A method to estimate statistical errors of properties derived from charge-density modelling

Estimating uncertainties of property values derived from a charge-density model is not straightforward. A methodology, based on calculation of sample standard deviations (SSD) of properties using randomly deviating charge-density models, is proposed with the MoPro software. The parameter shifts appl...

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Detalles Bibliográficos
Autores principales: Fournier, Bertrand, Guillot, Benoît, Lecomte, Claude, Escudero-Adán, Eduardo C., Jelsch, Christian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5933404/
https://www.ncbi.nlm.nih.gov/pubmed/29724964
http://dx.doi.org/10.1107/S2053273318004308

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5933404/
https://www.ncbi.nlm.nih.gov/pubmed/29724964
http://dx.doi.org/10.1107/S2053273318004308

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