Volume 4 (2024)
Volume 3 (2023)
Volume 2 (2022)
Volume 1 (2021)
Keywords = DFT
Number of Articles: 3
Quantum Computing Analysis of Naphthalene Compound: Electronic Structure, Optical, and Thermochemical Approaches using DFT and HF
Articles in Press, Accepted Manuscript, Available Online from 19 March 2024
Abstract
The novelty of the work lies in the application of quantum computing analysis, specifically employing density functional theory (DFT) and Hartree-Fock (HF) techniques with various basis ... Read More
Copper Based N,N-Dimethyl-N-(1-Pyridinylmethylidene) Propane-1,3-Diamine Compound: Synthesis, Characterization, and Its Application toward Biocidal Activity
Volume 3, Issue 2 , June 2023, , Pages 73-85
Abstract
The N3 tridentate ligand N,N-dimethyl-N-(1-pyridinylmethylidene) propane-1,3- diamine (DPMPD) and its copper complex (CDPMPD) were synthesized of which metal complex is found ... Read More
A comparison between density functional theory calculations and the additive schemes of polarizabilities of the Li-F-decorated BN cages
Volume 1, Issue 3 , July 2021, , Pages 125-133