Departament de Química Física: Recent submissions
Now showing items 21-40 of 77
Understanding and predicting magnetic coupling in complex systems: from inorganic complexes to organic polyradicals
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 ...
Col·lisions ió - molècula: reaccions químiques i agregats iònics
Aquesta Tesi tracta de les reaccions en fase gas generades per col•lisions entre ions i molècules neutres, estudiant per la vessant experimental i la teòric-computacional els processos plantejats. La memòria està dividida ...
Síntesis y caracterización de electrocatalizadores polimetálicos basados en Pt con estructura núcleo-corteza para pilas de combustible de electrolito polimérico
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 ...
Radical-Pair Formation in Organic π-Stacked Architectures
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 ...
Quantum dynamics of physicochemical processes in superfluid (4)He nanodroplets
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 ...
Single and coupled electrochemical treatment of food azo dyes
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 ...
Anodic tin oxide films: fundamentals and applications
The study of the electrochemical oxidation behaviour of tin in alkaline media, the development of anodic self-ordered tin oxide nanostructures and its application to laboratory scale devices have been the main focus of ...
Colloidal Dispersions in Fluid Media: Electric, Magnetic and Light Control
In the present thesis I have worked with particle dispersion in water as well as in liquid crystal. As the first study of this thesis, I have studied the aggregation of isotropic (spherical) and elongated anisometric ...
A network-based approach to cell metabolism: from structure to flux balances
The thesis called “A network-based approach to cell metabolism: from structure to flux balances” shows how the vision of cell metabolism as a whole allows to unveil new mechanisms and responses impossible to reach by ...
A Study of Nanostructuring Effects on Model Heterogeneous Catalysts
The role of heterogeneous catalysts in modern society is immense. The majority of catalysts are nanostructured solely in order to increase the fraction of atoms on their surface. The nanostructuring, however, introduces ...
Computational Modeling of Molecular Magnetic Materials
Molecular materials have raised much interest in the last decades in the quest for new multifunctional devices. Among the multiple properties that those materials may present, one of the most typical is magnetism, which ...
Desarrollo de péptidos fotoconmutables para el control de la actividad celular
Las interacciones proteína-proteína son determinantes para las funciones biológicas y constituyen dianas terapéuticas de gran interés. Muchas de ellas son mediadas por péptidos cortos donde una secuencia lineal adopta una ...
Tratamiento electroquímico de fármacos y colorantes en medio acuoso mediante procesos de oxidación avanzada
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 ...
Effect of Dimensionality and Polymorphism on the properties of ZnO
Throughout this thesis, we have studied ZnO and its properties in a bottom-up manner through a dimensionality range starting from 0D nanoparticles to 3D bulk phases. For the 0D clusters and the 2D nanofilms studied we also ...
Long, Multicenter Bonding Present in Radical-Radical Interactions: A Computational Study
It is well established that organic radical-anions, such as reduced tetracyanoethylene (i.e., [TCNE]•(-)), may form dianionic dimers exhibiting long, multicenter bonding. This bond arises from the overlap of the b(2g) SOMOs ...
Estudi experimental i teòric de la dinàmica de les reaccions ió-molècula
Iso-chloropropane dehydrohalogenation processes by alkali ion collisions (Li, Na and K) have been studied from a theoretical and an experimental point of view. Both methods have detected the following channels:(1): C(3)H(7)Cl ...
Physico-chemical phenomena in soft monolayers: chiral recognition, microfluidics and protein interactions
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 ...
Estudi teòric de l’estereodinàmica de rotors i engranatges moleculars
Els rotors, motors i engranatges moleculars són molècules o sistemes moleculars que tenen com a característica que presenten moviments conformacionals de gran amplitud, majoritàriament associats a rotacions internes al ...
Theoretical modeling of heterogeneous catalysts based on platinum and cerium oxide
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, ...
Mineralización de fármacos sulfamidas por métodos electroquímicos de oxidación avanzada
Esta tesis doctoral versa sobre el tratamiento de aguas contaminadas con fármacos sulfamidas como el ácido sulfanílico (SA), la sulfanilamida (SNM) y la sulfametazina (SMZ). Estos compuestos se han degradado en una disolución ...
