Volume 5 (2022)
Volume 4 (2021)
Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Keywords = DFT
Number of Articles: 3
Computational approach of palladium (II) complex ions with binuclear diamine ligands thermo-physical, chemical, and biological properties: a dft study
Volume 3, Issue 1 , January 2020, , Pages 67-81
Abstract
Incomputational chemistry through various basis sets, it is possible to design new molecules and discuss their use through their physical, chemical, biochemical studies. Chemical activity, ... Read More
A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube
Volume 2, Issue 4 , October 2019, , Pages 399-412
Abstract
In this research, the interaction of the acrolein (Acr) molecule with the pristine and Ga‒doped boron phosphide nanotube (BPNTs) was investigated using the density functional theory ... Read More
A computational study of thermophysical, HOMO, LUMO, vibrational spectrum and UV-visible spectrum of cannabicyclol (CBL), and cannabigerol (CBG) using DFT
Volume 2, Issue 4 , October 2019, , Pages 439-447