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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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Bibliografiske detaljer
Udgivet i:Chemphyschem
Main Authors: Li, Xiaozhou, Tapmeyer, Lukas, Bolte, Michael, van de Streek, Jacco
Format: Artigo
Sprog:Inglês
Udgivet: John Wiley and Sons Inc. 2016
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5096255/
https://ncbi.nlm.nih.gov/pubmed/27276509
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cphc.201600398
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