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Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory
It has been extremely difficult for traditional theoretical methods to adequately predict the properties of systems possessing radical character (i.e., multi-reference systems), especially for multi-reference systems at the nanoscale. To circumvent this, we employ thermally-assisted-occupation densi...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6393452/ https://www.ncbi.nlm.nih.gov/pubmed/30814641 http://dx.doi.org/10.1038/s41598-019-39524-4 |