Nanochemistry
1. Evaluation of C60 nano-structure performance as nano-carriers of procarbazine anti-cancer drug using density functional theory methods

Behnam Farhang Rik; Roya Ranjineh khojasteh; Roya Ahmadi; Maryam Karegar Razi

Volume 7, Issue 4. pp. 352-471, Serial No. 25 , Autumn 2019, , Pages 405-414

http://dx.doi.org/10.30473/icc.2019.43426.1499

Abstract
  The study examined surface adsorption of fullerene C60 with anticancer drug procarbazine in gas and solvent (water) phases using the DFT method. In doing so, the structure of the procarbazine, fullerene and their derivatives were first geometrically optimized in three different configurations with a ...  Read More

Evaluation of C60 nano-structure performance as nano-carriers of procarbazine anti-cancer drug using density functional theory methods


Nanochemistry
2. Adsorption of proline amino acid on the surface of fullerene (C20) and boron nitride cage (B12N12): A comprehensive DFT study

Roya Ahmadi; Mohammad Reza Jalali Sarvestani

Volume 7, Issue 3, pp. 242-351, Serial No. 24 , Summer 2019, , Pages 344-351

http://dx.doi.org/10.30473/icc.2018.40404.1437

Abstract
  In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of ...  Read More

Adsorption of proline amino acid on the surface of fullerene (C20) and boron nitride cage (B12N12): A comprehensive DFT study