Organic chemistry
1. A computational molecular approach on chitosan vehicle for metformin

Mahmoud Mirzaei; Oguz Gulseren; Elham Jafari; Mehdi Aramideh

Volume 7, Issue 4. pp. 352-471, Serial No. 25 , Autumn 2019, , Pages 380-389

http://dx.doi.org/10.30473/icc.2019.43014.1490

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


Physical chemistry
2. Photosensitizing properties for porphyrazine and some derivatives

Amir Hossein Rasouli Amirabadi; Mahmoud Mirzaei

Volume 7, Issue 2, pp. 125-241, Serial No. 23 , Spring 2019, , Pages 223-227

http://dx.doi.org/10.30473/icc.2018.42467.1481

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


Physical chemistry
3. A study on the comparison between thermodynamics and kinetics of reaction of the ozone and mercury, silver and gold

Vahid Moeini; Seyed Hojatollah Rahimi; Zohre Rakhsha

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, , Pages 78-93

Abstract
  In this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. The chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. A comparative ...  Read More

A study on the comparison between thermodynamics and kinetics of reaction of the ozone and mercury, silver and gold


4. Theoretical evaluation of medicinal properties for some of N-aryl-3-hydroxypyridine-4-ones derivative compounds

Mohsen Oftadeh; Lotfollah Saghaie; Shahla Pirialam

Volume 2, Issue 2, pp. 82-163, Serial No. 3 , Spring 2014, , Pages 82-92

Abstract
  Today, the bidentate ligands 3-hydroxypyridin-4-ones (HPOs) as orally active iron chelating agents have been demonstrated to possess potential for treatment of some human diseases such as iron-overload in thalassaemic patients and malaria. In this research, a series of HPOs with different substitutes ...  Read More

Theoretical evaluation of medicinal properties for some of N-aryl-3-hydroxypyridine-4-ones derivative compounds