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Predicting polymorphism in molecular crystals using orientational entropy
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant polymorphs. This idea, however, conflicts with the fact that cr...
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| Publicado no: | Proc Natl Acad Sci U S A |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6187181/ https://ncbi.nlm.nih.gov/pubmed/30237287 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1811056115 |
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