Výsledky vyhledávání - "Ashraf Sadat Ghasemi"

Theoretical study on carbonaceous materials as high efficient carriers for crizotinib drug in liquid water by density functional theory approach

Autor: Fatemeh Ravari, Mohammad Kia Kiani, Ashraf Sadat Ghasemi

Publikováno v: Structural Chemistry. 31:1553-1561

In order to get a precise insight into the nature of the intermolecular interaction of crizotinib drug with carbon nanomaterials, i.e., fullerene C70 and graphene nanosheet as high efficient carriers, the density functional theory calculations are ap

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::88bfbc7ea325b5b58729c044efb94f86
https://doi.org/10.1007/s11224-020-01522-y

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Akademický článek

Density Functional Theory (DFT) Study of O2, N2 Adsorptions on H-Capped (5, 0) Single–Walled Carbon Nanotube (CNT)

Autor: Ferydon Ashrafi, Ashraf Sadat Ghasemi

Publikováno v: E-Journal of Chemistry, Vol 9, Iss 4, Pp 2134-2140 (2012)

CNTs are one of the most significant achievements of nano-technology with important applications in the design of electronic nano-devices. Nano-tubes with small size, physical stability and sensitivity of their electric properties to adsorption of N2

Externí odkaz: https://doaj.org/article/c84239fb714e4c929cdfa2b19d224cee

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Studying the interaction of calcium, potassium and sodium ions with 3 isomers of Docetaxel drug and the effect of these ions on physicochemical and thermodynamical properties: A DFT computation

Autor: Effat Mamashli, Ashraf Sadat Ghasemi

Publikováno v: Eurasian Chemical Communications. 2:109-121

In this study, the interaction of Ca2+, K+ and Na+ ions along with 3 isomers of Docetaxel drug and its physical and thermodynamical properties have computed and investigated using DFT method. These calculation based on B3LYP quantum chemical level an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b3f34521da31e4e487402942ccc110fb
https://doi.org/10.33945/sami/ecc.2020.1.11

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Study of bendamustine anticancer drug in gaseous and in a few selected liquid solvents phases using functional density theory (DFT)

Autor: Ashraf Sadat Ghasemi, Mehri Deilam, Fereydoun Ashrafi

Publikováno v: Eurasian Chemical Communications. 1:518-526

In this research, Bendamustine anticancer drug in main and excited states in gaseous phase and in water, ethanol and methanol solvent phases have studied, using DFT and at MPW1PW91/6-311++G(d, p) theoretical level. The molecules of solvent affected t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c7e926f4949b4b8092d6faf365875fb3
https://doi.org/10.33945/sami/ecc.2019.6.3

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A study on the effect of 1-butyl-4-methylpyridinium bromide adsorption on the structural and electronic properties of B12N12 nano-cage

Autor: Mahtab Majidian, Alireza Soltani, Ashraf Sadat Ghasemi, Fatemeh Heidari, Fereydoun Ashrafi, Matin Karimnia

Publikováno v: Journal of Molecular Liquids. 277:115-122

In this study, adsorption of 1-butyl-4-methylpyridinium bromide (BMPB) on the B12N12 nano-cage have been investigated by density functional theory (DFT) at 298.15 K. Provided data clearly indicate that the adsorption behavior of this ionic liquid on

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::979d426acdf52f7b6e98b842329c448c
https://doi.org/10.1016/j.molliq.2018.11.024

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Adsorption behavior of metformin drug on boron nitride fullerenes: Thermodynamics and DFT studies

Autor: Mohammad Ramezani Taghartapeh, Alireza Soltani, Ashraf Sadat Ghasemi, Peter J. Mahon

Publikováno v: Journal of Molecular Liquids. 275:955-967

In this study, a density functional theory (DFT) calculation was carried out for the adsorption behavior and detection of metformin on the exterior surfaces of pure and doped boron nitride (BN) fullerenes by using B3LYP-D and PW91-D functionals. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::20ae8a421143a910078c6f67a4ef118e
https://doi.org/10.1016/j.molliq.2018.11.124

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Adsorption of HCOH and H2S molecules on Al12P12 fullerene: a DFT study

Autor: M. Bezi Javan, Fereydoun Ashrafi, Joshua Charles Ince, Alireza Soltani, Ashraf Sadat Ghasemi, Fatemeh Heidari

Publikováno v: Adsorption. 25:235-245

In this study, we have investigated the adsorption and dissociation of four small gas molecules including HCOH, H2S, NH3, and O2 on Al12P12 fullerene using density functional theory (DFT). The computations have been performed with B3LYP-D and M06-2X

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2057b4fd7e66d892fa7c28944372e6f1
https://doi.org/10.1007/s10450-019-00029-1

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Study of the Physicochemical Properties of Anti-Cancer Drug Gemcitabine on the Surface of Al Doped C60 and C70 Fullerenes: A DFT Computation

Autor: Fereydoun Ashrafi, Ashraf Sadat Ghasemi, S. A. Babanejad, A. Elyasi

Publikováno v: Journal of Structural Chemistry. 60:13-19

Targeted drug delivery systems are very suitable for medical usages. This investigation studies the interaction of anti-cancer drug gemcitabine with C60 and C70 fullerenes by the DFT method at a B3LYP/cc-pvdz quantum chemical level. In addition, the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b946ed1a54bcdb490edcd74e3b998ba9
https://doi.org/10.1134/s0022476619010037

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