Key roles of electron cloud density and configuration in the adsorption of sulfonamide antibiotics on carbonaceous materials: Molecular dynamics and quantum chemical investigations
Quan Chen, Xi Wang, Yi Peng, Peng Zhang, Lijuan Zhang, Min Wu, Bo Pan
Topics & Concepts
AdsorptionMolecular dynamicsSulfonamideDensity functional theoryGrapheneMoleculeChemistryChemical physicsElectron densityElectron transferComputational chemistryAtom (system on chip)Electronic structureMaterials scienceElectronPhysical chemistryNanotechnologyOrganic chemistryPhysicsEmbedded systemQuantum mechanicsComputer scienceAdvanced Photocatalysis TechniquesPharmacological Effects and Toxicity StudiesNanomaterials for catalytic reactions