High-field multinuclear solid-state nuclear magnetic resonance (NMR) and first principle calculations in MgSO4 polymorphs
نویسندگان
چکیده
منابع مشابه
Solid State Nuclear Magnetic Resonance
In 2001, Mauri and Pickard introduced the gauge including projected augmented wave (GIPAW) method that enabled for the first time the calculation of all-electron NMR parameters in solids, i.e. accounting for periodic boundary conditions. The GIPAW method roots in the plane wave pseudopotential formalism of the density functional theory (DFT), and avoids the use of the cluster approximation. Thi...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 2011
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v11-044