Now showing items 1802-1821 of 11039

    Computational Analyses of CO2 Electroreduction and C Interactions with Transition Metals 

    Piqué Caufapé, Oriol (Date of defense: 2022-05-03)

    Catalysis is ubiquitous in chemical industries since it accelerates chemical reactions, thereby saving considerable amounts of energy. Most catalytic processes in industry are heterogeneous in nature, typically involving ...

    Computational analysis of schizophrenia: Implementation of a multivariate model of anatomical differences 

    Monté Rubio, Gemma C. (Date of defense: 2015-12-17)

    Chronic schizophrenia has been widely studied, consistent findings have shown the anatomical pattern associated with this disease, but the clinical picture is often undifferentiated at first presentation. Finding morphometric ...

    Computational and biophysical approaches for the discovery of Tribbles pseudokinases modulators 

    Salamanca Viloria, Juan (Date of defense: 2022-05-27)

    Tribbles (TRIB) homologues proteins are a family of three pseudokinases withan important role in controlling immunity, metabolism, and cancer throughprotein-protein interactions (PPIs). TRIB pseudokinases have the same ...

    Computational design of oxidoreductases for industrial applications 

    Sancho Jodar, Ferran (Date of defense: 2019-11-22)

    Enzyme catalysis has been scaled up for several industrial sectors during the last decades, including pharmaceutics, food and beverages. This raised the interest of other industries such as energy or paper and pulp sectors, ...

    Computational Infrastructures for biomolecular research 

    Codó Tarraubella, Laia (Date of defense: 2019-12-03)

    Recently, research processes in Life sciences have evolved at a rapid pace. This evolution, mainly due to technological advances, offers more powerful equipment and generalizes the digital format of research data. In the ...

    Computational insights into carbohydrate epimerase mechanisms 

    Esquivias Bautista de Lisbona, Oriol (Date of defense: 2023-11-17)

    [eng] Carbohydrates, as the most abundant biomolecules, play a myriad of roles and functions in biological systems. Unlike the building blocks of proteins, amino acids, whose chemical structure can vary significantly, ...

    Computational Intelligence Techniques for Electro-Physiological Data Analysis 

    Riera Sardà, Alexandre (Date of defense: 2012-11-09)

    This work contains the efforts I have made in the last years in the field of Electrophysiological data analysis. Most of the work has been done at Starlab Barcelona S.L. and part of it at the Neurodynamics Laboratory of ...

    Computational Modeling of Molecular Magnetic Materials 

    Vela Llausí, Sergi (Date of defense: 2014-09-10)

    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 ...

    Computational modeling of transition metals carbides with relevant to nanotechnology and catalysis 

    Piñero Vargas, Juan José (Date of defense: 2021-12-15)

    The work carried out in this thesis is based on the study of transition metal carbides (TMCs) as catalysts study from a theoretical point of view, using the techniques of Computational Chemistry. TMC materials have been ...

    Computational modelling of magnetic and conductive properties of multifunctional molecular materials 

    Roncero Barrero, Cristina (Date of defense: 2022-09-23)

    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 ...

    Computational Modelling of the pH Effect on Intrinsically Disordered Proteins 

    Privat Contreras, Cristian (Date of defense: 2023-04-20)

    [eng] Intrinsically disordered proteins (IDPs) landed on the molecular biology framework at the turn of the 20th century to challenge the established protein function- structure paradigm. Due to their inherent flexibility ...

    Computational Modelling of TiO2 and Mg-silicate nanoclusters and nanoparticles - Crystallinity and Astrophysical Implications 

    Macià Escatllar, Antoni (Date of defense: 2020-09-04)

    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 ...

    Computational modelling to study medium effect over molecules and biopolymers of interest in biomedicine 

    Barazorda Ccahuana, Haruna Luz (Date of defense: 2023-11-17)

    [eng] Computational simulation technologies facilitate the resolution of complex biomedical problems by helping researchers predict what will happen in a natural system in response to various external conditions. The main ...

    Computational principles of early vision for explaining a broad range of brightness and lightness phenomena 

    Lerer Gornatti, Alejandro (Date of defense: 2022-02-17)

    [eng] Although visual perception has been extensively studied for centuries, the underlying neural mechanisms remain puzzling. The present study aims to develop a computational model based on the low-level processing of ...

    Computational study and rational design of pluriZymes 

    Rodà Llordés, Sergi (Date of defense: 2023-01-10)

    [eng] The increase in production over the last centuries has come at the expense of compromising the environment, urging the need to find solutions. Enzymes are the essential molecules that make life kinetically possible. ...

    Computational study of DNA in non-canonical environment 

    Arcella, Annalisa (Date of defense: 2014-06-25)

    During my PhD thesis used theoretical techniques, in particular Molecular Dynamics to study the structural properties of nucleie acids in non-canonical environment, especially in the gas phase and apolar conditions. The ...

    Computational study of the emergent behavior of micro-swimmer suspensions 

    Alarcón Oseguera, Francisco (Date of defense: 2016-02-08)

    It is known that active particles induce emerging patterns as a result of their dynamic interactions, giving rise to amazing collective motions, such as swarming or clustering. Here we present a systematic numerical study ...

    Computational Study of the Mechanisms that Stabilize Organic Molecule‐Based Magnets 

    Lafuente Hernández, Mª Pilar (Date of defense: 2016-12-21)

    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 ...

    Computational Study of the Structure and Dynamics of Androgen Receptor Polyglutamine Tract 

    Topal, Busra (Date of defense: 2020-01-08)

    Polyglutamine (polyQ) tracts are low sequence complexity regions frequently found in transcription factors. Abnormal expansions of polyQ tracts in nine different proteins cause a family of neurodegenerative disorders called ...

    Computer-Aided Drug Design applied to marine drug discovery = Disseny de fàrmacs assistit per ordinador aplicat a la cerca de possibles fàrmacs marins 

    Llorach Parés, Laura (Date of defense: 2019-11-29)

    The potential of natural products in general, and marine natural products in particular, as pharmacological entities has been widely demonstrated in recent years. Marine benthic ecosystems contain an extraordinary range ...