Počet záznamů: 1  

Polymorph stability prediction: On the importance of accurate structures: A case study of pyrazinamide

  1. 1.
    0436105 - FZÚ 2015 RIV US eng J - Článek v odborném periodiku
    Wahlberg, N. - Ciochon, P. - Petříček, Václav - Madsen, A. O.
    Polymorph stability prediction: On the importance of accurate structures: A case study of pyrazinamide.
    Crystal Growth & Design. Roč. 14, č. 1 (2014), s. 381-388. ISSN 1528-7483. E-ISSN 1528-7505
    Institucionální podpora: RVO:68378271
    Klíčová slova: accurate structures * disorder * twinning
    Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
    Impakt faktor: 4.891, rok: 2014

    We reproduce the experimentally observed polymorph stability of the tetramorph pyrazinamide using periodic density functional theory (DFT) calculations augmented with an empirical dispersion term. This was only possible using highly accurate experimental structures, including a model of a disordered polymorph. Further, we demonstrate that a large basis set and very tight integration criteria are needed in the calculations. This study highlights some of the present challenges in crystal structure prediction methods: to obtain sufficiently accurate trial structures and to take into account the possibility of crystal disorder.
    Trvalý link: http://hdl.handle.net/11104/0239890

     
     
Počet záznamů: 1  

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