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Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates: Structural modelling towards a rational entry to NLO materials

Materials ScienceOptical MaterialsEngineeringOptical PropertiesNatural SciencesNon-linear OpticApplied PhysicsRational EntryMolecular MaterialPhysical ChemistryNonlinear CrystalsTerpyridine-substituted HexamolybdatesComputational ChemistryQuantum ChemistryChemistryNlo MaterialsMolecule-based MaterialCrystal Structure Design