Multinuclear magnetic resonance crystallographic structure refinement and cross-validation using experimental and computed electric field gradients: Application to Na 2Al 2B 2O 7

Journal of Physical Chemistry C

Volumn 116, Issue 36, 2012, Pages 19472-19482

  Perras, Frédéric A ^a   Bryce, David L ^a  

^a UNIVERSITY OF OTTAWA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CROSS VALIDATION; CRYSTALLOGRAPHIC METHODS; CRYSTALLOGRAPHIC STRUCTURE; DFT METHOD; EFG TENSORS; ELECTRIC FIELD GRADIENTS; ENERGY MINIMIZATION; EXPERIMENTAL DATA; HIGH QUALITY CRYSTALS; LATTICE ENERGIES; LEAST-SQUARES OPTIMIZATION; LOW QUALITIES; MULTINUCLEAR MAGNETIC RESONANCE; NMR DATA; NON-LINEAR OPTICAL MATERIAL; PROJECTOR-AUGMENTED WAVES; REFINEMENT OF CRYSTALS; SINGLE CRYSTAL X-RAY STRUCTURES; SOLID-STATE NMR SPECTROSCOPY; TEST SETS;

ALUMINUM; ELECTRIC FIELDS; MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OPTIMIZATION; POLYCRYSTALLINE MATERIALS; SINGLE CRYSTALS; TENSORS;

SODIUM;

EID: 84866433553     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp308273h     Document Type: Article

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