Web of Science (Emerging Sources Citation Index), ISC
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
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) ...  Read More
A computational investigation on the stability and properties of the various isomers of [B7]- anion
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 ...  Read More
Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes
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 ...  Read More