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The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
When handling metallic centers of higher coordination numbers, one is commonly deluded with the presumption that any assembled metal complex geometry (including a crystallographic one) is good enough as a starting structure for computational chemistry calculations; all oblivious to the fact that suc...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8564551/ https://www.ncbi.nlm.nih.gov/pubmed/34728757 http://dx.doi.org/10.1038/s41598-021-99525-0 |