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Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite
8 September 2016

A search for a series of candidate structures for hydrous wadsleyite applying the AIRSS approach (Ab-initio random structure search) was performed. The AIRSS approach adopted provides the crucial link between atomic-scale structure and experimental studies. As a result, 819 candidate structures were generated, 103 geometries were then subjected to more accurate optimisation under periodic DFT.

Home / Publications review / Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite