Universitat de Barcelona
Now showing items 1-18 of 18
Purely organic radical-based materials constitute a promising approach for the miniaturization of devices due to their interesting optical, electronic and magnetic properties, and are good candidates to substitute scarce ...
The research presented in this thesis contributes to the understanding of both titania and silicate nanosystems by providing new information on energetic stability and properties of nanometer sized particles using computational ...
The objective of this PhD thesis has been the study of the mechanisms that stabilize high-spin states in organic molecule-based magnetic materials. These materials require organic radicals with permanent magnetic moment ...
I have carried out this thesis in the Biophysical Chemistry of Macromolecules and Colloids research group of the University of Barcelona. In the recent years, the research group have made significant contributions to the ...
The thesis entiteled “Density Functional Modelling of Materials for Fuel Cell Catalysts with Reduced Content of Critical Components” deals with the following studies: • Adsorption sites at the {100} nanofacets of ceria ...
En aquesta tesi s’han realitzat càlculs DFT per tal d’estudiar els sistemes TiO2 i ZnO i poder analitzar-ne les característiques de l’estructura electrònica, geometria i estabilitat energètica principalment. Primerament ...
Electron Transfer (ET) plays essential roles in crucial biological processes such as cell respiration and photosynthesis. It takes place between redox proteins and in protein complexes that display an outstanding efficiency ...
Our society has a problem with the use of fossil fuels, due to the vast and exceeding emissions derived from human activities. Two ways could be consider to mitigate these harmful effects. On the one hand, the capture, ...
Natural Gas with more than 80% methane has a liquefaction temperature around -165 ° C. Temperature at which the gas reduces its volume by a factor of 600/1. This operating temperature makes the use of ferritic materials ...
Properties of nanomaterials are known to be size dependent and generally are very different from those of the corresponding bulk. Such behaviour, which is strongly system and structure dependent, allows one to tune material’s ...
Two main topics are treated in this doctoral thesis from a theoretical and computational point of view: the gas capture and separation from post-combustion flue gases, and the enhanced oil recovery from oil reservoirs. The ...
The research work presented in this thesis is divided in two main topics: gas separation and heterogeneous catalysis. Although the systems studied in one part and another are quite different, they share two fundamental ...
Quantum confinement effects, understood as the changes on the structure and dynamics of a molecule when it goes from a free environment to a cavity with some characteristic length of the order of the nanometer, represent ...
In this work, we characterized and studied the properties associated to DTA-based bistable organic molecular magnetic systems, namely PDTA and TDPDTA, respectively. In both cases, the low and high temperature phases have ...
La proyección fría es una técnica de proyección térmica que permite la obtención de recubrimientos metálicos y metal/cerámicos con estructuras densas (porosidad inferior a 0,1%) y libres de óxidos. De manera general, ésta ...
The study of superfluid helium has been carried out mainly by physicists. In recent years, taking advantage of the potentialities presented by superfluid helium nanodroplets (HeNDs) as inert matrices at very low temperatures ...
In this thesis, different organic and organometallic molecules with interest for optoelectronic applications have been studied from a computational standpoint. The work presented in this thesis belongs to the molecular ...
Particles dispersed in nematic liquid crystals (NLCs), also called nematic colloids, are nowadays typical experimental systems studied in the field of Soft Matter. In this scenario, the interactions and forces between ...
