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Density functional theory
Electronic structure
Positive ions
Atoms
2
Catalyst activity
2
Ce-Pr mixed oxides
2
Chalcogen
2
Coordination compounds
2
DFT calculation
2
DFT calculations
2
Deprotonation
2
Heavy metals
2
Mixed oxide
2
Molecular structure
2
Natural bond orbitals analyses
2
Organic compounds
2
Oxygen
2
Oxygen storage capacity
2
Oxygen vacancies
2
Probability density function
2
Saccharin
2
Solid solution formation
2
Surface concentration
2
Thiosaccharin
2
Transition metals
2
Urea
2
Water gas shift
2
Water-gas Shift reaction
2
Water-gas shift reaction (WGS)
2
Water-gas shift reactions
2
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