Volume 11 (2024)
Volume 10 (2023)
Volume 9 (2022)
Volume 8 (2021)
Volume 7 (2020)
Volume 6 (2019)
Volume 5 (2018)
Volume 4 (2017)
Volume 3 (2016)
Volume 2 (2015)
Volume 1 (2014)
Multiple heteroatom additions effect on the empirical rule for organic corrosion inhibitors with nitrogen, oxygen, and sulfur atoms, a DFT approach.
Articles in Press, Accepted Manuscript, Available Online from 12 June 2023
Molecular docking studies on some derivatives of zanthone as potential anticancer agents
Volume 11, Issue 4, March 2024, Pages 337-349
Fullerene (C20) as a Nanocarrier for the Drug delivery of Dacarbazine: DFT Studies
Volume 11, Issue 4, March 2024, Pages 414-423
DFT Studies on 10 Chromenes Derivatives Performance as Sensing Materials for Electrochemical Detection of Lithium (I)
Volume 11, Issue 3, February 2024, Pages 204-215
Desipramine Interaction with Fullerene (C20): DFT Studies
Volume 11, Issue 3, February 2024, Pages 216-225
Fullerene (C24) as a Potential Sensor for the Detection of Acrylamide: A DFT Study
Volume 11, Issue 2, January 2024, Pages 82-89
A quantum assessment of the interaction between Si12C12, BSi11C12, BSi12C11, NSi11C12 and NSi12C11 nanocages with Glycine amino acid: A DFT, TD-DFT and AIM study
Volume 11, Issue 1, December 2023, Pages 15-33
Study the efficiency of three organic pigments based on tri-azine with applicability in solar cells in order to achieve clean and renewable solar energy
Volume 10, Issue 4, December 2023, Pages 268-287
Carbon Nanocone as a Potential Adsorbent and Sensor for the Removal and Detection of Ciprofloxacin: DFT Studies
Volume 10, Issue 4, December 2023, Pages 288-298
Drug Properties, Chemical Reactivity and Docking Binding Energy of Cinnamon with Estrogen, Testosterone, Progesterone as Potential Drug: Theoretical Investigation
Volume 10, Issue 1, January 2023, Pages 17-26
2D-QSAR, 3D-QSAR, molecular docking, and molecular dynamics simulations in the probe of novel type I diabetes treatment
Volume 9, Issue 4, August 2022, Pages 351-382
Investigating the performance of a recently synthesized covalent organic framework as an adsorbent for methylene blue: A DFT Study
Volume 9, Issue 4, August 2022, Pages 383-392
A DFT Investigation on Fullerene (C20) Interaction with Nalidixic Acid
Volume 9, Issue 4, August 2022, Pages 393-404
Molecular Docking of Pyrazole Inhibitors Against Integrase Receptor: A Computational Quantum Approach
Volume 9, Issue 3, May 2022, Pages 191-200
Investigation of the conversion process of verdoheme Hydroxyl Iron (II) to biliverdin Iron (II): Theoretical study
Volume 9, Issue 2, March 2022, Pages 84-101
Design and TDDFT study of the novel structures similar to BODIPY with prominent fluorescence properties
Volume 9, Issue 1, February 2022, Pages 36-52
A density functional theory study on nanostructures including sumanene, corannulene and nanosheet as the anodes in Be−ion Batteries
Volume 8, Issue 4, October 2021, Pages 425-441
Adsorption of procarbazine anti-cancer Drug on the Surface of graphene: A DFT Study
Volume 8, Issue 4, October 2021, Pages 485-497