Density functional theory calculations of spectral, NLO, reactivity, NBO properties and docking study of Vincosamide-N-Oxide active against lung cancer cell lines H1299
Ashok Kumar Mishra, Satya Prakash Tewari
Topics & Concepts
HOMO/LUMONatural bond orbitalDensity functional theoryChemistryPolarizable continuum modelBand gapHyperpolarizabilityComputational chemistryTime-dependent density functional theoryDocking (animal)MoleculePolarizabilityCrystallographyPhysical chemistryMaterials scienceOrganic chemistryOptoelectronicsMedicineSolvationNursingNonlinear Optical Materials ResearchSynthesis and biological activityFree Radicals and Antioxidants