Volume 1, Issue 4

 

ارسال های اخیر

  • The Effect of Glutamine on Conductivity and Energetic Properties in Graphene: A DFT Studies 

    Ahmadi, Roya؛ Mirkamali, Elaheh Sadat (Iranian Chemical Science and Technologies Association, 2014-12-01)
    Using the Computational methods, the interaction effect  of Glutamine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interaction ...

  • Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug : A DFT Study 

    Ahmadi, Roya؛ Salmaniha, Mahnaz (Iranian Chemical Science and Technologies Association, 2014-12-01)
    In this research at the first fluoxetine drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such ...

  • The Effect of Si Substitution on Distribution of H2 on Coronene 

    Nikmaram, Farrokh Roya؛ Kalateh, Khadijeh؛ Kanganizadeh, Pegah (Iranian Chemical Science and Technologies Association, 2014-12-01)
    In this work, the radial distribution function (RDF) of H2 adsorption on coronene (C24) and its Si Substituted forms was investigated by Monte Carlo method. The effect of number and position of silicon ...

  • Microwave Assisted Synthesis of N-Benzylenaminones Catalyzed by Chloroacetic Acid 

    Shahvelayati, Ashraf S.؛ Vesalian, Jila (Iranian Chemical Science and Technologies Association, 2014-12-01)
    Benzylaminoalkenones and benzylaminoalkenoates 3 were synthesized from reaction of benzylamine with corresponding 1,3-diketones and 1,3-ketoesters in the presence of catalytic amount of chloroacetic acid under microwave ...