Elahe Naderi
Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran
[ 1 ] - Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies
Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been e...
[ 2 ] - Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies
Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been e...
نویسندگان همکار