Institut de Química Computacional i Catàlisi (IQCC)

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L’Institut de Química Computacional i Catàlisi (IQCC) de la Universitat de Girona (UdG) és el resultat de la fusió de l'antic Institut de Química Computacional (IQC), el Grup de Recerca de Química Bioinorgànica i Supramolecular (QBIS) i l’Unitat d'Investigació de Metalls de Transició en Síntesi Orgànica (METSO). El denominador comú de gran part de la recerca que fa el nou IQCC és la catàlisi homogènia sostenible, abordada des del laboratori experimental i el computacional de forma simultània i coordinada al mateix temps. Els tres grups ja portaven a terme diferents projectes de col•laboració anteriorment, però l'esmentada unió neix amb la intenció de crear un grup d'investigació més potent i competitiu a nivell internacional, amb la catàlisi homogènia sostenible com eix vertebrador.

El 27/02/2013 l'Institut de Química Computacional (IQC) canvia el seu nom pel d' Institut de Química Computacional i Catàlisi (IQCC).
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Exploring the reactivity of in situ generated metal vinylcarbenes

Thesis embargoed access ​

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Applications of supramolecular nanocapsules: regioselective functionalization of fullerenes and molecular recognition of endohedral metallofullerenes

Thesis open access ​

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Oriented external electric fields in chemistry: development and application of new methods to simulate molecular response properties and reactivity

Thesis embargoed access ​

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Exploring the boundaries of aromaticity through computational analysis of excited states and complex molecular topologies

Thesis embargoed access ​

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Development of flexible cavitand receptors based on calix[5]arene. Rational design, synthesis and study of their properties

Thesis embargoed access ​

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Density functional theory to the rescue of transition-metal chemistry

Thesis open access ​

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Gold complexes based on (N,C) and (N,C,C) chelating ligands: ligand design and reactivity studies in cross-coupling catalysis

Thesis open access ​

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Multiscalar strategies for the characterization of engineered P450 enzymes

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Implementing amino acids in manganese-catalyzed biologically inspired oxidations: g-lactonization and ligand design

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Computational exploration and design of HHDH variants with novel synthetically useful functionalities

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Rhodium-catalyzed cyclization reactions of 1,5-bisallenes involving alkenes and alkynes: experimental and theoretical studies

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Development and application of new methodologies for chemical bonding analysis

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Elucidating the role of conformational dynamics of Aspergillus niger Monoamine oxidase towards enzymatic chiral amines synthesis

Thesis open access ​

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Computational studies of epoxide hydrolase-catalyzed ring-opening reactions

Thesis open access ​

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Bioinspired ligands and model substrates for the mechanistic elucidation of oxygen activation and cross-coupling reactions mediated by first-row transition metals

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Agua, actores sociales y servicios de los ecosistemas en la cuenca del río Muga. Una aproximación socioecológica

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Enzymatic and bioinspired iron oxidation chemistry: a computational study

Thesis open access ​

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Carboxylic acids as directing groups for intramolecular catalytic oxidation of unactivated C(sp3)-H bonds with bioinspired catalysts

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Computational studies oriented towards the development of a greener chemistry

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Computational studies of the conformational landscape of allosteric and enantioselective enzymes

Thesis open access ​

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Bioinspired metal-based oxidants: selectivity in catalytic hydroxylation of aliphatic C-H bonds and insight into the reactivity of oxoiron species

Thesis open access ​

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Supramolecular nanocapsules as platforms for molecular recognition and reactivity in confined spaces

Thesis open access ​

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Cyclization reactions for the functionalization of fullerenes: experimental and theoretical studies

Thesis open access ​

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Computational mechanistic studies of C-H and C-X activated organometallic species with first-row transition metals

Thesis open access ​

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