Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis­(2-hy­droxy­ethyl)-6-methyl­uracil

We considered it timely to test the applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. The procedure was carried out on the crystal of 1,3-bis­(2-hy­droxy­ethyl)-6-methyl­uracil, and some derived properties of the scalar potential and ve...

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Detalles Bibliográficos
Autores principales: Saifina, Alina F., Kartashov, Sergey V., Saifina, Liliya F., Fayzullin, Robert R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10478519/
https://www.ncbi.nlm.nih.gov/pubmed/37668216
http://dx.doi.org/10.1107/S2052252523007108

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