The use of dispersion-corrected DFT calculations to prevent an incorrect structure determination from powder data: The case of acetolone, C 11H11N3O3

Zeitschrift fur Kristallographie

Volumn 226, Issue 5, 2011, Pages 476-482

  Brüning, Jürgen ^a   Alig, Edith ^a   Van De Streek, Jacco ^b   Schmidt, Martin U ^a  

^a GOETHE UNIVERSITY   (Germany)

^b Avant garde Materials Simulation   (Germany)

Author keywords

DFT D; Organic compounds; Powder diffraction structure analysis; Real space methods; X ray diffraction

Indexed keywords

EID: 79957987987     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.2011.1364     Document Type: Article

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