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...

Descripción completa

Detalles Bibliográficos
Autores principales: Bidault, Xavier, Chaudhuri, Santanu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10254755/
https://www.ncbi.nlm.nih.gov/pubmed/37298947
http://dx.doi.org/10.3390/molecules28114471

Ejemplares similares