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Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil

Vibronic InteractionMolecular SpectroscopyEngineeringPhysicsDensity Functional ComputationsNatural SciencesSpectroscopyDouble ResonancePhysical ChemistryComputational ChemistryQuantum ChemistryChemistryLarge MoleculesAccurate Vibrational SpectraSpectra-structure Correlation