Browsing Institut de Química Computacional i Catàlisi (IQCC) by Title

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

Thesis open access ​

​

Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

Thesis open access ​

​

Basis set superposition error effects, excited-state potential energy surface and photodynamics of thymine

Thesis open access ​

​

Bioinspired iron models: from diiron complexes to supramolecular functionalized metallocavitands

Thesis open access ​

​

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

Thesis open access ​

​

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

Thesis open access ​

​

Canvis recents en el consum i la gestió de l'aigua en espais turístics. El cas de la Costa Brava (Girona)

Thesis open access ​

​

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

Thesis open access ​

​

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

Thesis open access ​

​

Computational studies of enzymatic and biomimetic catalysts

Thesis open access ​

​

Computational studies of epoxide hydrolase-catalyzed ring-opening reactions

Thesis open access ​

​

Computational studies of the conformational landscape of allosteric and enantioselective enzymes

Thesis open access ​

​

Computational studies oriented towards the development of a greener chemistry

Thesis open access ​

​

Computational study of nuclear magnetic shielding constants

Thesis open access ​

​

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

Thesis open access ​

​

Desenvolupament computacional de la semblança molecular quàntica

Thesis open access ​

​

Desenvolupament, implementació i aplicació de nova metodologia pel càlcul de la contribució vibracional a les propietats elèctriques: contribucions de relaxació nuclear i curvatura

Thesis open access ​

​

Desenvolupament, implementació i aplicació de noves metodologies per a l'estudi de la reactivitat química i de les propietats òptiques no lineals

Thesis open access ​

​

Development of highly structured non-heme iron catalysts for selective C-H group oxidations

Thesis open access ​

​

Development of new tools for local electron distribution analysis

Thesis open access ​

​

Development of structurally and electronally versatile aminopyridine cobalt complexes for photo-(electro) reduction of water and ketones

Thesis open access ​

​

Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity

Thesis open access ​

​

Dihydrogen bonds: a study

Thesis open access ​

​

Electronic structure, chemical bonding, and electronic delocalization of organic and inorganic systems with three-dimensional or excited state aromaticity

Thesis open access ​

​