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Now showing items 11-20 of 48
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 ...
Probing and tuning the electronic properties of low dimensional van der Waals materials
(2022-03-04)
The investigation on the physical properties of new materials is of fundamental importance to gain understanding and knowledge on systems and phenomena which one day may be exploited for revolutionary technological ...
Graphene-based bionanocomposites: synthesis, physical and antimicrobial properties.
(2021-01-18)
Polymer nanocomposites have emerged as an effective strategy to improve the structural and functional properties of polymers expanding their applications in different sectors such as construction, automobile or medical ...
Flavin-mediated bioorthogonal catalysis for drug activation.
(2021-10-07)
En mi tesis, he investigado la combinación de conceptos catalíticos, con las propiedades fotofísicas y fotoquímicas de las flavinas para afrontar las limitaciones de la fotoquimioterapia que emplea metales. Las modestas ...
Pi-magnetism and quantum transport in graphene-based nanostructures
(2022-10-21)
El grafeno constituye un material idóneo para aplicaciones electrónicas, sin embargo, al no poseer un gapen la estructura de bandas, este material dos-dimensional no puede utilizarse para construir la arquitecturadel ...
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 ...
Substrate-enhanced and subsurface infrared near-field spectroscopy of organic layers
(2021-01-18)
La nano-espectroscopía infrarroja, basada en espectroscopía de transformada de Fourier de campo cercano (nano-FTIR), es una herramienta potente que permite la identificación química de materiales con una resolución espacial ...
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. ...
Structure and Function in Single-Chain Nanoparticles
(2021-11-05)
Esta tesis profundiza en la comprensión de las nanopartículas poliméricas unimoleculares (SCNPs, por sus siglas en inglés) como nano-objetos blandos complejos con aplicaciones potenciales en varios campos, especialmente ...
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 ...