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Methodological Survey of Simplified TD-DFT Methods for Fast and Accurate Interpretation of UV–Vis–NIR Spectra of Phthalocyanines
[Image: see text] A methodological survey of density functional theory (DFT) methods for the prediction of UV–visible (vis)–near-infrared (NIR) spectra of phthalocyanines is reported. Four methods, namely, full time-dependent (TD)-DFT and its Tamm–Dancoff approximation (TDA), together with their sim...
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| Publicado en: | ACS Omega |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
American Chemical Society
2019
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| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6648833/ https://ncbi.nlm.nih.gov/pubmed/31459828 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.8b03500 |
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