Browsing by Author "Yüksel, Numan"
Now showing items 1-10 of 10
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A Density Functional Theory study for adsorption and sensing of 5-Fluo-rouracil on Ni-doped boron nitride nanotube
Yüksel, Numan; Köse, Ahmet; Fellah, Mehmet Ferdi (Elsevier, 2021)In this research, the use of Ni-doped (8,0) boron nitride nanotube (Ni-BNNT) as both a sensor and an adsorbent for 5-Fluorouracil (5-FU) molecule was investigated by Density Functional Theory (DFT) method. The B3LYP method ... -
A Density Functional Theory study of molecular hydrogen adsorption on Mg site in OFF type zeolite cluster
Yüksel, Numan; Köse, Ahmet; Fellah, Mehmet Ferdi (Pergamon-Elsevier Science Ltd, 2020)In this study, hydrogen molecule adsorption was investigated on additional framework of Mg atom in OFF type zeolite by way of DFT (Density Functional Theory). The adsorption enthalpy and adsorption energy, chemical potential, ... -
A DFT investigation of hydrogen adsorption and storage properties of Mg decorated IRMOF-16 structure
Yüksel, Numan; Köse, Ahmet; Fellah, Mehmet Ferdi (ELSEVIER, 2022)Herein, the hydrogen storage property of the Mg decorated isoreticular metal organic framework-16 (IRMOF-16) is investigated by Density Functional Theory (DFT) method. The WB97XD hybrid method (including dispersion) was ... -
Host-guest complex properties of calix[4]arene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracil
Yüksel, Numan; Fellah, Mehmet Ferdi (Springer Wien, 2021)In this study, it has been reported the host-guest complex properties of calix[4]arene compounds (the 3rd generation supramolecule) against the 5-fluorouracil (5-FU) anticancer drug by density functional theory calculations ... -
Hydrogen adsorption on Ni doped carbon nanocone
Köse, Ahmet; Yüksel, Numan; Fellah, Mehmet Ferdi (ELSEVIER SCIENCE SA, 2022)Hydrogen adsorption was investigated on Ni doped carbon nanocone (Ni-CNC) 180 degrees C by Density Functional Theory (DFT). The WB97XD method was used with the 6-31G(d,p) and LanL2DZ basis sets. The electronegativity, HOMO ... -
Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study
Yüksel, Numan; Köse, Ahmet; Fellah, Mehmet Ferdi (DergiPark, 2021)In this research, the adsorption and detection abilities of Fe and Co doped graphene structures for methyl-mercaptan molecule were investigated by Density Functional Theory (DFT) method. B3LYP hybrid functional and ... -
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection
Yüksel, Numan; Köse, Ahmet; Fellah, Mehmet Ferdi (Elsevier, 2021)In this study, the use of single-walled carbon nanotubes (SWCNTs) with doping Pd, Ag and Rh as both a sensor and an adsorbent for furan molecule was investigated by Density Functional Theory (DFT) method. The WB97XD method ... -
The supramolecularly complexes of calix[4]arene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): a DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing
Yüksel, Numan; Köse, Ahmet; Fellah, Mehmet Ferdi (Springer Science and Business Media B.V., 2021)While the world is in search of a vaccine that can cure COVID-19 disease, favipiravir is the most commonly used antiviral drug in the treatment of patients during the pandemic process. In this study, we investigated the ... -
The thermal analysis of paraffin wax in a box-type solar cooker
Yüksel, Numan; Arabacigil, Bihter; Avci, Atakan (Amer Inst Physics, 2012)In this study, the potential use and effectiveness of paraffin wax in solar cooker during the daylight and/or late evening hours is experimentally investigated. For these experiments, a box-type solar cooker was constructed ... -
THE USE OF PARAFFIN WAX IN A NEW SOLAR COOKER WITH INNER AND OUTER REFLECTORS
Arabacigil, Bihter; Yüksel, Numan; Avci, Atakan (Vinca Inst Nuclear Sci, 2015)The potential use and effectiveness of paraffin wax in a new solar cooker was experimentally investigated during daylight and late evening hours. For these experiments, a cooker having an inner reflecting surface was ...
