Volume 8 (2024)
Volume 7 (2023)
Volume 6 (2022)
Volume 5 (2021)
Volume 4 (2020)
Volume 3 (2019)
Volume 2 (2018)
Volume 1 (2017)
Keywords = Electronic properties
Number of Articles: 3
Investigation of Adsorption of the Nitrosamine Molecule as a Carcinogen Agent on the AlN Nanotubes: A DFT Study
Volume 4, Issue 2 , March and April 2020, , Pages 191-202
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
Volume 2, Issue 3 , July 2018, , Pages 247-259
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
Volume 1, Issue 1 , June 2017, , Pages 28-48