Web of Science (Emerging Sources Citation Index)
Nanochemistry
1. Adsorption of lomustin anticancer drug on the surface of carbon nanotube: A theoretical study

Maryam Afshar; Roya Ranjineh khojasteh; Roya Ahmadi

Volume 2, Issue 5 , May 2020, , Pages 595-603

http://dx.doi.org/10.33945/SAMI/ECC.2020.5.5

Abstract
  The present study aimed to assess the adsorption of Lomustin on the single-walled carbon nanotube which has been examined using Density Functional Theory (DFT), agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level. Initially, the structures of Lomustin, carbon nanotube, and Lomustin ...  Read More

Adsorption of lomustin anticancer drug on the surface of carbon nanotube: A theoretical study


2. Adsorption of Cytarabine on the Surface of Fullerene C20: A Comprehensive DFT Study

Hamideh Shahzad; Roya Ahmadi; Jamshid Najafpour; Forogh Adhami

Volume 2, Issue 2 , February 2020, , Pages 162-169

http://dx.doi.org/10.33945/SAMI/ECC.2020.2.1

Abstract
  In this study ، Cytarabine anticancer drug approached fullerene C20 and variations in the chemical properties and reactivity of Cytarabine (anti-cancer drug) the thermodynamic parameters of the formation of nano-derivatives of the Cytarabine with the fullerene C20 nanostructure were calculated. For ...  Read More

Adsorption of Cytarabine on the Surface of Fullerene C20: A Comprehensive DFT Study


3. A computational molecular approach on chitosan vehicle for metformin

Mahmoud Mirzaei; Oguz Gulseren; Elham Jafari; Mehdi Aramideh

Volume 1, Issue 4 , July and August 2019, , Pages 334-343

http://dx.doi.org/10.33945/SAMI/ECC.2019.4.2

Abstract
  Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and sixteen possible bimolecular complexes have been subsequently ...  Read More

A computational molecular approach on chitosan vehicle for metformin


4. Photosensitizing properties for porphyrazine and some derivatives

Amir Hossein Rasouli Amirabadi; Mahmoud Mirzaei

Volume 1, Issue 2 , March and April 2019, , Pages 223-227

http://dx.doi.org/10.33945/SAMI/ECC.2019.2.10

Abstract
  Time-dependent density functional theory (TD-DFT) calculations were performed to study photosensitizing properties for porphrazine and eleven of its related derivatives. Two model categories have been considered based on the existence of CN functional group in addition to the other functional groups; ...  Read More

Photosensitizing properties for porphyrazine and some derivatives