Now showing items 58-77 of 77

    Optimització in silico de compostos antitumorals 

    Delgado Soler, Laura (Date of defense: 2011-06-27)

    La medicina personalitzada i les teràpies dirigides són, avui dia, estratègies emergents en les companyies farmacèutiques. L’objectiu global, a llarg termini, és desenvolupar tractaments dirigits cap a mecanismes moleculars ...

    Physico-chemical phenomena in soft monolayers: chiral recognition, microfluidics and protein interactions 

    Pulido Companys, Alba (Date of defense: 2014-07-18)

    In this thesis, several physico-chemical phenomena occurring at the two-dimensional environment of a Langmuir monolayer are studied. In the first section, the characterization of Langmuir monolayers of an azobenzene ...

    Preparació i caracterització de capes fines de materials moleculars orgànics derivats del tetratiafulvalè 

    Molas i Busquets, Sílvia (Date of defense: 2003-05-12)

    El descobriment i desenvolupament de materials moleculars orgànics (MMO) conductors, superconductors i magnètics ha comportat el naixement d'una nova disciplina científica pluridisciplinar: l'enginyeria de cristalls ...

    Probing the passivity of iron by electrochemical tunneling microscopy and spectroscopy 

    Diez Pérez, Ismael (Date of defense: 2006-12-01)

    OF THE PhD.<br/><br/><br/>This PhD project has been fully developed at the department of physical-chemistry of the University of Barcelona. The work involves a fundamental study of passivity on iron electrodes by using ...

    Procesos químicos con oxigeno y nitrógeno sobre beta-cristobalita: estudio teórico desde primeros principios. 

    Arasa Cid, Carina (Date of defense: 2007-11-30)

    El objetivo principal de esta tesis es el estudio de los procesos fisico-químicos que tienen lugar en las interfases gas-superficie sólida, partiendo desde primeros principios y haciendo un estudio de estructura electrónica, ...

    Processos d'electrocristal·lització i canvi de fase en la formació de pel·lícules anòdiques sobre l'elèctrode de mercuri 

    Sarret i Pons, Maria (Date of defense: 1986-01-01)

    Un gran nombre de reaccions electròdiques d'interès tecnològic, tals com reaccions en acumuladors, galvanitzats, anoditzats... , inclouen processos de deposició i formació de noves fases sobre la superfície de l'elèctrode. ...

    Quantum dynamics of physicochemical processes in superfluid (4)He nanodroplets 

    Vilà Casanovas, Arnau (Date of defense: 2015-09-30)

    The present thesis presents several theoretical studies on the dynamical processes of physicochemical interest involving superfluid helium (4He) nanodroplets. It has been developed a theoretical approach and computationally ...

    Radical-Pair Formation in Organic π-Stacked Architectures 

    Fumanal Quintana, Maria (Date of defense: 2015-10-30)

    Interest in organic molecule-based materials has extraordinarily grown in both the electronic and data storage industries. Specifically, research in the development of new plastic devices for technological proposes has ...

    Rational enzyme engineering of heme peroxidases through biophysical and biochemical modeling 

    Acebes Serrano, Sandra (Date of defense: 2016-09-08)

    Enzymes are proteins that catalyze biochemical reactions and their use report multiple advantages, as they can be very selective, low polluting (biodegradable), cheap and allow working in mild conditions compared with ...

    Reaccions d'oxidació del bor: B(2P) + OH(2PI) i B(2PI) + H2O(X1A1) 

    Albertí i Wirsing, Margarida (Date of defense: 1990-03-30)

    Per tal de dur a terme un càlcul de trajectòries dels sistemes B(2P) + OH(2pi) i B(2p) + H2O(XIA2), objectiu primordial del treball que es presenta, s'ha procedit a estudiar la superfície d'energia potencial (SEP) del ...

    Single and coupled electrochemical treatment of food azo dyes 

    Thiam, Abdoulaye (Date of defense: 2015-07-20)

    The present Doctoral Thesis constitutes a comprehensive study of the removal of food azo dyes in aqueous matrices by single and coupled electrochemical separation and destruction technologies. First, the work was focused ...

    Síntesis y caracterización de electrocatalizadores polimetálicos basados en Pt con estructura núcleo-corteza para pilas de combustible de electrolito polimérico 

    Caballero de Sánchez, Griselda Maruja (Date of defense: 2015-10-30)

    Las pilas de combustible están ya entrando en el mercado de consumo como fuentes de energía de dispositivos móviles y estacionarios. Son de especial interés las pilas de combustible de membrana de intercambio protónico ...

    Some insights on theoretical reaction dynamics: Use of absorbing potentials and exact three-dimensional calculations. 

    Huarte Larrañaga, Fermín (Date of defense: 1999-01-01)

    En la tesis doctoral se detallan los trabajos realizados en el marco del estudio de la dinámica de reacciones químicas elementales. La tesis está estructurada de modo que primero se muestran los resultados obtenidos para ...

    Structure and Physicochemical Properties of Phospholipidic Monolayers and Bilayers. LB and AFM Studies 

    Domènech Cabrera, Òscar (Date of defense: 2007-02-27)

    The main objective of this Ph. D. Thesis work was to study the physicochemical properties of the inner membrane of mitochondria and the interaction of "cyt c" with model membranes. Suitable techniques were used to accomplish ...

    Theoretical modeling of heterogeneous catalysts based on platinum and cerium oxide 

    Bruix Fusté, Albert (Date of defense: 2014-02-17)

    This thesis focuses on the computational study of models for platinum catalysts supported on cerium oxide (CeO2) which are of technological relevance. In these catalysts, ceria is often found acting as a non-inert support, ...

    Theoretical Study of Phospholipid Membranes: the Complex Role of Cholesterol and Lipid Unsaturation 

    Martínez-Seara Monné, Hector (Date of defense: 2010-05-07)

    The Doctoral dissertation titled “Theoretical Study of Phospholipid Membranes: the Complex Role of Cholesterol and Lipid Unsaturation” covers biological membrane modeling by means of molecular dynamics. The main focus ...

    Tin Oxide Gas Sensors: An Electrochemical Approach 

    Díaz Delgado, Raül (Date of defense: 2002-09-30)

    En la actualidad existe una preocupación creciente en lo concerniente a los problemas medioambientales provocados por la actividad humana y en cómo estos problemas pueden afectar a nuestra salud. Uno de los problemas ...

    Tratamiento electroquímico de fármacos y colorantes en medio acuoso mediante procesos de oxidación avanzada 

    Garcia Segura, Sergio (Date of defense: 2014-03-25)

    El principal objetivo de esta tesis ha sido el estudio de la aplicabilidad de procesos electroquímicos de oxidación avanzada (EAOPs) al tratamiento de aguas contaminadas con productos orgánicos persistentes. Los resultados ...

    Un estudio teórico de las reacciones elementales : C + FH --- CF + H y O + FH --- OF + H 

    Lucas Alcorta, José María (Date of defense: 1986-01-01)

    En el presente trabajo se realiza un estudio teórico de las reacciones del tipo átomo-molécula diatómica en las que interviene la molécula de fluoruro de hidrógeno, y los átomos de carbono y oxígeno. Comprende las dos ...

    Understanding and predicting magnetic coupling in complex systems: from inorganic complexes to organic polyradicals 

    Reta Mañeru, Daniel (Date of defense: 2016-01-22)

    This thesis presents a theoretical and computational approach to the accurate description of magnetic exchange interactions in a variety of complex systems. These include two main families of compounds. The first family ...