Ab initio prediction of the polymorph phase diagram for crystalline methanol.
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ABSTRACT:
SUBMITTER: Cervinka C
PROVIDER: S-EPMC5969506 | biostudies-literature | 2018 May
REPOSITORIES: biostudies-literature
Publications
<i>Ab initio</i> prediction of the polymorph phase diagram for crystalline methanol.
Červinka Ctirad C Beran Gregory J O GJO
Chemical science 20180416 20
Organic crystals frequently adopt multiple distinct polymorphs exhibiting different properties. The ability to predict not only what crystal forms might occur, but under what experimental thermodynamic conditions those polymorphs are stable would be immensely valuable to the pharmaceutical industry and others. Starting only from knowledge of the experimental crystal structures, this study successfully predicts the methanol crystal polymorph phase diagram from first-principles quantum chemistry, ...[more]
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