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Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization
[Image: see text] Organic molecules can be stable in distinct crystalline forms, known as polymorphs, which have significant consequences for industrial applications. Here, we predict the polymorphs of crystalline benzene computationally for an accurate anisotropic model parametrized to reproduce el...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279651/ https://www.ncbi.nlm.nih.gov/pubmed/33881850 http://dx.doi.org/10.1021/acs.jpca.1c00903 |