Zobrazeno 1 - 10 of 14 pro vyhledávání: '"Fahimeh Shojaie"'
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Akademický článek
Quantum mechanical and multichannel RRKM studies of the reaction N2O + O (3P)
Autor: Fahimeh Shojaie
Publikováno v: Arabian Journal of Chemistry, Vol 10, Iss S2, Pp S3559-S3568 (2017)
The reaction of N2O + O (3P) → products is studied theoretically at 1000–5000 K, in this research two structures are used for N2O: NNO (a) and N≡N–O (b). The detailed mechanism revealed for this time. The potential energy surface for th
Externí odkaz: https://doaj.org/article/6c9f686e4e364f258abe071ab934422d
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2
A comprehensive density functional theory study on molecular structures of (5, 5) carbon nanotube doped with B, N, Al, Si, P, Co, and Ni
Autor: Fahimeh Shojaie
Publikováno v: Computational and Theoretical Chemistry. 1114:55-64
Armchair single-walled carbon nanotubes (SWNTs), which were doped with B, N, Al, Si, P, Co, and Ni, have been studied using computational simulations based on density functional theory (DFT). The topological analysis and the electron localization fun
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0a02620ba02813911b09d890b12fe337
https://doi.org/10.1016/j.comptc.2017.05.016
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3
DFT computational investigation of the reaction behavior of polyamidoamine dendrimer as nanocarrier for delivery of melphalan anticancer drug
Autor: Fahimeh Shojaie, Elahe Ehsani
Publikováno v: Journal of Molecular Liquids. 323:114625
In this research, a theoretical study on the structural properties and reactivity of the Melphalan anticancer drug with G0 polyamidoamine dendrimer is provided in both phases of the gas and solvent. Computational simulations for the Melphalan, dendri
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2941a3cc440a10a6bafefa104830e272
https://doi.org/10.1016/j.molliq.2020.114625
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5
A magnetic core–shell Fe3O4@SiO2/MWCNT nanocomposite modified carbon paste electrode for amplified electrochemical sensing of amlodipine and hydrochlorothiazide
Autor: Hadi Beitollahi, Fahimeh Shojaie, Masoud Torkzadeh-Mahani, Farshid Ebadinejad
Publikováno v: Analytical Methods. 8:6185-6193
A novel carbon paste electrode modified with a magnetic core–shell Fe3O4@SiO2/MWCNT nanocomposite and an ionic liquid (n-hexyl-3-methylimidazolium hexafluoro phosphate) was fabricated. The electrochemical study of the modified electrode, as well as
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::88c15bad4f693934666f817db0cfe23a
https://doi.org/10.1039/c6ay01438k
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7
Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic stainless steel in hydrochloric acid by two pyrimidine compounds
Autor: Nasser Mirzai-Baghini, Fahimeh Shojaie
Publikováno v: International Journal of Industrial Chemistry. 6:297-310
Quantum chemical calculations based on density functional theory method were performed on two pyrimidine derivatives which may be used as corrosion inhibitors for austenitic stainless steel. The quantum chemical properties of the two pyrimidine deriv
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47d1d1aa6353644c35e0d3b8cac54377
https://doi.org/10.1007/s40090-015-0052-x
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8
Theoretical investigation of the mechanism and kinetics of the CH3NH2 +O(3P) reaction
Autor: Maryam Dehestani, Razieh Naghizadeh, Fahimeh Shojaie
Publikováno v: Progress in Reaction Kinetics and Mechanism. 40:249-260
We present the kinetics and mechanism of the reaction of O (3P) with CH3NH2. Geometries of all the stationary points involved in the reaction have been investigated at the B3LYP/6-311+G (d, p) level. We report the potential energy surface for all of
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::195e1953accce7bfba0f1010fcaefa48
https://doi.org/10.3184/146867815x14262624920808
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9
$$\hbox {N}_{2}$$ N 2 adsorption on the inside and outside the single-walled carbon nanotubes by density functional theory study
Autor: Fahimeh Shojaie
Publikováno v: Pramana. 90
The adsorption energies, bond order, atomic charge, optical properties, and electrostatic potential of nitrogen molecules of armchair single-walled carbon nanotubes (SWCNTs) and nitrogen-doped single-walled carbon nanotubes (N-SWCNTs) were investigat
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fe06099c5bc89b7cddf16dac799ed803
https://doi.org/10.1007/s12043-017-1498-5
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10
Theoretical studies on dimerization reactions of 4, 7-diphenyl-1,10-phenanthroline (BPhen) and bathocuproine (BCP) in organic semiconductors
Autor: Fahimeh Shojaie
Publikováno v: Semiconductors. 48:1051-1062
The dimerization reactions of 4, 7-diphenyl-1,10-phenanthroline (BPhen) and bathocuproine (BCP) were studied theoretically. In this work, the molecular geometries, BPhen and BCP monomers, positively charged BPhen and BCP intermediates, and BPhen and
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9c9f9f216f495d577134ea554864cc27
https://doi.org/10.1134/s1063782614080223
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