QMCF crown ether molecular dynamics 15-crown-5 Antioxidant Antioxidant activity Cu+ ion DFT DFT calculation ETD Hartree-Fock NBO QM/MM QSAR R(+)-cathinone Zr4+ ab initio ammonia anthocyanin anti-HIV carotenoid cocoa bean shell counterion density functional theory (DFT) diarylaniline dynamical extraction functional monomer hydration hydrocracking ions in solution ligand exchange liquid ammonia molecular imprinted polymer mordenite polyphenol potassium roasting degree simulation solvent sonication strontium structural tamarillo temperature α-cellulose