DFT and molecular docking studies of self-assembly of sulfone analogues and graphene
Jamelah S. Al‐Otaibi, Aljawhara H. Almuqrin, Y. Sheena Mary, Y. Shyma Mary, Christian Van Alsenoy, Y. Shyma Mary, Christian Van Alsenoy
Topics & Concepts
Natural bond orbitalAntibonding molecular orbitalComputational chemistryGrapheneSulfoneLone pairDocking (animal)Density functional theoryDelocalized electronMolecular orbitalMoleculeAtomic orbitalChemical physicsChemistryMaterials scienceNanotechnologyOrganic chemistryElectronPhysicsNursingMedicineQuantum mechanicsGraphene research and applicationsSupramolecular Self-Assembly in MaterialsMolecular Junctions and Nanostructures