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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Detalhes bibliográficos
Publicado no:Chemistry
Main Authors: Selent, Marcin, Nyman, Jonas, Roukala, Juho, Ilczyszyn, Marek, Oilunkaniemi, Raija, Bygrave, Peter J., Laitinen, Risto, Jokisaari, Jukka, Day, Graeme M., Lantto, Perttu
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2017
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Full Papers
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5763392/
https://ncbi.nlm.nih.gov/pubmed/28111848
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/chem.201604797
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