Reliable crystal structure predictions from first principles

An inexpensive and reliable method for molecular crystal structure predictions (CSPs) has been developed. The new CSP protocol starts from a two-dimensional graph of crystal’s monomer(s) and utilizes no experimental information. Using results of quantum mechanical calculations for molecular dimers,...

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Detalles Bibliográficos
Autores principales: Nikhar, Rahul, Szalewicz, Krzysztof
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9163189/
https://www.ncbi.nlm.nih.gov/pubmed/35654882
http://dx.doi.org/10.1038/s41467-022-30692-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9163189/
https://www.ncbi.nlm.nih.gov/pubmed/35654882
http://dx.doi.org/10.1038/s41467-022-30692-y

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