Hossein Farrokhpour

Summary

Publications

  1. doi request reprint Photoelectron spectra of some important biological molecules: symmetry-adapted-cluster configuration interaction study
    Hossein Farrokhpour
    Chemistry Department, Isfahan University of Technology, Isfahan, 84156 83111, Iran
    J Phys Chem B 117:6027-41. 2013
  2. doi request reprint Acidity constants of some sulfur oxoacids in aqueous solution using CCSD and MP2 methods
    Mostafa Abedi
    Department of Chemistry, Isfahan University of Technology, Isfahan 84156 83111, Iran
    Dalton Trans 42:5566-72. 2013
  3. doi request reprint Intermolecular potential energy surface for CS2 dimer
    Hossein Farrokhpour
    Department of Chemistry, Isfahan University of Technology, Isfahan, Iran
    J Comput Chem 32:797-809. 2011
  4. doi request reprint Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration interaction methodology
    Hossein Farrokhpour
    Chemistry Department, Isfahan University of Technology, Isfahan, Iran
    J Comput Chem 32:2479-91. 2011

Collaborators

  • Mostafa Abedi

Detail Information

Publications4

  1. doi request reprint Photoelectron spectra of some important biological molecules: symmetry-adapted-cluster configuration interaction study
    Hossein Farrokhpour
    Chemistry Department, Isfahan University of Technology, Isfahan, 84156 83111, Iran
    J Phys Chem B 117:6027-41. 2013
    ..A linear correlation was found between the first ionization energy and the Hückel k-index...
  2. doi request reprint Acidity constants of some sulfur oxoacids in aqueous solution using CCSD and MP2 methods
    Mostafa Abedi
    Department of Chemistry, Isfahan University of Technology, Isfahan 84156 83111, Iran
    Dalton Trans 42:5566-72. 2013
    ..Phys. Chem. A, 2009, 113, 5105-5111) to improve the accuracy of results. Also, the calculated results showed the effect of the intramolecular hydrogen bonding on the acidity strength...
  3. doi request reprint Intermolecular potential energy surface for CS2 dimer
    Hossein Farrokhpour
    Department of Chemistry, Isfahan University of Technology, Isfahan, Iran
    J Comput Chem 32:797-809. 2011
    ..980 kcal mol(-1) at the MP2 level of theory. Finally, the calculated second virial coefficients were compared with experimental values to test the quality of the presented potential energy surface...
  4. doi request reprint Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration interaction methodology
    Hossein Farrokhpour
    Chemistry Department, Isfahan University of Technology, Isfahan, Iran
    J Comput Chem 32:2479-91. 2011
    ..Natural bonding orbital (NBO) calculations were employed for better spectral band assignment. The calculated ionization energies and intensities reasonably produced the experimental photoelectron spectra...