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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Detalles Bibliográficos
Autores principales: Wu, Chun-Shian, Lee, Pei-Yin, Chai, Jeng-Da
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5112520/
https://www.ncbi.nlm.nih.gov/pubmed/27853249
http://dx.doi.org/10.1038/srep37249

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5112520/
https://www.ncbi.nlm.nih.gov/pubmed/27853249
http://dx.doi.org/10.1038/srep37249

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