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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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| 主要な著者: | , , , , , |
|---|---|
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
American
Chemical Society
2014
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| オンライン･アクセス: | 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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