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Computing the location and energetics of organic molecules in microporous adsorbents and catalysts: a hybrid approach applied to isometric butenes in a model zeolite

Materials ScienceOrganic MoleculesChemical EngineeringMolecular SieveEngineeringNatural SciencesHybrid ApproachHeterogeneous CatalysisOrganic ChemistryModel ZeoliteCatalysisComputational ChemistryQuantum ChemistryChemistryZeoliteChemical Kinetics