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A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydrates
Predictions of the structures of stoichiometric, fractional, or nonstoichiometric hydrates of organic molecular crystals are immensely challenging due to the extensive search space of different water contents, host molecular placements throughout the crystal, and internal molecular conformations. Ho...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
National Academy of Sciences
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9618139/ https://www.ncbi.nlm.nih.gov/pubmed/36252020 http://dx.doi.org/10.1073/pnas.2204414119 |