List of Articles Ab initio calculation

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  1 - Metallic and semi-conducting resistivity behaviour of La0.7Ca0.3−xKxMnO3 (x = 0.05, 0.1) manganites
  Dinesh Varshney Neha Dodiya
  10.1007/s40094-014-0159-z
• 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 - 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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  4 - 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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  5 - 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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  6 - 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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  7 - 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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  8 - 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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  9 - 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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  10 - conformational properties and the anomeric effect study of phosphinanes
  Javad Azizian Mahdieh Entezari Hossein Anaraki Ardakani Shahab Zomorodbakhsh
• Open Access Article
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  11 - Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
  Javad Azizian Hossein Anaraki Ardakani Shahab Zomorodbakhsh
• Open Access Article
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  12 - Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
  Javad Azizian Mahdieh Entezari Hossein Anaraki Ardakanib Shahab Zomorrodbakhsh
• Open Access Article
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  13 - Theoretical insights into the encapsulation of anticancer Oxaliplatin drug into single walled carbon nanotubes
  Mahyar Rezvani Iran Ahmadnezhad Masoud Darvish Ganji Maria Fotukian
  10.22034/jna.2016.03.001