Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen
Sadegh Kaviani, Mohammad Khajavian, Irina Piyanzina, Oleg V. Nedopekin, D. A. Tayurskiı̆
Topics & Concepts
Density functional theoryNatural bond orbitalTransition metalAdsorptionCovalent bondChemistryDopingBand gapCharge densityChemical physicsComputational chemistryMolecular orbitalMoleculeMaterials sciencePhysical chemistryOrganic chemistryPhysicsCatalysisOptoelectronicsQuantum mechanicsMetal-Organic Frameworks: Synthesis and ApplicationsCovalent Organic Framework ApplicationsAdvanced Photocatalysis Techniques