintana, Anna
Director: Roglans Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 23/11/2004
Title: Molecular quantum similarity in QSAR: applications in computer-aided molecular design
Author: Gallegos Saliner, Ana
Director: Carbó-Dorca, Ramon
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 29/6/2004
Title: Desenvolupament, implementació i aplicació de noves metodologies per a l'estudi de la reactivitat química i de les propietats òptiques no lineals
Author: Torrent Sucarrat, Miquel
Director: Miquel Solà i Puig,Josep M. Luis Luis
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 11/6/2004
Title: Single and multiple addition to C60. A computational chemistry study
Author: Cases Amat, Montserrat
Director: Miquel Solà i Puig,Miquel Duran i Portas
Department: Universitat de Girona. Departament de Química
Defense date: 30/9/2003
Title: Índexos de localització i deslocalització derivats de la densitat bielectrònica: Ànalisi i aplicacions en estructura molecular, reactivitat química i aromaticitat.
Author: Poater Teixidor, Jordi
Director: Miquel Solà i Puig,Miquel Duran i Portas
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 28/4/2003
Title: Implementation and application of basis set superposition error-correction schemes to the theoretical modeling of weak intermolecular interactions
Author: Salvador Sedano, Pedro
Director: Duran i Portas, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 20/12/2001
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Title: Desenvolupament, implementació i aplicació de nova metodologia pel càlcul de la contribució vibracional a les propietats elèctriques: contribucions de relaxació nuclear i curvatura
Author: Luis Luis, Josep Maria
Director: Duran i Portas, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 28/6/1999
Title: Transferències protòniques intramoleculars del 2-(2'-hidroxifenil)benzimidazol en l'estat fonamental i en estats excitats: Aspectes computacionals, influència del substituent i del solvent.
Author: Forés Bosch, Marta
Director: Miquel Solà i Puig,Miquel Duran i Portas
Department: Universitat de Girona. Departament de Química
Defense date: 1/1/1999
Title: Interaccions moleculars: correcció de l'error de superposició de base i propietat de les funcions flotants
Author: Simon i Rabasseda, Sílvia
Director: Duran i Portas, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 24/7/1998
Title: On the mechanisms of Transition-Metal Catalyzed Model Reactions of Industrial and Synthetic Importance: A Density Functional Study.
Author: Torrent Jerez, Mariazel
Director: Miquel Solà i Puig,Miquel Duran i Portas
Department: Universitat de Girona. Departament de Química
Defense date: 1/1/1998
Title: Desenvolupament computacional de la semblança molecular quàntica
Author: Constans Nierga, Pere
Director: Carbó-Dorca, Ramon
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 16/5/1997