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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...

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Detalles Bibliográficos
Autores principales: Stasyuk, A. J., Solà, M., Voityuk, A. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
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

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