Tesis doctorals (IQCC)

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Jerarquia  ​

Development of novel computational protocols for the design of efficient enzymes

Tesi open access ​

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Exploring the reactivity of in situ generated metal vinylcarbenes

Tesi embargoed access ​

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

Tesi 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

Tesi embargoed access ​

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

Tesi open access ​

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

Tesi embargoed access ​

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Density functional theory to the rescue of transition-metal chemistry

Tesi 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

Tesi open access ​

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Multiscalar strategies for the characterization of engineered P450 enzymes

Tesi open access ​

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

Tesi open access ​

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

Tesi open access ​

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

Tesi open access ​

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Development and application of new methodologies for chemical bonding analysis

Tesi open access ​

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

Tesi open access ​

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Computational studies of epoxide hydrolase-catalyzed ring-opening reactions

Tesi 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

Tesi open access ​

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

Tesi open access ​

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Enzymatic and bioinspired iron oxidation chemistry: a computational study

Tesi open access ​

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

Tesi open access ​

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Computational studies oriented towards the development of a greener chemistry

Tesi open access ​

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Computational studies of the conformational landscape of allosteric and enantioselective enzymes

Tesi 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

Tesi open access ​

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

Tesi open access ​

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

Tesi open access ​

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