Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in a...

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Detalles Bibliográficos
Autores principales: van de Streek, Jacco, Neumann, Marcus A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4468513/
https://www.ncbi.nlm.nih.gov/pubmed/25449625
http://dx.doi.org/10.1107/S2052520614022902

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4468513/
https://www.ncbi.nlm.nih.gov/pubmed/25449625
http://dx.doi.org/10.1107/S2052520614022902

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