The effect of local environment on photoluminescence: a TD-DFT study of silanone groups on the surface of silica nanostructures

Autor: Zwijnenburg, M. A., Sokol, A. A., Sousa Romero, Carmen, Bromley, Stefan Thomas

Publikováno v: Dipòsit Digital de la UB
Universidad de Barcelona

The optical absorption spectrum and lowest photoluminescence 􏰏PL􏰎 signal for silanone terminated silica nanostructures are studied using time-dependent density functional theory calculations on a range of realistic low energy silica nanocluster

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::541c84f3d4c4e6a9f59c092438d1c675
http://hdl.handle.net/2445/150698

Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials

Autor: Alcón Rovira, Isaac, Viñes Solana, Francesc, Moreira, Ibério de Pinho Ribeiro, Bromley, Stefan Thomas

Publikováno v: Recercat. Dipósit de la Recerca de Catalunya
instname
Dipòsit Digital de la UB
Universidad de Barcelona

Post-graphene organic Dirac (PGOD) materials are ordered two-dimensional networks of triply bonded sp2 carbon nodes spaced by π-conjugated linkers. PGOD materials are natural chemical extensions of graphene that promise to have an enhanced range of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::fe493c81bd28bc5e7b7abeab93304e71
http://hdl.handle.net/2445/142282

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

Autor: Macià Escatllar, Antoni

Publikováno v: Dipòsit Digital de la UB
Universidad de Barcelona
TDX (Tesis Doctorals en Xarxa)
TDR. Tesis Doctorales en Red
Consejo Superior de Investigaciones Científicas (CSIC)
TDR: Tesis Doctorales en Red
CBUC, CESCA

[eng] 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 modelling. Parti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::04e158e503038da414f3a24749bedf92
http://hdl.handle.net/10803/669508

Modélisation de nanomatériaux à base d’oxyde avec intérêt technologique et environnemental : oxydes de titane, silice et titanosilicates

Autor: Cuko, Andi

Publikováno v: Theoretical and/or physical chemistry. Sorbonne Université; Universitat de Barcelona, 2018. English. ⟨NNT : 2018SORUS368⟩
Dipòsit Digital de la UB
Universidad de Barcelona

[eng] Properties of nanomaterials are known to be size dependent and generally are very different from those of the corresponding bulk. Such behaviour, which is strongly system and structure dependent, allows one to tune material’s properties by va

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::0758e8865915f4fee668f53c1443e7d2
https://tel.archives-ouvertes.fr/tel-02865355v2/file/these_CUKO_Andi_2018.pdf

Modelling Nano-Oxide Materials with Technological and Environmental Relevance: Silica, Titania and Titanosilicates

Autor: Cuko, Andy

Publikováno v: TDX (Tesis Doctorals en Xarxa)
TDR. Tesis Doctorales en Red
instname

Properties of nanomaterials are known to be size dependent and generally are very different from those of the corresponding bulk. Such behaviour, which is strongly system and structure dependent, allows one to tune material’s properties by varying

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=RECOLECTA___::f97012fc8110b993e2a551dfd8be366a
http://hdl.handle.net/10803/663088