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

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

The accuracy of 215 experimental organic crystal structures from powder diffraction data is validated against a dispersion-corrected density functional theory method.

Bibliographic Details
Main Authors: van de Streek, Jacco, Neumann, Marcus A.
Format: Online
Language:English
Published: International Union of Crystallography 2014
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4468513/

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4468513/

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