Griffin, J.M.Wimperis, StephenBerry, AndrewPickard, Chris J.Ashbrook, Sharon E.2015-12-131932-7447http://hdl.handle.net/1885/79886First-principles calculations of 17O quadrupolar and chemical shift NMR parameters were performed using CASTEP, a density functional theory (DFT) code, to try and interpret high-resolution 17O NMR spectra of the humite group minerals hydroxyl-chondroditeKeywords: A densities; Analytical models; Atomic-scale resolutions; Calculated values; Clinohumite; Dynamic disorders; First-principles calculations; Frequency dimensions; High resolutions; Magic angle spinnings; Magnesium silicates; MAS-NMR; Multiple-quantum magic200910.1021/jp808651x2016-02-24