Litcius/Paper detail

Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C24 isomers, including a novel isomer with D2d symmetry

Futtaim Alhanzal, Nabil Joudieh, Khansaa Hussein, N. Chamoun

2023Nano-Structures & Nano-Objects10 citationsDOI

Topics & Concepts

PolarizabilityChemistryBasis setSpectral lineComputational chemistryPhysical chemistryDensity functional theoryMoleculeOrganic chemistryPhysicsAstronomyFullerene Chemistry and ApplicationsSynthesis and Properties of Aromatic CompoundsAdvanced Chemical Physics Studies