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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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| Publicat a: | Phys Chem Chem Phys |
|---|---|
| Autors principals: | , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Royal Society of Chemistry
2016
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4840454/ https://ncbi.nlm.nih.gov/pubmed/27020937 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6cp01529h |
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