Volume 6 (2024)
Volume 5 (2023)
Volume 4 (2022)
Volume 3 (2021)
Volume 2 (2020)
Volume 1 (2019)
Keywords = DFT
Number of Articles: 5
DFT and monte carlo simulation for the prediction of corrosion inhibitive efficacy of selected thiosemicarbazide derivatives on Al (111) and Cu (111) surfaces in acidic media
Volume 6, Issue 1 , January 2024, , Pages 81-94
Abstract
The manufacturing industries are very concerned about corrosion. To cut expenses and preserve lives, corrosion control is still crucial. Using the density functional theory (DFT) method ... Read More
A Quantum, NBO, RDG study the interaction of cadmium ion with the pristine, C, P and C&P doped (4,4) armchair boron nitride nanotube (BNNTs)
Volume 4, Issue 4 , October 2022, , Pages 327-335
Abstract
In this paper, by using of density function theory (DFT), we have investigated the interaction and adsorption of Cd+2 ion on the interior and exterior surface of pristine, C, P and ... Read More
Computational approach of palladium (II) complex ions with binuclear diamine ligands thermo-physical, chemical, and biological properties: a dft study
Volume 2, 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 1, 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 1, Issue 4 , October 2019, , Pages 439-447