List of Articles Ab initio

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  1 - Computational study of energetic, stability, and nuclear magnetic resonance of BN nanotube as a nanosensor
  Elham Pournamdari
• Open Access Article
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  2 - Computational Design and Synthesis of Molecular Imprinted Polymers for solid-phase Extraction of Acyclovir
  gholamali haghdoost
  10.30495/jptc.2023.70690.1246
• Open Access Article
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  3 - Theoretical Study of Flavopiridol Binded to Transition Metals
  M. Monajjemi1 H. Passdar L. Saedi R. Ghiasi F. Mollaamin
• Open Access Article
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  4 - AB Initio Calculations and IR Studies of Tautometric forms of Uracil and Cytosine and comparing results in different temperatures (25˚C, 37˚C and 40˚C).
  M. Monajjemi R. Nikmaram F. Mollaamin Z. Azizi
• Open Access Article
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  5 - Theoretical Analysis on the Conformational Features of the HCO—Gly—L—Leu—NH2 Protected Dipeptide Motif: Ab initio and DFT Exploratory
  B. Chahkandi M. Chahkandi S. M. Sadati Amin M. Giahi
• Open Access Article
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  6 - Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)
  Elahe Rajaeian Avat (Arman) Taherpour
• Open Access Article
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  7 - Experimental and theoretical studies on green and efficient deoximation using H202 catalyzed by Montmorillonite-K10 supported MnC12
  M. Mahmoodi Hashemi A. Ezabadi Gh.R. Najafi F. Mollaamin M. Khaleghian R. Zhiani
• Open Access Article
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  8 - Response of semi-empirical and AB initio methods to angle strain and conjugation effects in (Z,Z,Z)-Cycloocta-1,3,5-triene
  Issa Yavari Hassan Kabiri-Fard
• Open Access Article
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  9 - Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
  M. Kia V. Pourghasem F. Niksolat
• Open Access Article
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  10 - AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule
  E. Pournamdari M. Monajjemi
• Open Access Article
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  11 - An Ab initio and chemical shielding tensors calculations for Nucleotide 5’-Monophosphates in the Gas phase
  M. Monajemi M.A Seyed Sajjadi R. Sayyadi G. Ghassemi
• Open Access Article
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  12 - Ab Initio Study of Conformational and Configurational Properties of 1, 3- Diazacyclohepta-1, 2-diene and 1, 3-Diazacycloocta-1, 2-diene
  Issa Yavari Vahideh Hadigheh-Rezvan Mohsen Dadgar
• Open Access Article
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  13 - Thermodynamics, Solvents effects and 1H ,13C NMR Shielding :Theoretical studies of Adamantane
  Z. Bayat M. Monajjemi
• Open Access Article
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  14 - An Ab Initio SCF-MO Study of Conformational Properties of (Z)- Cyclooctene
  Issa Yavari Hassan Kabiri-Fard
• Open Access Article
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  15 - Ab Initio Quantum Chemical Studies of 15N and 13C NMR Shielding Tensors in Serine and Complexes of Serine- nH2O: Investigation on Strength of the CαH…O Hydrogen bonding in the Amino Acid Residue.
  M. Monajjemi T. Karimkeshteh F. Mollaamin
• Open Access Article
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  16 - Experimental and theoretical studies on efficient regeneration of carbonyl compounds from oximes under green, mild and completely heterogeneous nanocatalysis
  Gh.R. Najafi M. Saffari M. Masteri-Farahani F. Mollaamin
• Open Access Article
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  17 - Investigation of Solvent Effect on CUA Codon Mutation: NMR Shielding Study
  S. Irani M. Monajjemi S.M Atyabi M. Sadegizadeh M. Heshmat T. Nejadsattari
• Open Access Article
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  18 - AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
  E. Poumamdari M. khaleghian
• Open Access Article
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  19 - Quantum Chemistry Study & Evaluation of Basis Set Effects on Prediction of Amino Acids Properties:
  M. Monajjemi M. Karimkhan M. R. Gholami A. Ziglari K. Zare S. Afsharnezhad
• Open Access Article
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  20 - Topological Relationship Between Wiener Index in contrast to the Energy and Electric Moments in TUVC6I2p, ill with Same Circumference and Various Lengths
  Esmat Mohammadinasab
• Open Access Article
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  21 - An ab initio study of metalated CMP,UMP& dTMP at HF level:Bond energies and isotropic NMR shielding of atoms
  M.A Seyed Sajjadi R. Sayadi G. Ghasem KH. Kalateh
• Open Access Article
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  22 - Investigation of Water Cluster ((H2O)n , n = 2-6) in Aspect of Structures, Energies and Thermodynamic Properties by Ab Initio methods
  S. Abedini Khorrami Sh. Moradi P. Aberomand Azar E. Pournamdari
• Open Access Article
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  23 - DFT Study of Phenanthrene adsorption on a BN Nano-Ring
  Mehrnoosh Khaleghian Fatemeh Azarakhshi Masoome Sheikhi