Search Results - "Rezvani, Mahyar"

Fabrication of MoS2/Bi2S3 heterostructure for photocatalytic degradation of Metronidazole and Cefalexin and antibacterial applications under NIR light: experimental and theoretical approach by Pasdar, Hoda, Elmi Fard, Narges, Rezvani, Mahyar

“…In this research, molybdenum disulfide (MoS 2 ) and bismuth trisulfide (Bi 2 S 3 ) particles were synthesized. Bi 2 S 3 was loaded on MoS 2 nanosheet and was…”
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The effect of encapsulation of lithium atom on supramolecular triad complexes performance in solar cell by using theoretical approach by Ghahramanpour, Manizheh, Jamehbozorgi, Saeed, Rezvani, Mahyar

“…Solar energy is the most important type of modern and renewable energies. If it displaces fossil fuels, can bring an end to concerns about finiteness of fuels,…”
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Molecular simulation investigations on interaction properties of the teriflunomide–chitosan complex in aqueous solution by Tanreh, Sepideh, Rezvani, Mahyar, Darvish Ganji, Masoud

“…Nanostructured materials with potent physicochemical behaviors have received remarkable attention for drug delivery applications. Efficiency of a drug can be…”
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Theoretical investigations of functionalization of graphene and ZnO monolayers with mercaptopurine at aqueous media: A dispersion-corrected DFT calculations and molecular dynamic simulations by Aghahosseini, Azadeh, Edjlali, Ladan, Jamehbozorgi, Saeed, Rezvani, Mahyar, Ghasemi, Elnaz

“…[Display omitted] •Interaction of mercaptopurine with graphene and ZnO sheet was computationally studied.•DFT calculations with dispersion corrections were…”
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Computational investigation on the geometry and electronic structures and absorption spectra of metal-porphyrin-oligo- phenyleneethynylenes-[60] fullerene triads by Tale Moghim, Masoud, Jamehbozorgi, Saeed, Rezvani, Mahyar, Ramezani, Majid

“…[Display omitted] •Influence of transition metals on the absorption properties of triad compounds was evaluated.•Structural and absorption analysis were…”
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Toward efficient enantioseparation of ibuprofen isomers using chiral BNNTs: Dispersion corrected DFT calculations and DFTB molecular dynamic simulations by Rasoolidanesh, Melahatsadat, Astaraki, Mohammad, Mostafavi, Mina, Rezvani, Mahyar, Darvish Ganji, Masoud

“…The separation of drug enantiomers in pharmaceutical industry is one of great importance since most organic compounds are chiral. In this study, the separation…”
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Dispersion‒corrected DFT investigations on the interaction of glycine amino acid with metal organic framework MOF‒5 by Mostafavi, Mina, Tanreh, Sepideh, Astaraki, Mohammad, Farjah, Bahar, Rasoolidanesh, Melahatsadat, Rezvani, Mahyar, Darvish Ganji, Masoud

“…The emerging field of nanobiotechnology has recently paid great deals of attention to the interface at which biomolecules interact with the surface of…”
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Theoretical assessment of the solvent effect on the functionalization of Au32 and C60 nanocages with fluorouracil drug by Sabet, Mahsa, Tanreh, Sepideh, Khosravi, Arezoo, Astaraki, Mohammad, Rezvani, Mahyar, Darvish Ganji, Masoud

“…We studied the interaction of 5-Fluorouracil (5-FU) with Au32 and C60 fullerene nanocage by Density Functional Theory (DFT). From its different active sites,…”
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Theoretical treatment of interaction of pyrazinamide with graphene and h-SiC monolayer: A DFT-D3 study by Moghaddam, Mona Daneshgar, Jamehbozorgi, Saeed, Rezvani, Mahyar, Izadkhah, Vida, Moghim, Masoud Tale

“…Functionalization of nanostructured materials with organic molecules is a hopefully advanced technology in nanobiotechnology to develop horizontal bioinorganic…”
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Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation by Ganji, Masoud Darvish, Rezvani, Mahyar

“…We have investigated the adsorption properties of acetone on zigzag single-walled BNNTs using density functional theory (DFT) calculations. The results…”
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Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations by Ganji, Masoud Darvish, Ko, Hyunseok, Jamehbozorgi, Saeed, Tajbakhsh, Mahmood, Tanreh, Sepideh, Pahlavan Nejad, Rosa, Sepahvand, Mahboubeh, Rezvani, Mahyar

“…In this study, the potential of aluminum nitride (h-AlN), boron nitride (h-BN) and silicon carbide (h-SiC) nanosheets as the drug delivery systems (DDS) of…”
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Corrosion protection performance of Laurhydrazide N′-propan-3-one (LHP) adsorbed on zinc surface: A DFT-MD simulation investigation by Rahmanzadeh, Atyeh, Rezvani, Mahyar, Darvish Ganji, Masoud, Tale Moghim, Masoud

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The temperature effect on mechanical properties of silicon carbide sheet based on density functional treatment by Faghihnasiri, Mahdi, Rezvani, Mahyar, Shabani, Mostafa, Firouzian, Amir Hossein

“…In the current work, mechanical properties of SiC graphene sheet and influence of temperature on those properties are studied. The purpose of this work is to…”
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Structural, energetic and electrical properties of encapsulation of penicillamine drug into the CNTs based on vdW-DF perspective by Khorsand, Ameneh, Jamehbozorgi, Saeid, Ghiasi, Reza, Rezvani, Mahyar

“…First-principles van der Waals density functional (vdW-DF) calculation using GGA/PBE functional and DZP basis set implemented in the SIESTA package was carried…”
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Encapsulation of lamivudine into single walled carbon nanotubes: A vdW-DF study by Rezvani, Mahyar, Darvish Ganji, Masoud, Faghihnasiri, M.

“…To explore a suitable carrier for lamivudine drug, the incorporation of lamivudine inside the single walled carbon nanotubes (SWCNTs) has been investigated by…”
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First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C60 fullerene by Ganji, Masoud Darvish, Nashtahosseini, Mahnaz, Yeganegi, Saeed, Rezvani, Mahyar

“…The interaction between oxazepam and C 60 fullerene was explored using first-principles vdW-DF calculations. It was found that oxazepam binds weakly to the…”
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