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Electronic Properties of Cyclacenes from TAO-DFT
Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized von Neumann entropy, active orbital occupation numbers, and...
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| Publicado en: | Sci Rep |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Nature Publishing Group
2016
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5112520/ https://ncbi.nlm.nih.gov/pubmed/27853249 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep37249 |
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