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In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction
Combining the roles of spin frustration and geometry of odd and even numbered rings in polyaromatic hydrocarbons (PAHs), we design small molecules that show exceedingly small singlet-triplet gaps and stable triplet ground states. Furthermore, a computationally efficient protocol with a model spin Ha...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7003975/ https://www.ncbi.nlm.nih.gov/pubmed/32055312 http://dx.doi.org/10.1039/c9sc02414j |