Yazar "Akhavan-Sigari, R." seçeneğine göre listele

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    Assessing BeO, MgO, and CaO nanocages for a facile detection of hazardous phosgene oxime along with DFT calculations
    (Elsevier, 2023) Saadh, M. J.; Mirzaei, M.; Abdullaev, S.; Pecho, R. D. Cosme; Harismah, K.; Salem-Bekhit, M. M.; Akhavan-Sigari, R.
    The current density functional theory (DFT) work was done for assessing beryllium oxide, magnesium oxide, and calcium oxide nanocages; assigned by BeO, MgO, and CaO, for a facile detection of hazardous phosgene oxime (CX) substance in order to approach novel materials developments for the hazardous substances detections. The results indicated meaningful formations of the complexes in an adsorption strength order; CX@BeO < CX@MgO < CX@CaO, resulting a suitable recovery time. Further conductance rate analyses were done to see the features of detection processes, in which measuring the molecular orbitals variations indicated the detectable formation of complexes. The values of energy gap could stand for managing the detection processes. Additionally, analyzing the impacts of watery and oily environments showed the suitability of watery medium for reaching a better stability of models in comparison with the oily medium.
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    Öğe
    Explorations of structural and electronic features of an enhanced iron-doped boron nitride nanocage for adsorbing/sensing functions of the hydroxyurea anticancer drug delivery under density functional theory calculations
    (Elsevier, 2023) Saadh, M. J.; Mirzaei, M.; Abdullaeva, B. S.; Maaliw III, R. R.; Da'i, M.; Salem-Bekhit, M. M.; Akhavan-Sigari, R.
    An iron-doped boron nitride (FBN) nanocage was investigated for adsorbing/sensing the hydroxyurea (Hyd) anticancer for the smart and targeted drug delivery processes. Optimizations were done under density functional theory (DFT) calculations and the properties were obtained. Interaction of Hyd with each of FBN and BN nanocages yielded four configurations of Hyd@FBN and Hyd@BN complexes. The FBN nanocage surface was found better for interacting with the Hyd counterpart; stronger Hyd@FBN complexes than the Hyd@BN complexes were obtained. The electronic frontier molecular orbital features showed a stronger tendency of complex formations for the FBN nanocage by a shorter energy gap for a better interaction with the Hyd substance. The adsorbing features indicated a meaningful recovery time and those of sensing features indicated a meaningful conductance rate for the investigated FBN nanocage. As a consequence, the FBN nanocage was proposed for involving in the drug delivery processes but still requiring further investigations.
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    Öğe
    Sensing the formaldehyde pollutant by an enhanced BNC18 fullerene: DFT outlook
    (Elsevier, 2023) Da'i, M.; Mirzaei, M.; Toiserkani, F.; Mohealdeen, S. M.; Yasin, Y.; Salem-Bekhit, M. M.; Akhavan-Sigari, R.
    An enhanced boron nitrogen decorated carbon fullerene with the formula BNC18 (BNC) was investigated for sensing the formaldehyde (FMA) pollutant. Density functional theory (DFT) calculations were performed to optimize the pure C fullerene and the BNC one to prepare a comparative study of facile detection of FMA substance through the formation of FMA@C and FMA@BNC complexes. The details of complexes were re recognized by the additional quantum theory of atoms in molecule (QTAIM) analyses, in which the formations of both of FMA@C and FMA@BNC were confirmed. However, the BN-decoration enhancement provided a better interacting surface for the BNC fullerene towards the FMA substance in comparison with the pure C fullerene. Moreover, the electronic molecular orbitals features indicated a significant sensing function for the BNC model by improving the semiconductivity for recognizing the adsorbed substance. In this regard, the BNC fullerene was found suitable for successfully approaching two terms of recovery time and conductance rate for sensing the FMA pollutant.