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Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?
The use of centroids of localized orbitals as a method to derive oxidation states (OS) from first-principles is critically analyzed. We explore the performance of the closest-atom distance criterion to assign electrons for a number of challenging systems, including high-valent transition metal compo...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6983110/ https://www.ncbi.nlm.nih.gov/pubmed/31935971 http://dx.doi.org/10.3390/molecules25010234 |