Examinar TD-Ciencias por departamento (eus.) "Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia"
Mostrando ítems 1-20 de 82
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A Rigorous Exploration of the Plexcitonic Phenomena: Hybridized Light-Matter States using Gold Nanoparticles and J-aggregates
(2024-05-10)This work is focused on investigating the interplay between plasmon-exciton interactions within strongly coupled plexcitonic systems. Here, gold nanoparticles were used as the plasmonic component and molecular chains known ... -
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Ab initio many-body perturbation theory to study molecular systems: from implementation to applications
(2022-10-04)The theory describing the interaction between light and matter at nanoscale is nearly as old as quantum mechanics. Over the years, it has been shown that such theoretical models not only enable materials scientists to ... -
Alkali metal salts based on novel anions for solid polymer electrolytes
(2021-09-13)The chemistry of the lithium salt employed plays a pivotal role in dictating the physico-chemical and electrochemical performance of any solid polymer electrolytes (SPEs), and thus also influences the performance of ... -
Atomic and molecular structures on a superconducting surface
(2023-05-04)This Ph. D. thesis studies the physical properties of magnetic impurities and spin chains on s-wavesuperconductors. This is an important field of research that has acquired particular importance in recentyears thanks to ... -
Biodegradable polyesters with potential applications in 3D printing: structure, morphology and crystallization
(2023-10-09)En este trabajo se han estudiado varios sistemas basados en poliésteres con el objetivo de ampliar su conocimiento y difundir su uso. La familia de poliésteres más investigada en esta tesis es la de los polihidroxialcanoatos ... -
Classical dynamics of gas-surface scattering: fundamentals and applications.
(2021-02-05)This thesis manuscript is devoted to the theoretical study of several reactive andnon-reactive processes that take place at the gas-solid interface. Two classical trajec-tory methods, different and complementary, were used ... -
Collective Electronic and Magnetic States in Two-Dimensional Transition Metal Dichalcogenides
(2022-03-25)Single-layer (SL) transition metal dichalcogenide (TMD) materials possess a variety of collective electronic phases such as superconductivity (SC), charge density wave (CDW) order, and magnetic correlations, which exhibit ... -
Computational Strategies to Explore Glycan Recognition and Protein Design
(2024-05-23)Embark on a dual exploration of carbohydrate recognition by lectins and protein design. This thesis delves into the intricacies of carbohydrate-protein interactions, the enhancement of protein properties, and the optimization ... -
Computational studies on photophysical properties of molecular aggregates
(2022-03-25)The present project is devoted to analyze the electronic structure of the ground and excited electronic states and the associated optical properties of organic dyes and supramolecular assemblies of potential interest for ... -
Computational study of Aromaticity in Porphyrinoid Systems and Photosensitizers from Chemical Bonding Descriptors
(2021-07-23)La presente tesis está dividida en dos bloques. El primer bloque se centra en una de las propiedadesafectadas por el error de deslocalización, la aromaticidad, presente en algunas aproximaciones delfuncional de la densidad. ... -
Computational study of statically confined electron systems by means of quantum chemical and machine learning techniques
(2022-10-05)Once the state of the art concerning Wigner molecules, Hooke atoms and some machine learningtechniques has been described, in this section the main goals of the present work will be provided. Weshall now list the mains ... -
Computer simulations of intrinsically disordered proteins in the hypoxic response
(2022-12-19)Las proteínas son biopolímeros esenciales en todos los organismos vivos encargadas de un gran número de funciones. Tradicionalmente, el paradigma estructura-función dictaba que todas las proteínas debían encontrarse plegadas ... -
Concentration fluctuations and broadening of the glass transition in dynamically asymmetric mixtures
(2023-01-31)La presente tesis doctoral trata sobre la caracterización de mezclas poliméricas compuestas por elastómeros de estireno-butadieno (SBR) y oligómeros de poliestireno (PS), usando materiales con distinta composición isotópica ... -
Crystallization and self-assembly of ferroelectric/piezoelectric materials designed for organic electronic devices
(2022-10-04)La presente tesis doctoral trata sobre la caracterización de diversos sistemas compuestos por PVDF. Este polímero aparte de buenas propiedades mecánicas también puede tener propiedades ferroeléctricas y piezoeléctricas, ... -
Crystallization studies and application of innovative solid polymer electrolytes for lithium batteries
(2022-02-14)En esta tesis de doctorado se estudiaron diferentes sistemas de electrolitos poliméricos, con el objetivo de ser utilizados en baterías de litio. Los sistemas poliméricos desarrolados se prepararon con la finalidad de ... -
Density functional theory for steady-state thermoelectric transport with applications to strongly correlated systems
(2021-12-15)Esta tesis se focaliza en el estudio del transporte eléctrico y térmico debido a electrones en el estado estacionario mediante la Teoría Funcional de la Densidad (DFT) desde un punto de vista teórico. Por un lado el estudio ... -
Desarrollo de recubrimientos para implantes dentales con sales de Ca y Sr, para optimizar los procesos iniciales de regeneración ósea.
(2021-07-07)Uno de los desafíos en la investigación de materiales consiste en desarrollar materiales y/o superficies que incrementen la tasa de éxito de los implantes dentales, pudiendo además recortar los tiempos de recuperación de ... -
Determination of nonlinear optical properties with quantum chemistry: from benchmarks to experimental systems
(2022-12-02)This thesis addresses different aspects related to the computation of nonlinear optical(NLO) properties, from the investigation of reference benchmark systems using highlyaccurate wavefunction methods to that of experimental ... -
Development of sensors for individual barium ion identification in the context of the NEXT experiment
(2023-06-23)Esta tesis recoge los resultados obtenidos durante los primeros pasos en el desarrollo de un quemo-sensor de bario dicatión para el experimento NEXT. Su funcionamiento se basa en convertir propiedades químicas del analito ...