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Investigating the performance of nano structure C60 as nano-carriers of anticancer cytarabine, a DFT study
Investigating the performance of nano structure C60 as nano-carriers of anticancer cytarabine, a DFT study

Hamideh shahzad; Roya Ahmadi; shabnam sheshmani

Volume 4, Issue 4 , October 2020, , Pages 355-366

http://dx.doi.org/10.22034/ajgc.2020.97394

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
A comprehensive DFT study on the adsorption of tetryl on the surface of graphene

Mohammad Reza Jalali Sarvestani; Roya Ahmadi

Volume 4, Issue 3 , July 2020, , Pages 269-282

http://dx.doi.org/10.22034/AJGC/2020.3.4

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
Adsorption of 3-picrylamino-1,2,4-triazole on C60 surface as a green fuel: DFT studies

Maryam Godarzi; Roya Ahmadi; Reza Ghiasi

Volume 4, Issue 2 , April 2020, , Pages 220-230

http://dx.doi.org/10.22034/AJGC/2020.2.9

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