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: 6
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