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Ab initio quantum-mechanical study of the effects of the inclusion of iron on thermoelastic and thermodynamic properties of periclase (MgO)

โœ Scribed by Isacco Scanavino, Roman Belousov, Mauro Prencipe

Book ID
118781439
Publisher
Springer-Verlag
Year
2012
Tongue
English
Weight
493 KB
Volume
39
Category
Article
ISSN
0342-1791

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## ST0 3G SCF computations are used to determine the most favorable sites of water fixation and the lability of the bindin on the dimethyiphosphata anidn. A newly circuhr region of attraction fo7 water'surrounds ach of the anionic oxygens and a number of other possible hydr-tion sites ye found wit