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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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| Publicado no: | Phys Chem Chem Phys |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2016
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| Assuntos: | |
| Acesso em linha: | 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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