Web of Science (Emerging Sources Citation Index)
1. NBO and QTAIM investigations of the conformers of 1,4-dioxane-2,3-bis(pyridin-1-ium) and 1,4-dioxane-2,5-bis(pyridin-1-ium) molecules

Elahe Faramarzi; Reza Ghiasi; Masumeh Abdoli- Senejani

Volume 2, Issue 2 , February 2020, , Pages 187-195

http://dx.doi.org/10.33945/SAMI/ECC.2020.2.4

Abstract
  This research aimed at exploring the stabilities of conformers of 1,4-dioxane-2,3-bis(pyridin-1-ium) and 1,4-dioxane-2,5-bis(pyridin-1-ium) molecules at the B3LYP/6-311+G(d,p) theory level. To this goal, estimations of the total energies and dipole moments of the axial and equatorial conformations were ...  Read More

NBO and QTAIM investigations of the conformers of 1,4-dioxane-2,3-bis(pyridin-1-ium) and 1,4-dioxane-2,5-bis(pyridin-1-ium) molecules


2. A computational investigation on the stability and properties of the various isomers of [B7]- anion

Karim Hajhoseinzadeh; Reza Ghiasi; Azam Marjani

Volume 2, Issue 1 , January 2020, , Pages 78-86

http://dx.doi.org/10.33945/SAMI/ECC.2020.1.8

Abstract
  In the present study, the stability of seven and six-membered isomers of B7- anion were considered in the triplet and singlet states at the M062X/6-311+G(d,p) level of the theory. The frontier orbital energy and HOMO-LUMO gaps of these isomers were calculated. A vibrational analysis performed at each ...  Read More

A computational investigation on the stability and properties of the various isomers of [B7]- anion


3. Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes

Maryam Rahimi; Saeed Jamehbozorgi; Henry Chermette; Reza Ghiasi; Mahboubeh Poor Kalhor

Volume 1, Issue 5 , September and October 2019, , Pages 411-418

http://dx.doi.org/10.33945/SAMI/ECC.2019.5.1

Abstract
  In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest ...  Read More

Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes