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Errors in the Calculation of 27Al Nuclear Magnetic Resonance Chemical Shifts

Computational chemistry is an important tool for signal assignment of (27)Al nuclear magnetic resonance spectra in order to elucidate the species of aluminum(III) in aqueous solutions. The accuracy of the popular theoretical models for computing the (27)Al chemical shifts was evaluated by comparing...

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Detalles Bibliográficos
Autores principales:	Wang, Xianlong, Wang, Chengfei, Zhao, Hui
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Molecular Diversity Preservation International (MDPI) 2012
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3509650/ https://www.ncbi.nlm.nih.gov/pubmed/23203134 http://dx.doi.org/10.3390/ijms131115420

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