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Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
[Image: see text] Density functional theory with optimally tuned range-separated hybrid (OT-RSH) functionals has been recently suggested [Refaely-Abramson et al. Phys. Rev. Lett.2012, 109, 226405] as a nonempirical approach to predict the outer-valence electronic structure of molecules with the same...
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| Autors principals: | , , , , , , , , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American
Chemical Society
2014
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| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4020925/ https://ncbi.nlm.nih.gov/pubmed/24839410 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400956h |
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