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

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

Now showing items 1-24 of 42

Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

2011-02-04 Thesis

Feixas Geronès, Ferran

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

2010-02-05 Thesis

Asturiol Bofill, David

Bioinspired iron models: from diiron complexes to supramolecular functionalized metallocavitands

2019-07-24 Thesis

Vidal Sánchez, Diego

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

2020-12-03 Thesis

Dantignana, Valeria

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

2017-02-13 Thesis

Gabarda Mallorquí, Ariadna

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

2020-01-14 Thesis

Roldán Gómez, Steven

Computational studies of enzymatic and biomimetic catalysts

2018-12-18 Thesis

Romero Rivera, Adrian

Computational studies of the conformational landscape of allosteric and enantioselective enzymes

2021-02-12 Thesis

María Solano, Miguel Ángel

Computational studies oriented towards the development of a greener chemistry

2021-03-26 Thesis

Luque Urrutia, Jesús Antonio

Computational study of nuclear magnetic shielding constants

2017-11-17 Thesis

Castro Aguilera, Abril Carolina

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

2020-01-31 Thesis

Artigas Ruf, Albert

Desenvolupament computacional de la semblança molecular quàntica

1997-05-16 Thesis

Constans Nierga, Pere

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

1999-06-28 Thesis

Luis Luis, Josep Maria

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

2004-06-11 Thesis

Torrent Sucarrat, Miquel

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

2014-07-29 Thesis

Canta i Roldós, Mercè

Development of new tools for local electron distribution analysis

2014-04-11 Thesis

Ramos Cordoba, Eloy

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

2006-07-07 Thesis

Matito i Gras, Eduard

Dihydrogen bonds: a study

2010-10-21 Thesis

Hugas Germà, David

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

2017-11-22 Thesis

El Bakouri, Ouissam

First row transition metal carbenes: from supporting ligands to organic reactive fragments

2019-09-27 Thesis

Rodríguez Serrat, Mònica

Gold complexes for homogeneous cross-coupling catalysis and migratory insertion reactions

2018-06-21 Thesis

Serra Parareda, Jordi

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

2016-06-20 Thesis

Cussó Forest, Olaf

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

2001-12-20 Thesis

Salvador Sedano, Pedro

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

1998-07-24 Thesis

Simon i Rabasseda, Sílvia

Now showing items 1-24 of 42