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Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structure...

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Detalles Bibliográficos
Autores principales:	van de Streek, Jacco, Neumann, Marcus A.
Formato:	Texto
Lenguaje:	English
Publicado:	International Union of Crystallography 2010
Materias:	Research Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2940256/ https://www.ncbi.nlm.nih.gov/pubmed/20841921 http://dx.doi.org/10.1107/S0108768110031873

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