List of Articles DFT

• Open Access Article
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  1 - Encapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations
  Masoud Darvish Ganji Fahimeh Bonyasi Sepideh Tanreh Mahyar Rezvani Malak Hekmati
  10.22034/jna.2017.02.009
• Open Access Article
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  2 - Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2017.543754.1035
• Open Access Article
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  3 - MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory
  Alireza Rastkar Ebrahimzadeh Sima Rastegar Jaber Jahanbin Sardroodi
  10.22034/jna.2021.1913858.1237
• Open Access Article
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  4 - Adsorption of ozone molecules on AlP-codoped stanene nanosheet: A density functional theory study
  Amirali Abbasi
  10.22034/jna.2019.579776.1121
• Open Access Article
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  5 - Adenine molecule interacting with golden nanocluster: A dispersion corrected DFT study
  Ghazaleh Hashemkhani Malak Hekmati Masoud Darvish Ganji
  10.22034/jna.2019.1871649.1151
• Open Access Article
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  6 - Effect of Li doping on the structural, electronic and magnetic properties of Mn(N, As)
  Monir Kamalian Abdus Salam Sepahi Zeinab Moradi
  10.22034/jna.2020.1912784.1235
• Open Access Article
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  7 - DFT comparison of structural and electronic properties of (5, 0) zig-zag GaAs nanotube and (5, 0) zig-zag GaSb nanotube
  Monir Kamalian
  10.22034/jna.2020.1905960.1222
• Open Access Article
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  8 - DFT comparison of structural and electronic properties of (5, 0) zig-zag GaAs nanotube and (5, 0) zig-zag GaSb nanotube
  Monir Kamalian
  10.22034/jna.2021.681543
• Open Access Article
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  9 - Adsorption Behavior of the Primary, Secondary and Tertiary Alkyl, Allyl and Aryl Alcohols Over Nanoscale (1 0 0) Surface of γ-Alumina
  Mehdi Zamani Hossein A. Dabbagh
  10.22034/jna.2014.01.004
• Open Access Article
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  10 - Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2018.541848
• Open Access Article
  • Abstract Page
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  11 - Adenine molecule interacting with golden nanocluster: A dispersion corrected DFT study
  Ghazaleh Hashemkhani Malak Hekmati Masoud Darvish Ganji
  10.22034/jna.2020.675052
• Open Access Article
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  12 - Hydrogen storage capacity of Si-decorated B80 nanocage: firstprinciples DFT calculation and MD simulation
  Masoud Darvish Ganji Nasim Ahmadian
  10.22034/jna.2016.02.005
• Open Access Article
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  13 - Adsorption of ozone molecules on AlP-codoped stanene nanosheet: A density functional theory study
  Amirali Abbasi
  10.22034/jna.2019.664505
• Open Access Article
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  14 - Tailoring the Energy Band Gap of Transition Metal Doped TiO2 Thin Film
  M. Khalid Alamgir M. Zaka Ansar M. Shoaib G. Murtaza Javaid Ahsan Bhatti Usman Asghar
  10.22034/jna.2014.03.004
• Open Access Article
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  15 - Fluorouracil functionalized Pt-doped carbon nanotube as drug delivery nanocarrier for anticarcinogenic drug: a B3LYP-D3 study
  Zahra Khalili Masoud Darvish Ganji Maryam Mehdizadeh
  10.22034/jna.2018.543692
• Open Access Article
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  16 - Ab initio (first principle) material modeling study on Lio adsorbed by palladium-cobalt (PdCo) nanoparticles
  Mikail Aslan
  10.22034/jna.2019.669850
• Open Access Article
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  17 - MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory
  Sima Rastegar Alireza Rastkar Ebrahimzadeh Jaber Jahanbin Sardroodi
  10.22034/jna.2021.690105
• Open Access Article
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  18 - Effect of Li doping on the structural, electronic, and magnetic properties of Mn(N, As)
  Monir Kamalian Abdus Salam Sepahi Zeinab Moradi
  10.22034/jna.2021.690108