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Volume 5 (2022)
Volume 4 (2021)
Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)

Author = Mahdi Rezaei Sameti

Number of Articles: 2
The drug delivery appraisal of Cu and Ni decorated B12N12 nanocage for an 8-hydroxyquinoline drug: A DFT and TD-DFT computational study
The drug delivery appraisal of Cu and Ni decorated B12N12 nanocage for an 8-hydroxyquinoline drug: A DFT and TD-DFT computational study

Hourinaz Darougari; Mahdi Rezaei-Sameti

Volume 5, Issue 3 , September 2022, , Pages 196-210

https://doi.org/10.26655/AJNANOMAT.2022.3.3

Abstract
  In the current work, the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at ωB97XD/Lanl2DZ level of theory was accomplished to study the ...  Read More
A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube
A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube

Mahdi Rezaei Sameti

Volume 2, Issue 4 , October 2019, , Pages 399-412

https://doi.org/10.26655/AJNANOMAT.2019.4.3

Abstract
  In this research, the interaction of the acrolein (Acr) molecule with the pristine and Ga‒doped boron phosphide nanotube (BPNTs) was investigated using the density functional theory ...  Read More