Utilization of methyclothiazide adsorbed with malonamide for quantum chemical applications: A DFT and DFT-D2/D3 studies
Shradha Lakhera, Kamal Devlal, Meenakshi Rana
Topics & Concepts
HyperpolarizabilityPhysisorptionIntramolecular forceMaterials scienceMoleculeBand gapAdsorptionDensity functional theoryComputational chemistryChemical physicsAbsorption (acoustics)Physical chemistryChemistryOptoelectronicsOrganic chemistryPolarizabilityComposite materialNonlinear Optical Materials ResearchChemical synthesis and pharmacological studiesSynthesis and biological activity