Scopus (CiteScore 2022 =3.0, Q3) , 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
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

https://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
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

https://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