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.

PhD Theses

---

Title: Predictive catalysis towards the transformation of C-C bonds
Author: Brotons Rufes, Artur
Director: Poater, Albert: Posada-Pérez, Sergio
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 2024-11-11

---

Title: Decomposition of (non)linear optical properties
Author: Montilla Busquets, Marc
Director: Luis, Josep Maria; Salvador, Pedro
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 2024-10-22

---

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: Salvador, Pedro; Andrada, Diego M.
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and Universität des Saarlandes
Defense date: 2024-09-30

---

Title: Development of novel computational protocols for the design of efficient enzymes
Author: Casadevall i Franco, Guillem
Director: Osuna, Sílvia; Iglesias-Fernández, Javier
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 2024-09-13
ABSTRACT

---

Title: Bio-inspired Manganese-Catalyzed Asymmetric C-H Oxidation: Chiral Pool Expansion and Predictive Data Analysis
Author: Palone, Andrea
Director: Costas, Miquel; Bietti, Massimo
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 2024-07-30

---

Title: Exploring the reactivity of in situ generated metal vinylcarbenes
Author: Díaz Jiménez, Àlex
Director: Pla-Quintana, Anna; Roglans, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 2024-07-15

---

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: 2024-06-14

---

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: Luis, Josep Maria; Solà, Miquel; Salvador, Pedro
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2024-05-20

---

Title: Computer-aided design of two-photon-absorbing organic chromophores
Author: Petrusevich, Elizaveta
Director: Luis, Josep M.; Zalesny, Robert
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2024-05-14

---

Title: Exploring the Boundaries of Aromaticity through Computational Analysis of Excited States and Complex Molecular Topologies
Author: Escayola Gordils, Sílvia
Director: Solà, Miquel; Poater, Albert; Matito, Eduard
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and DIPC
Defense date: 2024-05-14

---

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: 2023-11-07

---

Title: Theoretical Study of Metallomimetic Reactions Using Boron And Beryllium Containing Compounds
Author: Trujillo González, Daniel Eduardo
Director: Solà, Miquel; Jiménez Halla, J. Óscar; González García, Gerardo
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi and Universidad de Guanajuato
Defense date: 2023-10-23

---

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: 2023-10-09
ABSTRACT

---

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: 2023-10-06

---

Title: Multiscalar strategies for the characterization of engineered P450 enzymes
Author: Soler i Parpal, Jordi
Director: Osuna Oliveras, Sílvia; Garcia Borràs, Marc
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2023-09-19

---

Title: Alkylations by Hydrogen Autotransfer: From Experiments to Reaction Mechanisms and Vice-Versa
Author: Joly, Nicolas
Director: Renaud, Jean-Luc; Poater, Albert
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2023-09-13

---

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: 2023-07-18

---

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: 2023-07-07

---

Title: Computational Strategies for Understanding the Molecular Bases of Biochemical and Biocatalytic Processes
Author: Calvó Tusell, Carla
Director: Osuna Oliveras, Sílvia; Garcia Borràs, Marc
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2023-06-02

---

Title: Rhodium-Catalyzed Cyclization Reactions of 1,5-bisallenes Involving Alkenes and Alkynes: Experimental and Theoretical Studies
Author: Vila Vadrí, Jordi
Director: Roglans Ribas, Anna; Pla Quintana, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2023-04-21

---

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: 2023-03-27

---

Title: Elucidating the role of conformational dynamics of Aspergillus niger monoamine oxidase towards enzymatic chiral amines synthesis
Author: Curado Carballada, Christian
Director: Osuna Oliveras, Sílvia; Feixas Geronès, Ferran
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2023-03-13

---

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: Ribas Salamaña, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2022-10-28

---

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: 2022-07-22

---

Title: Insights into the eficient quantum chemical simulations of nonlinear Optical properties
Author: Sitkiewicz, Sebastian P.
Director: Matito i Gras, Eduard; Luis, Luis, Josep M.
Department: Universidad del País Vasco, Donostia International Physics Center
Defense date: 2022-07-22

