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Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches

X-ray CrystallographyEngineeringPhysicsNatural SciencesActive SitesStructure DeterminationOperando Xanes SpectraStructure ElucidationElemental CharacterizationQuantitative Structural DeterminationComputational ChemistryQuantum ChemistryChemistryCrystallographySpectra-structure Correlation