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Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite

The structural chemistry of materials containing low levels of nonstoichiometric hydrogen is difficult to determine, and producing structural models is challenging where hydrogen has no fixed crystallographic site. Here we demonstrate a computational approach employing ab initio random structure sea...

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Detalles Bibliográficos
Autores principales:	Moran, Robert F., McKay, David, Pickard, Chris J., Berry, Andrew J., Griffin, John M., Ashbrook, Sharon E.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2016
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4840454/ https://www.ncbi.nlm.nih.gov/pubmed/27020937 http://dx.doi.org/10.1039/c6cp01529h

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