Volume 8 (2024)
Volume 7 (2023)
Volume 6 (2022)
Volume 5 (2021)
Volume 4 (2020)
Volume 3 (2019)
Volume 2 (2018)
Volume 1 (2017)
Keywords = Density functional theory
Number of Articles: 4
Investigating the performance of nano structure C60 as nano-carriers of anticancer cytarabine, a DFT study
Volume 4, Issue 4 , October 2020, , Pages 355-366
Abstract
In this research study, stability, chemical properties, and thermodynamic parameters nano-derivatives of the cytarabine with the fullerene C60 nanostructure were calculated in the range ... Read More
A comprehensive DFT study on the adsorption of tetryl on the surface of graphene
Volume 4, Issue 3 , July 2020, , Pages 269-282
Abstract
In this research study, computational simulation was used to study the adsorption of tetryl on the surface of graphene. For this purpose, the structures of graphene, tetryl and their ... Read More
Adsorption of 3-picrylamino-1,2,4-triazole on C60 surface as a green fuel: DFT studies
Volume 4, Issue 2 , April 2020, , Pages 220-230
Abstract
In this study, the adsorption of 3-picrylamino-1,2,4-triazole (PATO) On the surface of fullerene (C60) was evaluated by density functional theory using, Becke, three-parameter and Lee-Yang-Parr ... Read More
Insight into the structural and spectral (IR and UV-Vis) properties of the salts of alkali (Li, Na and K) and alkaline earth (Be, Mg and Ca) metals with pertechnetate oxoanion (99mTcO4-) as the convenient water-soluble sources of the radioactive element technetium
Volume 3, Issue 2 , April 2019, , Pages 258-270