Browsing Institut de Química Computacional i Catàlisi (IQCC) by Issue Date

Browsing Institut de Química Computacional i Catàlisi (IQCC) by Issue Date

Now showing items 1-24 of 62

Desenvolupament computacional de la semblança molecular quàntica

1997-05-16 Thesis

Constans Nierga, Pere

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

1998-07-24 Thesis

Simon i Rabasseda, Sílvia

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

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

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

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

2004-06-29 Thesis

Gallegos Saliner, Ana

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

2006-04-24 Thesis

Poater Teixidor, Albert

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

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

2009-07-30 Thesis

Güell Serra, Mireia

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

2009-10-16 Thesis

Jiménez Halla, José Óscar Carlos

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

2010-02-05 Thesis

Asturiol Bofill, David

Theoretical studies of the exohedral reactivity of fullerene compounds

2010-03-26 Thesis

Osuna Oliveras, Sílvia

Dihydrogen bonds: a study

2010-10-21 Thesis

Hugas Germà, David

Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

2011-02-04 Thesis

Feixas Geronès, Ferran

Mechanism of action of cyclic antimicrobial peptides

2011-07-01 Thesis

Díaz i Cirac, Anna

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

2013-10-15 Thesis

El Hamdi Lahfid, Majid

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

2013-12-13 Thesis

Horbatenko, Yevhen

Development of new tools for local electron distribution analysis

2014-04-11 Thesis

Ramos Cordoba, Eloy

Iron and iridium molecular complex for water oxidation catalysis

2014-07-11 Thesis

Codolà Duch, Zoel

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

2014-07-29 Thesis

Canta i Roldós, Mercè

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

2014-09-19 Thesis

Ruiz-Barragán, Sergi

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

2015-04-10 Thesis

García Simón, Cristina

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

2016-06-20 Thesis

Cussó Forest, Olaf

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

2016-07-20 Thesis

Acuña-Parés, Ferran

Now showing items 1-24 of 62