---

Title: Computational studies of epoxide hydrolase-catalyzed ring-opening reactions
Author: Serrano Hervás, Eila
Director: Osuna Oliveras, Sílvia; Garcia-Borràs, Marc
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2022-07-20
ABSTRACT

---

Title: Development and mechanistic study of well-defined catalysts for the CO2 and H2O reduction reactions
Author: Fernández Martín, Sergio
Director: Lloret-Fillol, Julio; Luis Luis, Josep M.
Department: Universitat Rovira i Virgili. Institut Català d’Investigació Química
Defense date: 2022-07-13

---

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: Company Casadevall, Anna; Ribas Salamaña. Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2022-05-16
ABSTRACT

---

Title: Enzymatic and bioinspired iron oxidation chemistry: a computational study
Author: D’Amore, Lorenzo
Director: Swart, Marcel; Osuna Oliveras, Sílvia
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2021-12-10
ABSTRACT

---

Title: Carboxylic Acids as Directing Groups for Intramolecular Catalytic Oxidation of Unactivated C(sp3)-H bonds with Bioinspired Catalysts
Author: Cianfanelli, Marco
Director: Costas Salgueiro, Miquel; Ribas Salamaña, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2021-12-03
ABSTRACT

---

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: 2021-11-05
ABSTRACT

---

Title: Theoretical Study on the Aromaticity of Metallacycles and All-Metal Clusters in the Lowest Triplet State
Author: Chen, Dandan
Director: Solà Puig, Miquel; Zhu, Jun (Xiamen University)
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2021-05-11

---

Title: Computational Studies Oriented Towards the Development of a Greener Chemistrys
Author: Luque Urrutia, Jesús Antonio
Director: Poater Teixidor, Albert; Solà i Puig, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2021-03-26
PDF
ABSTRACT

---

Title: Computational studies of the conformational landscape of allosteric and enantioselective enzymes
Author: Maria Solano, Miguel Ángel
Director: Osuna Oliveras, Sílvia; Swart, Marcel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2021-02-08
PDF
ABSTRACT

---

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: Costas Salgueiro, Miquel; Company Casadevall, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2020-12-03
PDF
ABSTRACT

---

Title: Aplicación de la técnica GPC al análisis de polímeros de interés industrial
Author: López Lastra, Adrià
Director: Costas Salgueiro, Miquel; Nadal, Josep
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2020-07-28

---

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: 2020-07-23
ABSTRACT

---

Title: Cyclization reactions for the functionalization of fullerenes: Experimental and theoretical studies
Author: Artigas Ruf, Albert
Director: Roglans Ribas, Anna; Solà Puig, Miquel; Lledó Ponsatí, Agustí
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2020-01-31
PDF
ABSTRACT

---

Title: Computational Mechanistic Studies of C-H and C-X Activated Organometallic Species with First-row Transition Metals
Author: Roldán Gómez, Steven
Director: Ribas Salamaña, Xavi; Luis Luis, Josep M.
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2020-01-14
PDF
ABSTRACT

---

Title: First row transition metal carbenes: from supporting ligands to organic reactive fragments
Author: Rodríguez Serrat, Mònica
Director: Costas Salgueiro, Miquel; Hernán Gómez, Alberto
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2019-09-27
PDF
ABSTRACT

---

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: 2019-07-24
PDF
ABSTRACT

---

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: Costas Salgueiro, Miquel; Polo Ortiz, Alfonso
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2019-02-08
PDF
ABSTRACT

---

Title: Computational Studies of Enzymatic and Biomimetic Catalysts
Author: Romero Rivera, Adriàn
Director: Swart, Marcel; Osuna Oliveras, Sílvia
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2018-12-18
PDF
ABSTRACT

---

Title: Oxidation of unactivated C-H bonds catalyzed by manganese complexes: control over site-selectivity and enantioselectivity 
Author: Milan, Michela
Director: Costas Salgueiro, Miquel; Bietti, Massimo
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2018-10-30
PDF
ABSTRACT

---

Title: Reduced density matrices: Development and chemical applications
Author: Rodríguez Mayorga, Mauricio Antonio
Director: Solà Puig, Miquel; Matito Gras, Eduard
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2018-07-24
PDF
ABSTRACT

