List of Articles DFT

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  1 - Theoretical study of the para chlorophenol adsorption on phosphorus-doped polypyrrole with DFT
  Mozafar Rezaee Shahrbanoo Rahman setayesh
  20.1001.1.27834107.2022.12.1.1.7
• Open Access Article
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  2 - Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
  Shahriar Ghammamy Farzaneh Shomoossi Amir Lashgari
• Open Access Article
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  3 - DFT study of Molecular structure, and optical properties of charge transfer complexes derived from Tetrathiafulualene and Tetracyanoquinodimethane derivatives
  Vahideh Hadigheh-Rezvan
  20.1001.1.27834107.2021.11.1.2.1
• Open Access Article
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  4 - The electrical and structural study of interaction HCN gas with SiCNTs: A DFT approach
  M. Rezaei Sameti S Taghizadeh Najaf Abad E Shiravand K Abdoli
  20.1001.1.27834107.2019.9.4.4.5
• Open Access Article
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  5 - Quantum hard spheres in a slit pore
  Abbas Helmi
  20.1001.1.27834107.2020.10.1.5.7
• Open Access Article
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  6 - Experimental and theoretical characterization of a new Schiff-base ligand
  S. Ali Beyramabadi Ali Morsali Malihe Javan Khoshkholgh Abbas Ali Esmaeili
• Open Access Article
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  7 - Density Functional Theory (DFT), Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
  Shahriar Ghammamy Farzaneh Shomoossi Amir Lashgari
• Open Access Article
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  8 - A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters
  Mahmood Reza Dehghan Sara Ahmadi
  20.1001.1.27834107.2021.11.2.4.5
• Open Access Article
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  9 - Theoretical investigation of 4-(2,3-dihydro[3,4-6][1,4][dioxin-5-yl) aniline copolymer
  Forough Kalantari Fotooh Mohammad Reza Nateghi Mohsen Mohammadi
  20.1001.1.27834107.2020.10.2.3.7
• Open Access Article
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  10 - First-principles study of the adsorption behavior of Octyl-β-D-xyloside surfactant on pristine Al12N12 and B12N12 nanocages
  Hosein Khalafi Sara Ahmadi
  20.1001.1.27834107.2021.11.3.2.5
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  11 - Investigating the magnetic configuration of (LaMnO3)1/(SrTiO3)4, (LaMnO3)2/(SrTiO3)4, (LaMnO3)3/(SrTiO3)4 Superlattices using the Stoner-Wolfarth model
  Fatemeh Pirvand boori Azadeh Aezami
  20.1001.1.27834107.2022.12.3.6.6
• Open Access Article
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  12 - DFT studies of the hydroquinone adsorption on polypyrrole
  Mozafar Rezaee Shahrbanoo Rahman setayesh
  20.1001.1.27834107.2021.11.4.3.8