List of Articles Density Functional Theory (DFT

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  1 - Theoretical Investigation of Hyper-coordinate Planar Si Clusters in [SiMnHn]q (M = Cu, Ni and n = 4, 5, 6)
  Maryam Ahangari-Givi Jamshid Najafpour Khadijeh Kalateh
• Open Access Article
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  2 - Natural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3
  R. Ghiasi E. Ebrahimi Mokaram
• Open Access Article
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  3 - The Stability and Properties of Mn+@ C26-2nBnNn(M= alkaline and earth alkaline metals; n=0, 3) Complexes for Synthesis Application
  Reza Ghiasi Hadi Bharifar Simzar Hosseinzade Mohammad Ail Zarinfard Amir Hossein Hakimyoun
• Open Access Article
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  4 - QSAR Study of New Biphenylic Derivatives as CB2 Receptor Ligands by Quantum Chemical Descriptors
  Nosrat Madadi Mahani Alireza Mohadesi zarandi Najmeh Mohammadi
• Open Access Article
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  5 - Theoretical and experimental tautomerism study of para-Trifluorobenzoylacetone halogen derivatives using DFT and vibrational spectroscopy
  Vahidreza Darugar Mohammad Vakili Sayyed Faramarz Tayyari
• Open Access Article
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  6 - Molecular Docking and DFT Study On the Interaction Between Quercetin on surface B12N12 Fullerene
  Mohammad Taghi Baei
• Open Access Article
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  7 - The use of DFT computational method to study the effect of physical factors on the pH range of color change of Azo indicator: Methyl red and Methyl Orange
  ahdieh Sadeghpour Farzaneh Zanjanchi
• Open Access Article
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  8 - Investigating the adsorption and antioxidant properties of Gallic acid on surface the B12N12 fullerene using quantum mechanical DFT and Molecular Docking
  Mohammad Taghi Baei khadijeh tavakoli hafshejani
• Open Access Article
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  9 - Theoretical study of the para chlorophenol adsorption on phosphorus-doped polypyrrole with DFT
  Mozafar Rezaee Shahrbanoo Rahman setayesh
• Open Access Article
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  10 - DFT studies of the hydroquinone adsorption on polypyrrole
  Mozafar Rezaee Shahrbanoo Rahman setayesh
• Open Access Article
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  11 - Ab initio Calculation for Photocurrent in Silicon p-n Junction: the First-Order Perturbation Theory
  Majid Ghandchi Hossein Fazlalipour
• Open Access Article
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  12 - 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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  13 - 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
• Open Access Article
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  14 - DFT/NBO Analysis of Interaction between 4-hydroxycoumarin and Single Walled Carbon Nanotubes in Pistachio
  Azar Bagheri
  10.22034/jon.2020.1895785.1083