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

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Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

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

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

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Bioinspired iron models: from diiron complexes to supramolecular functionalized metallocavitands

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

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

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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 exploration and design of HHDH variants with novel synthetically useful functionalities

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

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Computational studies of enzymatic and biomimetic catalysts

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Computational studies of epoxide hydrolase-catalyzed ring-opening reactions

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Computational studies of the conformational landscape of allosteric and enantioselective enzymes

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Computational studies oriented towards the development of a greener chemistry

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Computational study of nuclear magnetic shielding constants

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

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Density functional theory to the rescue of transition-metal chemistry

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Desenvolupament computacional de la semblança molecular quàntica

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

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

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Development and application of new methodologies for chemical bonding analysis

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

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

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