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


Title: Bioinspired iron models: From diiron complexes to supramolecular functionalized metallocavitands
Author: Diego Vidal Sánchez
Director: Costas Salgueiro, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2019-07-24


Title: Rational design of bioinspired iron and manganese catalysts for the effective and selective epoxidation of alkenes and oxidation of alkanes
Author: Carlota Clarasó Petit
Director: Costas Salgueiro, Miquel; Polo Ortiz, Alfonso
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2019-02-08
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ABSTRACT


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


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


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


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


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


Title: Cobalt – Catalyzed C-H funtionalization: From mechanistic studies to synthetic methodologies
Author: Planas Fàbrega, Oriol
Director: Company, Anna and Ribas, Xavi
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2018-02-23
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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: Miquel Solà, Jordi Poater, Ferran Feixas
Department: Universitat de Girona. Institut de Química Computacional i Catàlis
Defense date: 2017-11-22
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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
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ABSTRACT


Title: New challenges in Rh(I)-catalysed [2+2+2] cycloaddition reactions
Author: Fernández Wang, Martí
Director: Roglans, Anna; Pla Quintana, Anna
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2017-07-20
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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
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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
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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
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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: Anna Company Casadevall
Department: Universitat de Girona. Departament de Química
Defense date: 2017-02-17
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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
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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
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ABSTRACT


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: 2016-07-26
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ABSTRACT


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 Ma. Luis Luis
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2016-07-20
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ABSTRACT


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


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


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


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


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


Title: Peptide conjugates containing chlorambucil or tetradentate aminopyridine ligands for anticancer treatment
Author: Soler Vives, Marta
Director: Costas, Miquel. Planas, Marta. Feliu, Lídia
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2015-02-02
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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, Lluís
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2014-09-19
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ABSTRACT


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


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


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: 2014-05-20
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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
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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
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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
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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
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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: 2012-06-22
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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
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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 i Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 2012-04-27
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Title: Reaccions de cicloaddició [2+2+2] catalitzades per Rh(I)
Author: Garcia López, Lídia
Director: Dra. Anna Roglans. Dra. Anna Pla-Quintana
Department: Universitat de Girona
Defense date: 2012-02-24
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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
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Title: Rhodium(I) catalyzed [2+2+2] cycloaddition reactions: experimental and theoretical studies
Author: Anna Dachs Soler
Director: Dr. Miquel Solà, Dra. Anna Roglans.
Department: Universitat de Girona. Departament de Química
Defense date: 2011-07-29
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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
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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
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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
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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
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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
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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
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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: Robles García, Juvencio. Solà i Puig, Miquel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2009-10-16
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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 Maria
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2009-07-30
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Title: Síntesi i reactivitat de nous macrocicles nitrogenats poliinsaturats
Author: González Molina, Iván
Director: Roglans i Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 2008-12-19
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Title: Síntesi de nous macrocicles nitrogenats poliinsaturats. Estudis de coordinació i reactivitat
Author: Anna Torrent Palomeras
Director: Dra. Anna Roglans
Department: Universitat de Girona. Departament de Química
Defense date: 2007-04-27
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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
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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
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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 Codirector: Rodríguez Pizarro, Montserrat; Roglans i Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 2006-03-10
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Title: Nous complexos de pal·ladi amb lligands macrocíclics triolefínics. Estructura i aplicacions
Author: Masllorens i Llinàs, Judit
Director: Roglans i Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 2006-02-10
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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 i Ribas, Anna
Department: Universitat de Girona. Departament de Química
Defense date: 2004-11-23
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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
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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 Maria
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2004-06-11
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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
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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
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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
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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: 1999-06-28
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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
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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
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