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Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental (129)Xe NMR Spectroscopy

An approach is presented for the structure determination of clathrates using NMR spectroscopy of enclathrated xenon to select from a set of predicted crystal structures. Crystal structure prediction methods have been used to generate an ensemble of putative structures of o‐ and m‐fluorophenol, whose...

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Detalles Bibliográficos
Autores principales:	Selent, Marcin, Nyman, Jonas, Roukala, Juho, Ilczyszyn, Marek, Oilunkaniemi, Raija, Bygrave, Peter J., Laitinen, Risto, Jokisaari, Jukka, Day, Graeme M., Lantto, Perttu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2017
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5763392/ https://www.ncbi.nlm.nih.gov/pubmed/28111848 http://dx.doi.org/10.1002/chem.201604797

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