Search Results - "Baei, Mohammad T."

Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes by Beheshtian, Javad, Baei, Mohammad T., Peyghan, Ali Ahmadi

“…Behavior of CO adsorption on the surface of BN, AlN, BP, and AlP nanotubes was investigated using density functional theory calculations, by means of B3LYP and…”
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A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine by Soltani, Ali Reza, Baei, Mohammad T.

“…Density functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent…”
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Theoretical and experimental studies on sulfasalazine interactions with poly (lactic acid): Impact of hydrogen bonding and charge transfer interactions on molecular structure, electronic and optical properties by Safa, Azam Naderi, Sheibani, Ali, Baei, Mohammad T., Sayyed-Alangi, S. Zahra, Tazikeh Lemeski, E.

“…The interaction between sulfasalazine (SSZ) through different functional groups and poly (lactic acid) (PLA) in the chloroform phase was investigated in this…”
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Carbon nitride nanotube as a sensor for alkali and alkaline earth cations by Beheshtian, Javad, Baei, Mohammad T., Bagheri, Zargham, Peyghan, Ali Ahmadi

“…► Adsorption of alkali and alkaline earth cations on a CN nanotube studied by DFT. ► The alkaline cation adsorption may raise potential barrier of the electron…”
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Adsorption of chemical warfare agents over C24 fullerene: Effects of decoration of cobalt by Soltani, Alireza, Javan, Masoud Bezi, Baei, Mohammad T., Azmoodeh, Zivar

“…The present theoretical study suggests the adsorption of the chemical warfare agents (Soman, Chlorosoman, Sarin, and Chlorosarin) over the pure and…”
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Ionic liquid as an effective green media for the synthesis of (5Z, 8Z)-7H-pyrido[2,3-d]azepine derivatives and recycable Fe3O4/TiO2/multi-wall cabon nanotubes magnetic nanocomposites as high performance organometallic nanocatalyst by Kohestani, Tayyebeh, Sayyed-Alangi, S. Zahra, Hossaini, Zinatossadat, Baei, Mohammad T.

“…In this research we investigated the preparation of new (5 Z , 8 Z )-7 H -pyrido[2,3- d ]azepine derivatives in high yields via multicomponent reaction of…”
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A computational study of adenine, uracil, and cytosine adsorption upon AlN and BN nano-cages by Baei, Mohammad T., Taghartapeh, Mohammad Ramezani, Lemeski, E. Tazikeh, Soltani, Alireza

“…Density-functional theory calculations are used to investigate the interaction of Al12N12 and B12N12 clusters with the adenine (A), uracil (U), and cytosine…”
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Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study by Beheshtian, Javad, Baei, Mohammad T., Peyghan, Ali Ahmadi, Bagheri, Zargham

“…Single-walled aluminum nitride nanotubes (AlNNTs) are introduced as an electronic sensor for detection of sulfur dioxide (SO 2 ) molecules based on density…”
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Adsorption phenomena of gas molecules upon Ga-doped BN nanotubes: A DFT study by Baei, Mohammad T., Kanani, Yasser, Rezaei, Vahid Joveini, Soltani, Alireza

“…•The adsorption phenomena of H2S, HS, H2O2, and H2CO upon Ga-doped (8, 0) and (5, 5) BN nanotubes are studied using DFT calculations.•The significant charge…”
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Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations by Sedighi, Sima, Baei, Mohammad T., Javan, Masoud, Ince, Joshua Charles, Soltani, Alireza, Jokar, Mohammad Hassan, Tavassoli, Samaneh

“…This study provides details of the electronic and optical structures and binding energies of sarin (SF) and chlorosarin (SC) with Al–N and Al–P surfaces of…”
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Benzene Adsorption on C24, Si@C24, Si-Doped C24, and C20 Fullerenes by Baei, Mohammad T.

“…The absorption feasibility of benzene molecule in the C 24 , Si@C 24 , Si-doped C 24 , and C 20 fullerenes has been studied based on calculated electronic…”
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ZnO Nanocluster as a Potential Catalyst for Dissociation of H2S Molecule by Peyghan, Ali Ahmadi, Baei, Mohammad T., Hashemian, Saeedeh

“…Adsorption of hydrogen sulfide (H 2 S) on the external and internal surface of Zn 12 O 12 nanocluster was studied by using density functional calculations. The…”
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Adsorption properties of hydrazine on pristine and Si-doped Al12N12 nano-cage by Baei, Mohammad T., Soltani, Alireza, Hashemian, Saeedeh

“…The interaction of hydrazine (N 2 H 4 ) molecule with pristine and Si-doped aluminum nitride (Al 12 N 12 ) nano-cage was investigated using the density…”
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Selective adsorption behavior of BC2N nanotubes toward fluoride and chloride by Baei, Mohammad T., Peyghan, Ali Ahmadi, Bagheri, Zargham

“…By using density functional theory calculations, the adsorption of Cl− and F− ions on a BC2N nanotube was investigated. Adsorption energies in the most stable…”
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A computational study of AlN nanotube as an oxygen detector by Baei, Mohammad T., Peyghan, Ali Ahmadi, Bagheri, Zargham

“…Interaction of O2 molecule and a zigzag aluminum nitride nanotube (AlNNT) was studied based on the density functional theory. The O2 molecule is adsorbed on…”
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The Al-Doped Carbon Nanotubes: A DFT Study by Baei, Mohammad T.

“…NMR parameters consisting of isotropic and anisotropic chemical shielding parameters have been calculated based on density functional theory (DFT) to…”
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Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes by Beheshtian, Javad, Baei, Mohammad T., Peyghan, Ali Ahmadi, Bagheri, Zargham

“…Using density functional theory, we studied the adsorption of an N 2 O molecule onto pristine and Si-doped AlN nanotubes in terms of energetic, geometric, and…”
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Covalent Functionalization of Zn12O12 Nanocluster with Thiophene by Baei, Mohammad T.

“…Covalent functionalization of a ZnO nanocluster with thiophene molecule was studied by means of density functional theory calculations. The obtained results…”
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Adsorption of CO molecule on AlN nanotubes by parallel electric field by Peyghan, Ali Ahmadi, Baei, Mohammad T., Hashemian, Saeedeh, Torabi, Parviz

“…The behavior of the carbon monoxide (CO) adsorbed on the external surface of H-capped (6,0) zigzag single-walled aluminum nitride nanotube (AlNNT) was studied…”
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Adsorption mechanism of single OCN− and SCN− upon single-walled BP nanotubes by Kanani, Yasser, Baei, Mohammad T., Moradi, Ali Varasteh, Soltani, Alireza

“…The chemisorptions of cyanato anion (OCN−) and thiocyanate anion (SCN−) on the surfaces of zigzag and armchair single-walled boron phosphide nanotubes…”
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