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Investigation of Adsorption Properties of Al12N12, SiAl11N12, and GaAl11N12 Nanoclusters for Sarin Detection: A Comparative DFT Study
Investigation of Adsorption Properties of Al12N12, SiAl11N12, and GaAl11N12 Nanoclusters for Sarin Detection: A Comparative DFT Study

Mahdi Mohammad Alizadeh; Farshid Salimi; Gholamreza Ebrahimzadeh-Rajaei

Volume 7, Issue 3 , March 2023, , Pages 248-256

https://doi.org/10.22034/chemm.2023.370868.1628

Abstract
  In this study, the capability to adsorb and detect of pure and doped Al12N12 nanoclusters were utilized to detect sarin nerve agents using the density functional theory (DFT) calculation. ...  Read More
Sensing of Lomustine Drug by Pure and Doped C48 Nanoclusters: DFT Calculations
Sensing of Lomustine Drug by Pure and Doped C48 Nanoclusters: DFT Calculations

Elnaz Golipour-Chobar; Farshid Salimi; Gholamreza Ebrahimzadeh-Rajaei

Volume 6, Issue 10 , October 2022, , Pages 790-800

https://doi.org/10.22034/chemm.2022.344895.1555

Abstract
  Interaction of lomustine with pure C48 and Al-, Si-, Ge-, and Ga-doped C47 nanoclusters was reviewed. The calculation was done using density functional theory (DFT) with the GAMESS ...  Read More