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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Hlavní autoři: Egger, David A., Weissman, Shira, Refaely-Abramson, Sivan, Sharifzadeh, Sahar, Dauth, Matthias, Baer, Roi, Kümmel, Stephan, Neaton, Jeffrey B., Zojer, Egbert, Kronik, Leeor
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2014
On-line přístup: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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