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Excited States and Optical Properties of Hydrogen-Passivated Rectangular Graphenes: A Computational Study
In this paper, we perform large-scale electron-correlated calculations of optoelectronic properties of rectangular graphene-like polycyclic aromatic hydrocarbon molecules. Theoretical methodology employed in this work is based upon Pariser-Parr-Pople (PPP) π-electron model Hamiltonian, which include...
| 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/PMC6538642/ https://www.ncbi.nlm.nih.gov/pubmed/31138848 http://dx.doi.org/10.1038/s41598-019-44258-4 |