Modeling Excited States in TiO(2) Nanoparticles: On the Accuracy of a TD-DFT Based Description

[Image: see text] We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT) to describe vertical low-energy excitations in naked and hydrated titanium dioxide nanoparticles. Specifically, we compared TD-DFT results obtained using different exchange-correlation (XC) po...

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Autors principals: Berardo, Enrico, Hu, Han-Shi, Shevlin, Stephen A., Woodley, Scott M., Kowalski, Karol, Zwijnenburg, Martijn A.
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2014
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC4006391/
https://ncbi.nlm.nih.gov/pubmed/24795544
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct4010273
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