Search Results - "Hadipour, Nasser L"

Theoretical Study on the Al-Doped ZnO Nanoclusters for CO Chemical Sensors by Hadipour, Nasser L, Ahmadi Peyghan, Ali, Soleymanabadi, Hamed

“…Experimental work has already demonstrated that Al-doped ZnO nanostructures exhibit a higher response than the pure ZnO sample to CO gas and can detect it at…”
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Theoretical studies of phosphorene as a drug delivery nanocarrier for fluorouracil by Esfandiarpour, Razieh, Badalkhani-Khamseh, Farideh, Hadipour, Nasser L

“…The interactions between phosphorene nanosheets (PNSs) and 5-fluorouracil (FLU) were explored using the density functional theory (DFT) method and molecular…”
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Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study by Hazrati, Mehrnoosh Khodam, Hadipour, Nasser L.

“…Since C60 fullerene has been enormously studied as a drug delivery vehicle, we investigated the interaction between C60 and 5-fluorouracil drug using density…”
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Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde by Ahmadi, Ali, Hadipour, Nasser L., Kamfiroozi, Mohammad, Bagheri, Zargham

“…Semiconductive carbon nanotubes (CNTs) have demonstrated great sensitivity toward molecules such as NH 3, NO, and NO 2. Nevertheless, pristine CNTs cannot be…”
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Structure and Energetics of Complexes of B12N12 with Hydrogen HalidesSAPT(DFT) and MP2 Study by Yourdkhani, Sirous, Korona, Tatiana, Hadipour, Nasser L

“…Molecular complexes of a fullerene analogue B12N12 with hydrogen halides (HCl, HBr, and HI) were studied with symmetry-adapted perturbation theory with…”
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Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study by Yourdkhani, Sirous, Korona, Tatiana, Hadipour, Nasser L.

“…Intermolecular ternary complexes composed of: (1) the centrally placed trifluoroacetonitrile or its higher analogs with central carbon exchanged by silicon or…”
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Adsorption behavior of pristine, Al-, and Si-doped carbon nanotubes upon 5-fluorouracil by Yahyavi, Mohammad, Badalkhani-Khamseh, Farideh, L. Hadipour, Nasser

“…[Display omitted] •Al- and Si-doped carbon nanotubes (CNTs) are studied for their adsorption behavior upon 5-Fluorouracil (5-FU) using density functional…”
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Effects of Al Doping and Double-Antisite Defect on the Adsorption of HCN on a BC2N Nanotube: Density Functional Theory Studies by Ahmadi Peyghan, Ali, Hadipour, Nasser L, Bagheri, Zargham

“…By using density functional theory, we investigated the reactivity and electronic sensitivity of pristine and structurally manipulated BC2N nanotubes (BC2NNT)…”
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Exploration of phosphorene as doxorubicin nanocarrier: An atomistic view from DFT calculations and MD simulations by Esfandiarpour, Razieh, Badalkhani-Khamseh, Farideh, Hadipour, Nasser L.

“…Potential capability of phosphorene nanosheet (PNS) as doxorubicin (DOX) nanocarrier was investigated using density functional theory (DFT) method and…”
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DFT Studies of NH-Cl Hydrogen Bond of Amino Acid Hydrochloride Salts in Ion Channels by Moridi, Marjan, Shekarsaraei, Setareh, Hadipour, Nasser L

“…Quantum chemical calculations were made, to study NH-Cl hydrogen bonds of two amino acid hydrochloride salts called alanine and threonine. The Nuclear Magnetic…”
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DFT study of NH3 adsorption on the (5,0), (8,0), (5,5) and (6,6) single-walled carbon nanotubes. Calculated binding energies, NMR and NQR parameters by SHIRVANI, Bahram B, BEHESHTIAN, Javad, ESRAFILI, Mehdi D, HADIPOUR, Nasser L

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CNT-based nanocarrier loaded with pyrimethamine for adipose mesenchymal stem cells differentiation and cancer treatment: The computational and experimental methods by Mollania, Fahimeh, Hadipour, Nasser L., Mollania, Nasrin

“…•In this study the CNT-based nanocarrier were used for pyrimethamine delivery as an active anticancer drug.•For the first time carbon nanotube-pyrimethamine…”
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Response of Si- and Al-doped graphenes toward HCN: A computational study by Rastegar, Somayeh F., Peyghan, Ali Ahmadi, Hadipour, Nasser L.

“…▸ Sensitivity of Si- and Al-doped graphene (SiG and AlG) toward HCN is investigated. ▸ The electronic properties of AlG are significantly changed in the…”
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Interaction of NH3 with aluminum nitride nanotube: Electrostatic vs. covalent by AHMADI, Ali, BEHESHTIAN, Javad, HADIPOUR, Nasser L

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PAMAM and polyester dendrimers as favipiravir nanocarriers: a comparative study using DFT method by Bazyari-Delavar, Sekineh, Badalkhani-Khamseh, Farideh, Ebrahim-Habibi, Azadeh, Hadipour, Nasser L.

“…The electronic sensitivity and reactivity of polyamidoamine (PAMAM) and polyester dendrimers toward favipiravir (T705) were inspected using density functional…”
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Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN by Esfandiarpour, Razieh, Hosseini, Mohammad Reza, Hadipour, Nasser L., Bahrami, Aidin

“…Hydrogen cyanide (HCN) adsorption on pristine and B–N doped biphenylene nanosheets was investigated by means of density functional theory calculations…”
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Molecular engineering of bithiazole-based organic dyes with different electron-rich linkers toward highly efficient dye-sensitized solar cells by Hosseinzadeh, Elaheh, Hadipour, Nasser L., Parsafar, Gholamabbas

“…[Display omitted] •The modification of bithiazole-based dyes with different electron-rich moieties as the π- spacer is studied.•The novel dyes with…”
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Tracing chirality, diameter dependence, and temperature-controlling of single-walled carbon nanotube non-covalent functionalization by biologically compatible peptide: insights from molecular dynamics simulations by Tohidifar, Leila, Hadipour, Nasser L.

“…Biological applications of single-walled carbon nanotubes (SWCNTs), including drug delivery, require their functionalization with various functional groups…”
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Atomistic computer simulations on multi-loaded PAMAM dendrimers: a comparison of amine- and hydroxyl-terminated dendrimers by Badalkhani-Khamseh, Farideh, Ebrahim-Habibi, Azadeh, Hadipour, Nasser L.

“…Poly(amidoamine) (PAMAM) dendrimers have been extensively studied as delivery vectors in biomedical applications. A limited number of molecular dynamics (MD)…”
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A computational proof toward correlation between the theoretical chemical concept of electrophilicity index for the acceptors of C60 and C70 fullerene derivatives with the open-circuit voltage of polymer-fullerene solar cells by Anafcheh, Maryam, Ghafouri, Reza, Hadipour, Nasser L.

“…A quantum chemical computational study has been performed at B3LYP/6-311G(d, p) level to investigate electronic structures of the C60 and C70 fullerene…”
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