Web of Science (Emerging Sources Citation Index)
1. 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

Ashraf Sadat Ghasemi; Effat Mamashli

Volume 2, Issue 1 , January 2020, , Pages 109-121

http://dx.doi.org/10.33945/SAMI/ECC.2020.1.11

Abstract
  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 and at 6-311G** basis orbital set. The proximity of ions ...  Read More

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


2. Studying physicochemical characteristics of Flutamide adsorption on the Zn doped SWCNT (5,5), using DFT and MO calculations

Ashraf Sadat Ghasemi; Fereydoun Ashrafi; Taj Mohammad Tavasoli; Masoumeh Hoosini; Mohammad Norouzi; Matin Karimnia; Ali Sadeghi

Volume 2, Issue 1 , January 2020, , Pages 138-149

http://dx.doi.org/10.33945/SAMI/ECC.2020.1.14

Abstract
  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, in the basis and excited states, using density functional ...  Read More

Studying physicochemical characteristics of Flutamide adsorption on the Zn doped SWCNT (5,5), using DFT and MO calculations


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

Mehri Deilam; Ashraf Sadat Ghasemi; Fereydoun Ashrafi

Volume 1, Issue 6 , November and December 2019, , Pages 518-526

http://dx.doi.org/10.33945/SAMI/ECC.2019.6.3

Abstract
  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 the equilibrium structure of species. The effects of ...  Read More

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