Listar Institut de Química Computacional i Catàlisi (IQCC) por fecha de publicación

Desenvolupament computacional de la semblança molecular quàntica

Tesi open access ​

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Interaccions moleculars: correcció de l'error de superposició de base i propietat de les funcions flotants

Tesi open access ​

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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

Tesi open access ​

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Implementation and application of basis set superposition error-correction schemes to the theoretical modeling of weak intermolecular interactions

Tesi open access ​

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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

Tesi open access ​

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Molecular quantum similarity in QSAR: applications in computer-aided molecular design

Tesi open access ​

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Isomerism and C-H, C-C, O-O, C-O bond activation studies by transition metals

Tesi open access ​

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

Tesi open access ​

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Theoretical studies of systems of biochemical interest containing Fe and Cu transition metals

Tesi open access ​

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Theoretical study of catalytic reactions of carbenes: haptotropic rearrangements and the Dötz reaction

Tesi open access ​

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

Tesi open access ​

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Theoretical studies of the exohedral reactivity of fullerene compounds

Tesi open access ​

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Dihydrogen bonds: a study

Tesi open access ​

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Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

Tesi open access ​

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Mechanism of action of cyclic antimicrobial peptides

Tesi open access ​

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On the use of energy decomposition analyses to unravel the origin of the relative stabilities of isomers

Tesi open access ​

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Structure and hydrogen dynamic behavior in proton sponge cations and organometallic complexes

Tesi open access ​

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Development of new tools for local electron distribution analysis

Tesi open access ​

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Iron and iridium molecular complex for water oxidation catalysis

Tesi open access ​

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

Tesi open access ​

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Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control

Tesi open access ​

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Synthesis of molecular nanocapsules for supramolecular host-guest chemistry and enzyme-like catalysis

Tesi open access ​

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Highly enantioselective epoxidation with hydrogen peroxide and biologically inspired iron and manganese catalysts

Tesi open access ​

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Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts

Tesi open access ​

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