Interaction between drug molecule and inverse spinel surfaces in aqueous solution: Insights from DFT and DMC simulation
Malika Khnifira, Wafaa Boumya, Jamal Attarki, Amal Soufi, M. Sadiq, Mounia Achak, Noureddine Barka, Mohamed Abdennouri
Topics & Concepts
ChemistryAdsorptionNatural bond orbitalChemisorptionDensity functional theoryMoleculeComputational chemistryIonic bondingHOMO/LUMOAqueous solutionPhysical chemistryFukui functionSpinelChemical physicsIonOrganic chemistryPaleontologyCatalysisElectrophileBiologyIron oxide chemistry and applicationsAdsorption and biosorption for pollutant removal