Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data

This paper explores the capability of using the DFT-D ab initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within...

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Detalles Bibliográficos
Autores principales: Zilka, Miri, Dudenko, Dmytro V., Hughes, Colan E., Williams, P. Andrew, Sturniolo, Simone, Franks, W. Trent, Pickard, Chris J., Yates, Jonathan R., Harris, Kenneth D. M., Brown, Steven P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5779078/
https://www.ncbi.nlm.nih.gov/pubmed/28944393
http://dx.doi.org/10.1039/c7cp04186a

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