The interaction of 5-Flucytosine drug with pristine and (n=1,2,3)H+ ions functionalized B12N12 nanocage: A DFT, TD-DFT, NLO and AIM study

Volume 17, Fall 2020 & Winter 2021, November 2021, Pages 108-122

10.30495/jptc.2021.20866

Mahdi Rezaei Sameti; Samira Dosti Tapgombadi

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The NBO, AIM, MEP, thermodynamic and quantum parameters investigations of Pyrrole 2-carboxylic acid molecule adsorption on the pristine and Ni doped B12N12 nano cage

Volume 16, Issue 1 (Spring and Summer 2019) 1 and 2, July 2019, Pages 15-28

Mahdi Rezaei Sameti; Zamanian F.

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A computational study of Nitramide adsorption on the surface of pristine and Ni functionalized (4,4) armchair Gallium nitride nanotubes

Volume 14, Issue 3, October 2017, Pages 211-228

Mahdi Rezaei Sameti

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Interaction of SO2 gas with the pristine and B&O atoms doped AlNNTs: A DFT study

Volume 14, Issue 1, April 2017, Pages 63-80

Mahdi Rezaei Sameti

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The effects of Na & Mg adsorption on the electrical properties of SiCNTs: A DFT study

Volume 13, Issue 3, November 2016, Pages 259-270

Mahdi Rezaei Sameti; M. Rakhshi

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