Electronic and structure conformational analysis (HOMO-LUMO, MEP, NBO, ELF, LOL, AIM) of hydrogen bond binary liquid crystal mixture: DFT/TD-DFT approach
S. Sundaram, V. N. Vijayakumar, V. Balasubramanian
Topics & Concepts
Natural bond orbitalChemistryDensity functional theoryHOMO/LUMOHydrogen bondComputational chemistryIntermolecular forcePhysical chemistryMoleculeOrganic chemistryLiquid Crystal Research AdvancementsNonlinear Optical Materials ResearchMolecular spectroscopy and chirality