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2 Schematic illustration of the steepest-descents and the conjugate-gradient methods. 

2 Schematic illustration of the steepest-descents and the conjugate-gradient methods. 

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FIGURE 1.1 Arrangement of the cation octahedra in the rutile-like...
FIGURE 1.2 Diagram illustrating the position of the iron, antimony and...
FIGURE 1.3 Idealised crystal habits of mineral samples of FeSbO 4 from...
FIGURE 1.4 Temperature dependence of the inverse of the ZFC magnetic...
+45 FIGURE 1.8 World production of acrylonitrile [from Graselli (2002)]....
Computer modelling studies of iron antimonate FeSbO4
Thesis
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  • May 2006
This thesis presents the results of computer simulation studies of iron antimonate FeSbO4. Using quantum-mechanical methods based on the density functional theory (DFT), we investigate different properties of this mixed oxide, which is a material with important applications as a catalyst for selective oxidation reactions, in particular the synthesi...
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