Can density functional theory ‘Cope’ with highly fluxional shapeshifting molecules?
Amir Karton
Topics & Concepts
ChemistryDegenerate energy levelsDensity functional theoryAb initioMoleculeComputational chemistryBenchmark (surveying)Hybrid functionalRange (aeronautics)Activation barrierThermodynamicsPhysical chemistryPhysicsQuantum mechanicsMaterials scienceOrganic chemistryGeodesyComposite materialGeographyCatalysis and Oxidation ReactionsAdvanced Chemical Physics StudiesCrystallography and molecular interactions