Accurate and efficient representation of intra­molecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models

The global search stage of crystal structure prediction (CSP) methods requires a fine balance between accuracy and computational cost, particularly for the study of large flexible molecules. A major improvement in the accuracy and cost of the intramolecular energy function used in the CrystalPredict...

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Detalles Bibliográficos
Autores principales: Sugden, Isaac, Adjiman, Claire S., Pantelides, Constantinos C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5134761/
https://www.ncbi.nlm.nih.gov/pubmed/27910837
http://dx.doi.org/10.1107/S2052520616015122

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5134761/
https://www.ncbi.nlm.nih.gov/pubmed/27910837
http://dx.doi.org/10.1107/S2052520616015122

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