Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

Molecular crystal structure prediction is increasingly being applied to study the solid form landscapes of larger, more flexible pharmaceutical molecules. Despite many successes in crystal structure prediction, van der Waals-inclusive density functional theory (DFT) methods exhibit serious failures...

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Detalles Bibliográficos
Autores principales: Greenwell, Chandler, McKinley, Jessica L., Zhang, Peiyu, Zeng, Qun, Sun, Guangxu, Li, Bochen, Wen, Shuhao, Beran, Gregory J. O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7059316/
https://www.ncbi.nlm.nih.gov/pubmed/32190277
http://dx.doi.org/10.1039/c9sc05689k

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7059316/
https://www.ncbi.nlm.nih.gov/pubmed/32190277
http://dx.doi.org/10.1039/c9sc05689k

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