Evaluating Adsorption of Proline Amino Acid on the Surface of Fullerene (C60) and Carbon Nanocone by Density Functional Theory
1. Evaluating Adsorption of Proline Amino Acid on the Surface of Fullerene (C60) and Carbon Nanocone by Density Functional Theory

Roya Ahmadi; Mohammad Reza Jalali Sarvestani; , Razieh Taghavizad; Naser Rahim

Volume 4, Issue 1 , January and February 2020, , Pages 68-79

http://dx.doi.org/10.33945/SAMI/CHEMM.2020.1.6

Abstract
  Determination of proline is of great importance and investigating the interaction of this amino acid with nanostructures play a key role in the construction of novel appropriate sensors ...  Read More
Adsorption of Tetryl on the Surface of B12N12: A Comprehensive DFT Study
2. Adsorption of Tetryl on the Surface of B12N12: A Comprehensive DFT Study

Mohammad Reza Jalali Sarvestani; Roya Ahmadi

Volume 4, Issue 1 , January and February 2020, , Pages 40-54

http://dx.doi.org/10.33945/SAMI/CHEMM.2020.1.4

Abstract
  In this study, the adsorption of tetryl on the surface of boron nitride cage was evaluated by density functional theory. For this purpose, the structures of tetryl, B12N12, and the ...  Read More
In Silico Study of Metoclopramide as A Small Molecule of Dopamine D2 Receptor: a Quantum-Mechanical (QM) Based Molecular Docking Treatment
3. In Silico Study of Metoclopramide as A Small Molecule of Dopamine D2 Receptor: a Quantum-Mechanical (QM) Based Molecular Docking Treatment

Mehdi Nabati; Elaheh Lohrasbi; Hamideh Sabahnoo; Vida Bodaghi-Namileh; Mohammad Mazidi; Hossein Mohammadnejad-Mehrabani; Abdolnaser Tavakkoli; Afshar Gervand

Volume 4, Issue 1 , January and February 2020, , Pages 19-33

http://dx.doi.org/10.33945/SAMI/CHEMM.2020.1.2

Abstract
  The present research exploration will contain studying the molecular structure, bonds nature, stability, reactivity and electronic properties of the title molecule.The molecular optimization ...  Read More
Lithium–functionalization of Pyrrole–n–carboxylic Acids (n=1, 2, 3)
4. Lithium–functionalization of Pyrrole–n–carboxylic Acids (n=1, 2, 3)

Nahid Ghasemi; Mahmoud Mirzaei

Volume 3, Issue 6. pp. 684-795 , November and December 2019, , Pages 727-736

http://dx.doi.org/10.33945/SAMI/CHEMM.2019.6.5

Abstract
  Functionalization processes of neutral and ionic forms of the singular lithium element (Li/Li+) by the pyrrole–n–carboxylic acid (PnCA; n=1, 2, 3) have been investigated ...  Read More
Insight into the Stability, Reactivity, Structural and Spectral Properties of the Anti, Syn-endo and Syn-exo Isomers of Bis(N-ethoxy-N-ethyl-dithiocarbamato)Nitrido Technetium-99m [99mTc-N(NOEt)2] Radiopharmaceutical
5. Insight into the Stability, Reactivity, Structural and Spectral Properties of the Anti, Syn-endo and Syn-exo Isomers of Bis(N-ethoxy-N-ethyl-dithiocarbamato)Nitrido Technetium-99m [99mTc-N(NOEt)2] Radiopharmaceutical

Mehdi Nabati

Volume 2, Issue 3. pp. 181-269 , Summer 2018, , Pages 223-238

http://dx.doi.org/10.22034/chemm.2018.62758

Abstract
  (Ethoxy(ethyl)amino)methanedithiol is used in nuclear medicines as a ligand for the preparation of diagnostic radiopharmaceuticals. Among the available radionuclide tracers, technetium-99m ...  Read More
Electrochemical and Simulation Analysis of Salen as a Corrosion Inhibitor
6. Electrochemical and Simulation Analysis of Salen as a Corrosion Inhibitor

Homa Shafiee; Fatemeh Mostaghni; Kolsoum Ejraei

Volume 2, Issue 2. pp. 83-180 , March and April 2018, , Pages 114-127

http://dx.doi.org/10.22034/chemm.2018.60128

Abstract
  The potentiodynamic polarization curves, quantum chemical calculation and molecular dynamics simulation methods are used to study the inhibition effects of Salen ligand regarding the ...  Read More