Positional Variance in NMR Crystallography.

We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and computational chemical shift uncertainties. In th...

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Detalles Bibliográficos

Publicado en:	Journal of the American Chemical Society Vol. 139; no. 7; pp. 2573 - 2577
Autores principales:	Hofstetter, Albert, Emsley, Lyndon
Formato:	Artículo
Publicado:	American Chemical Society 2/22/2017
Materias:	Analysis of variance Nuclear magnetic resonance Density functional theory Crystallography Molecular dynamics Isotropy subgroups
Acceso en línea:	Ver este registro en EBSCOhost