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Reliable charge assessment on encapsulated fragment for endohedral systems
A simple scheme to determine charge distribution in endohedral complexes is suggested. It is based on comparison of inner-shell atomic orbital energies of the encapsulated species to the corresponding energies in reference systems with unambiguously defined charges on X. This robust approach is appl...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5811527/ https://www.ncbi.nlm.nih.gov/pubmed/29440762 http://dx.doi.org/10.1038/s41598-018-21240-0 |