---

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: 2018-06-21
PDF
ABSTRACT

---

Title: Computational Chemistry Applied to Hydrocarbon Functionalization by Iron Catalysts, Oxidation State Characterization, and Electrides Design
Author: Postils Ribó, Verònica
Director: Solà i Puig, Miquel; Luis Luís, Josep M.
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2018-05-07
PDF
ABSTRACT

---

Title: Rhodium-catalysed [2+2+2] cycloaddition reactions for the preparation of highly functionalised cyclic compounds
Author: Cassú Ponsatí, Daniel
Director: Roglans Ribas, Anna; Solà i Puig, Miquel; Pla Quintana, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2018-04-20
PDF
ABSTRACT

---

Title: Cobalt – Catalyzed C-H funtionalization: From mechanistic studies to synthetic methodologies
Author: Planas Fàbrega, Oriol
Director: Company Casadevall, Anna; Ribas Salamaña, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2018-02-23
PDF
ABSTRACT

---

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: Solà i Puig, Miquel; Poater Teixidor, Jordi; Feixas Geronès, Ferran
Department: Universitat de Girona. Institut de Química Computacional i Catàlis
Defense date: 2017-11-22
PDF
ABSTRACT

---

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: 2017-11-17
PDF
ABSTRACT

---

Title: New challenges in Rh(I)-catalysed [2+2+2] cycloaddition reactions
Author: Fernández Wang, Martí
Director: Roglans Ribas, Anna; Pla Quintana, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2017-07-20
PDF
ABSTRACT

---

Title: High-valent iron complexes supported with tetradentate and pentadentate ligands based on the triazacyclononane scaffold
Author: Sabeña Vila, Gerard
Director: Costas Salgueiro, Miquel; Lloret Fillol, Julio
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2017-06-23
PDF
ABSTRACT

---

Title: Estudi de l’activitat antitumoral de nous compostos basats en metalls de transició
Author: González Bártulos, Marta
Director: Ribas Salamaña, Xavi; Massaguer Vall-llovera, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2017-03-17
PDF
ABSTRACT

---

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: 2017-03-10
PDF
ABSTRACT

---

Title: New carbocyclisations of polyunsaturated hydrazones catalysed by rhodium(I)
Author: Torres Anton, Òscar
Director: Pla i Quintana, Anna; Roglans i Ribas, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2017-02-24
PDF
ABSTRACT

---

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: 2017-02-17
PDF
ABSTRACT

---

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: Duran i Portas, Miquel; Duran i Carpintero, Josep
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2017-02-07
PDF
ABSTRACT

---

Title: Development of structurally and electronically versatile aminopyridine cobalt complexes for photo-(electro) reduction of water and ketones
Author: Call Quintana, Arnau
Director: Costas Salgueiro, Miquel; Lloret Fillol, Julio
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2016-12-13

---

Title: Reactiviry of fullerenes, endohedral metallofullerenes, and nanotubes, and their possible application in solar energy conversion.
Author: Martínez López, Juan Pablo
Director: Solà Puig, Miquel; Poater Teixidor, Albert; Bickelhaupt, Matthias; Osuna Oliveras, Sílvia
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2016-11-18
PDF
ABSTRACT

---

Title: Bioinspired copper and nonheme iron models for oxygen activation: unprecedented reactivities
Author: Serrano Plana, Joan
Director: Company Casadevall, Anna; Costas Salgueiro, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2016-07-26
PDF
ABSTRACT

---

Title: Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts
Author: Acuña Pares, Ferran
Director: Lloret Fillol, Julio; Luis Luis, Josep M.
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2016-07-20
PDF
ABSTRACT

---

Title: Highly enantioselective epoxidation with hydrogen peroxide and biologically inspired iron and manganese catalysts
Author: Cussó Forest, Olaf
Director: Costas Salgueiro, Miquel; Ribas Salamaña, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2016-06-20
PDF
ABSTRACT

