Now showing items 1-2 of 2

    • DFT explorations of quadrupole coupling constants for planar 5-fluorouracil pairs 

      Mirzaei, M.; Gülseren, O.; Hadipour, N. (Elsevier, 2016-08)
      Atomic scale properties of quadrupole coupling constants (CQ) have been evaluated for singular and paired 5-fluorouracil (FU) models. Structural possibilities and properties for various types of hydrogen bonded (HB) homo ...
    • Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies 

      Naderi, E.; Mirzaei, M.; Saghaie, L.; Khodarahmi, G.; Gülseren, O. (Islamic Azad University, 2017)
      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 ...