List of Articles

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  1 - Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine
  Mohammad Mahdi Akbarzadeh Khirollah Mehrani Shahriar Ghammamy Vahideh Hadigheh Rezvan
• Open Access Article
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  2 - Density functional theory study of the structural properties of cis-trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP)
  Mehdi Nabati
• Open Access Article
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  3 - DFT Study of Phenanthrene adsorption on a BN Nano-Ring
  Mehrnoosh Khaleghian Fatemeh Azarakhshi Masoome Sheikhi
• Open Access Article
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  4 - Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study
  Masoome Sheikhi Ebrahim Balali Hadi Lari
• Open Access Article
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  5 - A computational study of lipophilicity of E-2-arylmethylen-1-tetralones and their heteroanalogues using QSAR and DFT Based Molecular surface Electrostatic Potential
  Sharieh Hosseini Mohammad Reza Gholami Mohammad Haghgu
• Open Access Article
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  6 - Electronic effects at 2 and 7 α–position of divalent unsaturated seven membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb)
  Eynallah Abolfathi
• Open Access Article
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  7 - The Effect of Aluminum, Gallium, Indium- Doping on the Zigzag (5, 0) Boron-Nitride Nanotubes: DFT, NMR, Vibrational, Thermodynamic Parameters and Electrostatic Potential Map with Electrophilicity Studies
  Reza Soleymani
• Open Access Article
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  8 - Investigation of Variations of Isotropic g- and A- Values with Orientation of Trapped O2−, N2− and Cl2− Radicals in KCl and NaCl Crystals
  Fatih Ucun Serkan Kaya
• Open Access Article
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  9 - Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives
  H. Hosseini F. Shafiei