NAGIOS: RODERIC FUNCIONANDO

Computations on non-covalent assemblies: Supramolecular organization and transport properties

Repositori DSpace/Manakin

IMPORTANT: Aquest repositori està en una versió antiga des del 3/12/2023. La nova instal.lació está en https://roderic.uv.es/

Computations on non-covalent assemblies: Supramolecular organization and transport properties

Mostra el registre parcial de l'element

dc.contributor.advisor Ortí Guillén, Enrique
dc.contributor.advisor Aragó, Juan
dc.contributor.author Cerdá Calatayud, Jesús
dc.contributor.other Facultat de Química es_ES
dc.date.accessioned 2022-04-26T09:16:44Z
dc.date.available 2022-04-27T04:45:05Z
dc.date.issued 2022 es_ES
dc.date.submitted 29-04-2022 es_ES
dc.identifier.uri https://hdl.handle.net/10550/82385
dc.description.abstract The aim of this Thesis is to rationalize, from a theoretical perspective, the structural, electronic, optical and transport properties of different electroactive non-covalent assemblies of special relevance in the field of organic electronics. The ultimate goal is to establish valuable supramolecular structure-property relationships. In particular, this Thesis is focused on three types of systems: hole transporting materials (HTM), donor–acceptor supramolecular complexes and supramolecular polymers. For each system, the spotlight has been put on different relevant electronic processes. In the first part, the structural organization of several supramolecular polymers is studied. In particular, the relation between the supramolecular organization and the properties of interest (e.g. chiral behavior, or optical properties) of the selected systems. In the second part the charge transport properties of hole transporting materials, donor–acceptor supramolecular complexes are studied. On one hand the effect of H-bonding and the size of the HTM in the electronic mobilities is investigated. On the other hand, the kinectics of the photoinduced electron transfer on donor–acceptor supramolecular complexes in solution is simulated. Finally, the effects that become relevant for energy transport at the typical distances found in non-covalent assemblies are analyzed. These findings are used to simulate the exciton dynamics along one supramolecular polymer and, in particular the role of the charge transfer states in the exciton transport is analyzed. es_ES
dc.format.extent 288 p. es_ES
dc.language.iso en_US es_ES
dc.subject electroactive non-covalent assemblies es_ES
dc.title Computations on non-covalent assemblies: Supramolecular organization and transport properties es_ES
dc.type doctoral thesis es_ES
dc.subject.unesco UNESCO::QUÍMICA es_ES
dc.embargo.terms 0 days es_ES

Visualització       (9.742Mb)

Aquest element apareix en la col·lecció o col·leccions següent(s)

Mostra el registre parcial de l'element

Cerca a RODERIC

Cerca avançada

Visualitza

Estadístiques