Toward efficient enantioseparation of ibuprofen isomers using chiral BNNTs: Dispersion corrected DFT calculations and DFTB molecular dynamic simulations
Melahatsadat Rasoolidanesh, Mohammad Astaraki, Mina Mostafavi, Mahyar Rezvani, Masoud Darvish Ganji
Topics & Concepts
EnantiomerMolecular dynamicsChemistryAdsorptionPotential energy surfaceComputational chemistryIbuprofenDispersion (optics)Density functional theoryMoleculeBoron nitrideChemical physicsPhysical chemistryStereochemistryOrganic chemistryMedicinePharmacologyOpticsPhysicsBoron and Carbon Nanomaterials ResearchGraphene research and applicationsSurface Chemistry and Catalysis