Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Fereydoun Ashrafi"'
Autor:
Ashraf Sadat Ghasemi, Batoul Makiabadi, Mohammad Zakarianezhad, Alireza Soltani, Fereydoun Ashrafi, Farideh Mashhadban
Publikováno v:
Inorganic and Nano-Metal Chemistry. :1-9
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4eccf1839f348a5286d656f39d37cbbe
https://doi.org/10.1080/24701556.2021.2025101
https://doi.org/10.1080/24701556.2021.2025101
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
https://doi.org/10.33945/sami/ecc.2019.6.3
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
https://doi.org/10.1016/j.molliq.2018.11.024
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
https://doi.org/10.1007/s10450-019-00029-1
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
https://doi.org/10.1134/s0022476619010037
Publikováno v:
Журнал структурной химии. 60:17-24
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_________::4fdee8154f7013bb6839a65fd8ded46e
https://doi.org/10.26902/jsc_id38810
https://doi.org/10.26902/jsc_id38810
Autor:
Masoumeh Hoosini, Taj Mohammad Tavasoli, Matin Karimnia, Fereydoun Ashrafi, Mohammad Norouzi, Ashraf Sadat Ghasemi, Ali Sadeghi
Publikováno v:
Eurasian Chemical Communications. 2:138-149
In this study, the adsorption of Flutamide (FLT) anticancer drug on the Zn doped single-walled carbon nanotube (5, 5) (SWCNT-Zn (5, 5)) has been investigated. This study has been performed in the gaseous phase and in water and ethanol solvents phases
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3e2e6ac404cacd9dfd947e9ea417a888
https://doi.org/10.33945/sami/ecc.2020.1.14
https://doi.org/10.33945/sami/ecc.2020.1.14
Publikováno v:
Russian Journal of Inorganic Chemistry. 64:88-97
In this research, the formation of Hfm-Tin nanocluster in six configurations of Hfm-Tin and physicochemical behavior of CO2 adsorption on Hfm-Tin nanoclusters have been studied. The formation of the Hf-CO2 and Ti-CO2 bonds has been calculated using t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3168bd7bf09dd9442ebeca2728dab505
https://doi.org/10.1134/s0036023619010108
https://doi.org/10.1134/s0036023619010108
Publikováno v:
Journal of Molecular Liquids. 229:27-30
Polarization refers to the inductive effect in a factor group of electronic properties (dipole moment) in a covalent bond or an atom. This concept based on the formation of an electrical torque within a molecule that is not usually associated with th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8b45df279b1eab160c9dc665164a66a0
https://doi.org/10.1016/j.molliq.2016.11.116
https://doi.org/10.1016/j.molliq.2016.11.116
Autor:
Mohammad T. Baei, Ashraf Sadat Ghasemi, Alireza Soltani, Sima Sedighi, Fereydoun Ashrafi, Elham Tazikeh-Lemeski
Publikováno v:
Surfaces and Interfaces. 21:100693
The first-principles calculations to investigate the adsorption behavior of thiocyanate anion (SCN−) on the external surface of H-capped (6, 0), (3, 3), and Al and Ga doped (3, 3) single-walled boron nitride nanotubes (SWBNNTs) has been performed.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf247ffb8fd3aa9254317ff4e03ca14d
https://doi.org/10.1016/j.surfin.2020.100693
https://doi.org/10.1016/j.surfin.2020.100693