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How Accurate Can Crystal Structure Predictions Be for High-Energy Molecular Crystals?
Molecular crystals have shallow potential energy landscapes, with multiple local minima separated by very small differences in total energy. Predicting molecular packing and molecular conformation in the crystal generally requires ab initio methods of high accuracy, especially when polymorphs are in...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10254755/ https://www.ncbi.nlm.nih.gov/pubmed/37298947 http://dx.doi.org/10.3390/molecules28114471 |