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Modelling temperature-dependent properties of polymorphic organic molecular crystals
We present a large-scale study of the temperature-dependence of structures, free energy differences and properties of polymorphic molecular organic crystals. Lattice-vibrational Gibbs free energy differences between 475 pairs of polymorphs of organic molecular crystals have been calculated at 0 K an...
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| Veröffentlicht in: | Phys Chem Chem Phys |
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| Hauptverfasser: | , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Royal Society of Chemistry
2016
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5299590/ https://ncbi.nlm.nih.gov/pubmed/27812563 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6cp05447a |
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