Browsing by Author "Mirzaei, M."

Now showing items 1-14 of 14

    • Chemically uracil-functionalized carbon and silicon carbide nanotubes: computational studies 

      Harismah, K.; Mirzaei, M.; Sahebi, H.; Gülseren, Oğuz; Rad, A. S. (Elsevier, 2018)
      Chemical additions of uracil (U) nucleobase to sidewall of each of representative (4,4) armchair carbon and silicon carbide nanotubes (CNT and SiCNT) were investigated based on density functional theory (DFT) calculations. ...

    • A computational molecular approach on chitosan vehicle for metformin 

      Mirzaei, M.; Gülseren, Oğuz; Jafari, E.; Aramideh, M. (ICC, 2019)
      Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been ...

    • Cubane cluster surface for pyrimidine nucleobases relaxation: DFT approach 

      Mirzaei, M.; Hadipour, N.; Gülseren, Oğuz (Danishgah-i Azad-i IslamiIslamic Azad University, 2020-12-27)
      Density functional theory (DFT) approach was employed to investigate relaxation processes of each of pyrimidine nucleobases (NBs); cytosine (C), thymine (T) and uracil (U), at the Cubane Cluster Surface (CCS). The main ...

    • 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 ...

    • DFT studies of CNT-functionalized uracil-acetate hybrids 

      Mirzaei, M.; Gulseren, O. (Elsevier, 2015)
      Calculations based on density functional theory (DFT) have been performed to investigate the stabilities and properties of hybrid structures consisting of a molecular carbon nanotube (CNT) and uracil acetate (UA) counterparts. ...

    • DFT studies of graphene-functionalised derivatives of capecitabine 

      Aramideh, M.; Mirzaei, M.; Khodarahmi, G.; Gülseren, O. (Walter de Gruyter GmbH, 2017-10)
      Cancer is one of the major problems for so many people around the world; therefore, dedicating efforts to explore efficient therapeutic methodologies is very important for researchers of life sciences. In this case, ...

    • DNA codon recognition by a cubane wire: In silico approach 

      Mirzaei, M.; Hadipour, N.; Gülseren, Oğuz (DergiPark, 2021)
      DNA codons, consisting of triplet nucleotides (NTs), could play important roles for RNA transcription and protein translation in living systems. Therefore, their recognition could be seen important for diagnosis and therapy ...

    • Functionalization of (n,0) CNTs (n=3-16) by uracil: DFT studies 

      Mirzaei, M.; Harismah, K.; Jafari, E.; Gülseren, Oğuz; Rad, A. S. (Springer Heidelberg, 2018)
      Density functional theory (DFT) calculations were performed to investigate stabilities and properties for uracil (U)-functionalized carbon nanotubes (CNTs). To this aim, the optimized molecular properties were evaluated ...

    • In silico activity of AS1411 aptamer against nucleolin of cancer cells 

      Farahbakhsh, Z.; Zamani, M. R.; Rafienia, M.; Gülseren, Oğuz; Mirzaei, M. (Iranian Pediatric Hematology and Oncology Society, 2020)
      Background: It has been expected that AS1411 aptamer could work against the cancer cells. Although the general information is available, there is still lack of details for the purpose. Therefore, activity of AS1411 aptamer ...

    • Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach 

      Mirzaei, M.; Gülseren, Oğuz; Rafienia, M.; Zare, A. (Sami Publishing Company, 2021-03)
      Density functional theory (DFT) calculations were performed to investigate a nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer. To this aim, an oxidized model of C20 fullerene (OC) was chosen ...

    • Plasmon-phonon coupling in a valley-spin-polarized two-dimensional electron system: a theoretical study on monolayer silicene 

      Mirzaei, M.; Vazifehshenas, T.; Salavati-Fard, T.; Farmanbar, M.; Tanatar, Bilal (American Physical Society, 2018)
      We study the hybrid excitations due to the coupling between surface optical phonons of a polar insulator substrate and plasmons in the valley-spin-polarized metal phase of silicene under an exchange field. We perform the ...

    • Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies 

      Kouchaki, A.; Gülseren, O.; Hadipour, N.; Mirzaei, M. (Elsevier, 2016-06)
      Decorations of silicon carbide (SiC) fullerene-like nanoparticles by fluorouracil (FU) and its tautomers are investigated through density functional theory (DFT) calculations. Two models of fullerene-like particles including ...

    • 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 ...

    • Silicene dynamic optical response in the presence of external electric and exchange fields 

      Mirzaei, M.; Vazifehshenas, T.; Salavati-fard, T.; Tanatar, Bilal (Institute of Physics Publishing Ltd., 2022-01-04)
      We investigate the dynamic optical transition of monolayer silicene in the presence of external electric and exchange fields within the low-energy tight-binding model. Applying external electric and exchange fields breaks ...