Computing accurate bond dissociation energies of emerging per- and polyfluoroalkyl substances: Achieving chemical accuracy using connectivity-based hierarchy schemes
Samir Kumar Nayak, Sharma S. R. K. C. Yamijala
Topics & Concepts
Density functional theoryQuantum chemicalBond-dissociation energyChemistryDissociation (chemistry)Computer scienceComputational chemistryScheme (mathematics)MoleculeMathematicsPhysical chemistryOrganic chemistryMathematical analysisPer- and polyfluoroalkyl substances researchAtmospheric chemistry and aerosolsAtmospheric Ozone and Climate