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Prediction of the Structural and Spectral Properties and Reactivity of the Silicon Analogs of Cyclobutadiene C4-nSinH4 (n=0-4) by Density Functional Theory Computations
Prediction of the Structural and Spectral Properties and Reactivity of the Silicon Analogs of Cyclobutadiene C4-nSinH4 (n=0-4) by Density Functional Theory Computations

Mehdi Nabati

Volume 7, Issue 9 , September 2023, , Pages 676-687

https://doi.org/10.48309/chemm.2023.52049

Abstract
  In recent years, it has been noted that the silicon analogs compounds have more pharmaceutical applications due to their excellent lipophilicity properties. The present study evaluated ...  Read More
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