---

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: 2015-07-28
PDF
ABSTRACT

---

Title: Analysis of cooperation and electron delocalization in intermolecular hydrogen bonds
Author: Guillaumes Domènech, Laia
Director: Simon Rabasseda, Sílvia; Fonseca Guerra, Célia
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2015-06-15
PDF
ABSTRACT

---

Title: Structure and reactivity of endohedral (metallo)fullerenes
Author: García Borràs, Marc
Director: Luis Luis, Josep M.; Solà Puig, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2015-05-29
PDF
ABSTRACT

---

Title: Synthesis of Molecular Nanocapsules for Supramolecular Host-Guest Chemistry and Enzyme-Like Catalysis
Author: García Simón, Cristina
Director: Ribas Salamaña, Xavi; Costas Salgueiro, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2015-04-10
PDF
ABSTRACT

---

Title: Model aryl halide macrocyclic substrates for the elucidation of coinage metal catalysed cross-coupling reaction mechanisms
Author: Font Molins, Marc
Director: Ribas Salamaña, Xavi; Costas Salgueiro, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2015-02-13
PDF
ABSTRACT

---

Title: Peptide conjugates containing chlorambucil or tetradentate aminopyridine ligands for anticancer treatment
Author: Soler Vives, Marta
Director: Costas Salgueiro, Miquel; Planas Grabuleda, Marta; Feliu Soley, Lídia
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2015-02-02
PDF
ABSTRACT

---

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: 2014-09-19
PDF
ABSTRACT

---

Title: Development of Highly Structured Non-Heme Iron Catalysts for Selective C-H Group Oxidations
Author: Canta Roldós, Mercè
Director: Ribas Salamaña, Xavi; Costas Salgueiro, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2014-07-29
PDF
ABSTRACT

---

Title: Iron and Iridium molecular complexes for water oxidation catalysis
Author: Codolà Duch, Zoel
Director: Lloret Fillol, Julio; Costas Salgueiro, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2014-07-11
PDF
ABSTRACT

---

Title: Transition metal-catalyzed [2+2+2] cycloaddition reactions. Methodology and mechanism
Author: Parera Briansó, Magda
Director: Roglans Ribas, Anna; Pla Quintana, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2014-05-20
PDF
ABSTRACT

---

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: 2014-04-11
PDF
ABSTRACT

---

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: 2013-12-13
PDF
ABSTRACT

---

Title: On the use of energy decomposition analyses to unravel the origin of the relative stabilities of isomers
Author: El Hamdi Lahfid, Majid
Director: Solà i Puig, Miquel; Poater i Teixidor, Jordi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2013-10-15
PDF
ABSTRACT

---

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: Costas Salgueiro, Miquel; Ribas Salamaña, Xavi
Department: Universitat de Girona. Departament de Química
Defense date: 2013-06-14
PDF
ABSTRACT

---

Title: Computational modeling of charge transfer in nucleobase-aromatic amoni acid complexes
Author: Butchosa Robles, Cristina
Director: Voityuk, Alexander; Simon Rabasseda, Sílvia
Department: Universitat de Girona. Departament de Química
Defense date: 2012-06-22
PDF
ABSTRACT

---

Title: Reactivity of well-defined organometallic copper(III) complexes in carbon-heteroatom bond forming reactions
Author: Casitas Montero, Alícia
Director: Ribas Salamaña, Xavi; Costas Salgueiro, Miquel
Department: Universitat de Girona. Departament de Química
Defense date: 2012-06-01
PDF
ABSTRACT

---

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: 2012-04-27
PDF
ABSTRACT

---

Title: Reaccions de cicloaddició [2+2+2] catalitzades per Rh(I)
Author: Garcia López, Lídia
Director: Roglans Ribas, Anna; Pla Quintana, Anna
Department: Universitat de Girona
Defense date: 2012-02-24
PDF
ABSTRACT

---

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: Costas Salgueiro, Miquel; Ribas Salamaña, Xavi
Department: Universitat de Girona. Departament de Química
Defense date: 2011-12-20
PDF
ABSTRACT

---

Title: Rhodium(I) catalyzed [2+2+2] cycloaddition reactions: experimental and theoretical studies
Author: Dachs Soler, Anna
Director: Roglans Ribas, Anna; Solà i Puig, Miquel
Department: Universitat de Girona. Departament de Química
Defense date: 2011-07-29
PDF
ABSTRACT

