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Density functional theory
4
Density functional theory calculations
A. Ceria
2
A. Diluted magnetic oxides
2
Ammonia
2
Ammonia molecules
2
Ce 4f state
2
Cerium
2
Cerium compounds
2
Cerium oxides
2
Charge localization
2
Chemical shielding
2
Chemical shift
2
Co-doped
2
Cobalt
2
Cobalt atoms
2
Computer simulation
2
D. Charge localization
2
Deoxygenations
2
Deuterated liquids
2
Deuterium
2
Diluted magnetic oxide
2
Electronic correlation
2
Electronic polarization
2
Excess electrons
2
Experimental values
2
Geometry relaxation
2
Hydrogen bonded molecules
2
Impurities
2
Iterative procedures
2
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4JOUR