<> <http://www.w3.org/2000/01/rdf-schema#comment> "The repository administrator has not yet configured an RDF license."^^<http://www.w3.org/2001/XMLSchema#string> . <> <http://xmlns.com/foaf/0.1/primaryTopic> <https://discovery.ucl.ac.uk/id/eprint/1559961> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Thesis> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Article> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://purl.org/dc/terms/title> "Modelling the photochemical properties of conjugated oligomers; understanding their application as photocatalysts"^^<http://www.w3.org/2001/XMLSchema#string> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://purl.org/ontology/bibo/abstract> "In this Ph.D. project, I introduce a new computational methodology, based on (timedependent)\r\nDensity Functional Theory ((TD-)DFT), in order to determine if a\r\nmolecule, here a conjugated oligomer, has the required photochemical properties to\r\ndrive thermodynamically one or both water splitting half-reactions. This new\r\napproach takes electronic excitations into account rather than only relying on a\r\nstatic HOMO-LUMO description of the electronic structure, and therefore provides a\r\nmore rigorous prediction of relevant thermodynamic potentials than ground-state\r\nDFT alone; it offers a relatively quick way of consistently screening for new\r\nphotocatalysts for solar-driven water splitting.\r\nUsing this computational framework, I investigate the optical properties of oligo(pphenylene),\r\none of the simplest conjugated oligomers imaginable, as well as its\r\nthermodynamic potentials, relevant to the splitting of water into molecular\r\nhydrogen and oxygen. I then validate the methodology by confronting it to\r\nexperimental data, before applying it to a wide range of conjugated oligomers, to\r\ndetermine whether or not they could be promising photocatalysts for water\r\nsplitting, be it for the production of molecular hydrogen, oxygen gas, or both. In\r\nparticular, I expose the reasons for the experimental lack of overall water splitting\r\nusually observed, and more particularly, the inability of many materials to oxidise\r\nwater.\r\nAside from purely photocatalytic considerations, I also discuss the optical\r\nproperties of those oligomers and polymers, as they are tightly linked to their\r\nphotocatalytic performance, with a particular emphasis on p-phenylene. I\r\nconsistently study its three main isomers in order to shed some light into the\r\nrelationship between their molecular structures and absorption/fluorescence\r\nspectra, and find the origin of the dramatic difference in the features exhibited by\r\nthe latter, using a single computational approach, which, to the best of my\r\nknowledge, has never been done before."^^<http://www.w3.org/2001/XMLSchema#string> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://purl.org/dc/terms/date> "2017-06-28" . <https://discovery.ucl.ac.uk/id/document/409007> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Document> . <https://discovery.ucl.ac.uk/id/org/ext-a64c3df5861c6582807add1abaadf2af> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Organization> . <https://discovery.ucl.ac.uk/id/org/ext-a64c3df5861c6582807add1abaadf2af> <http://xmlns.com/foaf/0.1/name> "UCL (University College London)"^^<http://www.w3.org/2001/XMLSchema#string> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://purl.org/dc/terms/issuer> <https://discovery.ucl.ac.uk/id/org/ext-a64c3df5861c6582807add1abaadf2af> . <https://discovery.ucl.ac.uk/id/org/ext-d053450fb55e7891128b70cccd39c7b3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Organization> . <https://discovery.ucl.ac.uk/id/org/ext-d053450fb55e7891128b70cccd39c7b3> <http://xmlns.com/foaf/0.1/name> "Chemistry, UCL (University College London)"^^<http://www.w3.org/2001/XMLSchema#string> . <https://discovery.ucl.ac.uk/id/org/ext-d053450fb55e7891128b70cccd39c7b3> <http://purl.org/dc/terms/isPartOf> <https://discovery.ucl.ac.uk/id/org/ext-a64c3df5861c6582807add1abaadf2af> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://purl.org/dc/terms/issuer> <https://discovery.ucl.ac.uk/id/org/ext-d053450fb55e7891128b70cccd39c7b3> . <https://discovery.ucl.ac.uk/id/org/ext-a64c3df5861c6582807add1abaadf2af> <http://purl.org/dc/terms/hasPart> <https://discovery.ucl.ac.uk/id/org/ext-d053450fb55e7891128b70cccd39c7b3> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://purl.org/ontology/bibo/status> <http://purl.org/ontology/bibo/status/unpublished> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-7818a1d212b36a605137513a02d49b54> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/1559961#authors> . <https://discovery.ucl.ac.uk/id/eprint/1559961#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_1> <https://discovery.ucl.ac.uk/id/person/ext-7818a1d212b36a605137513a02d49b54> . <https://discovery.ucl.ac.uk/id/person/ext-7818a1d212b36a605137513a02d49b54> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> . <https://discovery.ucl.ac.uk/id/person/ext-7818a1d212b36a605137513a02d49b54> <http://xmlns.com/foaf/0.1/givenName> "PFG"^^<http://www.w3.org/2001/XMLSchema#string> . <https://discovery.ucl.ac.uk/id/person/ext-7818a1d212b36a605137513a02d49b54> <http://xmlns.com/foaf/0.1/familyName> "Guiglion"^^<http://www.w3.org/2001/XMLSchema#string> . <https://discovery.ucl.ac.uk/id/person/ext-7818a1d212b36a605137513a02d49b54> <http://xmlns.com/foaf/0.1/name> "PFG Guiglion"^^<http://www.w3.org/2001/XMLSchema#string> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/EPrint> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/ThesisEPrint> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://purl.org/dc/terms/isPartOf> <https://discovery.ucl.ac.uk/id/repository> . <https://discovery.ucl.ac.uk/id/eprint/1559961> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/409007> . <https://discovery.ucl.ac.uk/id/document/409007> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> . <https://discovery.ucl.ac.uk/id/document/409007> <http://www.w3.org/2000/01/rdf-schema#label> "Modelling the photochemical properties of conjugated oligomers; 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