About: Polymorph stability prediction: On the importance of accurate structures: A case study of pyrazinamide     Goto   Sponge   NotDistinct   Permalink

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  • 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.
  • 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. (en)
Title
  • Polymorph stability prediction: On the importance of accurate structures: A case study of pyrazinamide
  • Polymorph stability prediction: On the importance of accurate structures: A case study of pyrazinamide (en)
skos:prefLabel
  • Polymorph stability prediction: On the importance of accurate structures: A case study of pyrazinamide
  • Polymorph stability prediction: On the importance of accurate structures: A case study of pyrazinamide (en)
skos:notation
  • RIV/68378271:_____/14:00436105!RIV15-AV0-68378271
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • I
http://linked.open...iv/cisloPeriodika
  • 1
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 37433
http://linked.open...ai/riv/idVysledku
  • RIV/68378271:_____/14:00436105
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • accurate structures; disorder; twinning (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [1FC61A772C3D]
http://linked.open...i/riv/nazevZdroje
  • Crystal Growth & Design
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 14
http://linked.open...iv/tvurceVysledku
  • Petříček, Václav
  • Wahlberg, N.
  • Ciochon, P.
  • Madsen, A. O.
http://linked.open...ain/vavai/riv/wos
  • 000329337000046
issn
  • 1528-7483
number of pages
http://bibframe.org/vocab/doi
  • 10.1021/cg400800u
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