Volume 7 (2024)
Volume 6 (2023)
Volume 5 (2022)
Volume 4 (2021)
Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Keywords = DFT
Number of Articles: 8
Adsorption of Transition Metal Cations (Cr2+, Mn2+, Fe2+, Cu+, Ag+ and Au+) on Boron Nitride Nanotube: Structural Analysis and Electronic Properties
Articles in Press, Accepted Manuscript, Available Online from 18 February 2024
Abstract
This work uses the density functional theory (DFT) method to investigate the adsorption of transition metal cations (Cr2+, Mn2+, Fe2+, Cu+, Ag+, and Au+) on a single-walled boron nitride ... Read More
A Novel Approach in the Synthesis of Indoloquinoline Alkaloid Analogues: Spectroscopic and DFT Exploration, Molecular Docking of COVID-19 and ADMET Properties
Articles in Press, Accepted Manuscript, Available Online from 29 March 2024
Abstract
A succinct total synthesis of an indoloquinoline alkaloid was achieved through a one-pot, two-step process involving a cascade of sodium hydride and aniline, followed by a base-mediated ... Read More
Corrosion Inhibition of Iron Using Silicate Base Molecules: A Computational Study
Volume 6, Issue 4 , October 2023, , Pages 334-341
Abstract
The compounds in this research work were studied theoretically using computational methods to analyze the inhibition of the following compounds of silicate-based obtained from Tapinanthus ... Read More
A DFT and Molecular Dynamic (MD) Simulation on the Adsorption of Vidarabine as a Potential Inhibitor on the Al Metal surface
Volume 6, Issue 4 , October 2023, , Pages 380-390
Abstract
In this study, DFT and molecular dynamic (MD) modeling were used to conduct a theoretical investigation of the potential inhibition of corrosion on Al by vidarabine. The local, global, ... Read More![Exploration of Anticancer Potential of Novel Pyrrolo[2,3-b]pyridine Derivatives Targeting V600E-BRAF Kinase: Molecular Docking, Pharmacokinetic and DFT Studies](data/ajcsa/coversheet/971662744258.jpg)
Exploration of Anticancer Potential of Novel Pyrrolo[2,3-b]pyridine Derivatives Targeting V600E-BRAF Kinase: Molecular Docking, Pharmacokinetic and DFT Studies
Volume 5, Issue 4 , October 2022, , Pages 271-286
Abstract
V600E-BRAF mutation has been detected in several malignant tumours. Developing potent V600E-BRAF inhibitors is considered an essential step in curing diverse cancer types. In this work, ... Read More
Molecular Structure, FT-IR Spectra, MEP and HOMO-LUMO Investigation of 2-(4-Fluorophenyl)-5-phenyl-1, 3,4-oxadiazole Using DFT Theory Calculations
Volume 4, Issue 3 , May and June 2021, , Pages 220-230
Abstract
In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is reported. The 6-311++G (d,p) basis set was used to optimize the molecular structure of ... Read More
Nalidixic Acid Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): DFT Studies
Volume 3, Special Issue , September 2020, , Pages 740-749
Abstract
In this research study, the detection and removal of nalidixic acid by boron nitride nanocluster (B12N12) were investigated using the DFT, infra-red (IR), natural bond orbital (NBO) ... Read More
DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone
Volume 1, Issue 2 , November 2018, , Pages 117-126