Cargando…
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...
| Autores principales: | , , , , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2020
|
| Materias: | |
| 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 |