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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...
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| Udgivet i: | J Phys Chem A |
|---|---|
| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American Chemical
Society
2021
|
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8279651/ https://ncbi.nlm.nih.gov/pubmed/33881850 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.1c00903 |
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