---

Title: Mechanism of action of cyclic antimicrobial peptides
Author: Díaz i Cirac, Anna
Director: Salvador Sedano, Pedro; Planas i Grabuleda, Marta; Feliu Soley, Lídia
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2011-07-01
PDF
ABSTRACT

---

Title: Analysis of chemical bonding and aromaticity from electronic delocalization descriptors
Author: Feixas Geronès, Ferran
Director: Solà i Puig, Miquel; Poater i Teixidor, Jordi; Matito i Gras, Eduard
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2011-02-04
PDF
ABSTRACT

---

Title: Dihydrogen bonds: a study
Author: Hugas Germà, David
Director: Duran i Portas, Miquel; Simon i Rabasseda, Sílvia
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2010-10-21
PDF
ABSTRACT

---

Title: Bioinspired iron and manganese catalysts for the effective and selective oxidation of alkanes and alkenes
Author: Gómez Martín, Laura
Director: Ribas Salamaña, Xavi; Costas Salgueiro, Miquel
Department: Universitat de Girona. Departament de Química
Defense date: 2010-06-04
PDF

---

Title: Theoretical studies of the exohedral reactivity of fullerene compounds
Author: Osuna Oliveras, Sílvia
Director: Swart, Marcel; Solà i Puig, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2010-03-26
PDF
ABSTRACT

---

Title: Basis set superposition error effects, excited-state potential energy surface and photodynamics of thymine
Author: Asturiol Bofill, David
Director: Salvador Sedano, Pedro; Duran i Portas, Miquel; Blancafort San José, Lluís
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2010-02-05
PDF
ABSTRACT

---

Title: Theoretical study of catalytic reactions of carbenes: haptotropic rearrangements and the Dötz reaction
Author: Jiménez Halla, José Óscar Carlos
Director: Robles García, Juvencio; Solà i Puig, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2009-10-16
PDF

---

Title: Theoretical studies of systems of biochemical interest containing Fe and Cu transition metals
Author: Güell Serra, Mireia
Director: Swart, Marcel; Solà i Puig, Miquel; Luis Luis, Josep M.
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2009-07-30
PDF

---

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: 2008-12-19
PDF

---

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: 2007-04-27
PDF

---

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: Solà i Puig, Miquel; Duran i Portas, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2006-07-07
PDF

---

Title: Isomerism and C-H, C-C, O-O, C-O bond activation studies by transition metals
Author: Poater Teixidor, Albert
Director: Solà i Puig, Miquel; Duran i Portas, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2006-04-24
PDF

---

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: Llobet Dalmases, Antoni; Rodríguez Pizarro, Montserrat; Roglans i Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 2006-03-10
PDF
ABSTRACT

---

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: 2006-02-10
PDF
ABSTRACT

---

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: 2004-11-23
PDF

---

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: 2004-06-29
PDF

---

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: Solà i Puig, Miquel; Luis Luis, Josep M.
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2004-06-11
PDF

---

Title: Single and multiple addition to C60. A computational chemistry study
Author: Cases Amat, Montserrat
Director: Solà i Puig, Miquel; Duran i Portas, Miquel
Department: Universitat de Girona. Departament de Química
Defense date: 2003-09-30
PDF

---

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: Solà i Puig, Miquel; Duran i Portas, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2003-04-28
PDF

---

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: 2001-12-20
PDF

---

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: 1999-06-28
PDF

---

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: Solà i Puig, Miquel; Duran i Portas, Miquel
Department: Universitat de Girona. Departament de Química
Defense date: 1999-01-01

---

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: 1998-07-24
PDF

---

Title: On the mechanisms of Transition-Metal Catalyzed Model Reactions of Industrial and Synthetic Importance: A Density Functional Study.
Author: Torrent Jerez, Mariazel
Director: Solà i Puig, Miquel; Duran i Portas, Miquel
Department: Universitat de Girona. Departament de Química
Defense date: 1998-01-01

---

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: 1997-05-16
PDF

---