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Crystallographic and Dynamic Aspects of Solid‐State NMR Calibration Compounds: Towards ab Initio NMR Crystallography

The excellent results of dispersion‐corrected density functional theory (DFT‐D) calculations for static systems have been well established over the past decade. The introduction of dynamics into DFT‐D calculations is a target, especially for the field of molecular NMR crystallography. Four (13)C ss‐...

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Detalles Bibliográficos
Autores principales:	Li, Xiaozhou, Tapmeyer, Lukas, Bolte, Michael, van de Streek, Jacco
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2016
Materias:	Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5096255/ https://www.ncbi.nlm.nih.gov/pubmed/27276509 http://dx.doi.org/10.1002/cphc.201600398

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