Volume 5 (2023)
Volume 4 (2022)
Volume 3 (2021)
Volume 2 (2020)
Volume 1 (2019)
Keywords = quantum theory of atoms in molecules (QTAIM)
Number of Articles: 2
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
Volume 2, Issue 2 , February 2020, , Pages 187-195
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 MoreA computational investigation on the stability and properties of the various isomers of [B7]- anion
Volume 2, Issue 1 , January 2020, , Pages 78-86