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Optimisation of accurate rutile TiO2 (110), (100), (101) and (001) surface models from periodic DFT calculations

Materials ScienceSurface CharacterizationAccurate Rutile Tio2Periodic Dft CalculationsPhysicsEngineeringNatural SciencesSurface AnalysisSurface ScienceApplied PhysicsNumerical SimulationMaterial SimulationMaterial ModelingSurface ModelsComputational ChemistrySurface ReconstructionMultiscale Modeling