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Investigation of Adsorption of the Nitrosamine Molecule as a Carcinogen Agent on the AlN Nanotubes: A DFT Study
Investigation of Adsorption of the Nitrosamine Molecule as a Carcinogen Agent on the AlN Nanotubes: A DFT Study

Batoul Makiabadi; Mohammad Zakarianezhad

Volume 4, Issue 2 , March and April 2020, , Pages 191-202

https://doi.org/10.33945/SAMI/CHEMM.2020.2.9

Abstract
  In this study, chemical reactivity of (4,0) and (5,0) AlN nanotubes by interaction with nitrosamine molecule as a carcinogen agent was investigated using the B3LYP/6-311++G (d) level ...  Read More
New Organic Compounds Based on Biphenyl for Photovoltaic Devices: DFT Theoretical Investigation
New Organic Compounds Based on Biphenyl for Photovoltaic Devices: DFT Theoretical Investigation

Wafae Saidi; Tayeb Abram; Lahcen Bejjit; Mohammed Bouachrine

Volume 2, Issue 3 , July 2018, , Pages 247-259

https://doi.org/10.22034/chemm.2018.63678

Abstract
  Because of the specific characteristics of the π -conjugated molecules, they have become the most promising materials for the solar cell devices. To better grasp and anticipate of ...  Read More
Molecular Structure, NMR, FMO, MEP and NBO Analysis of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations
Molecular Structure, NMR, FMO, MEP and NBO Analysis of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations

Ali Ramazani; Masoome Sheikhi; Hooriye Yahyaei

Volume 1, Issue 1 , June 2017, , Pages 28-48

https://doi.org/10.22631/chemm.2017.95510.1006

Abstract
  In the present work, for the first time the quantum calculations of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate are evaluated using the HF and B3LYP methods ...  Read More