Keywords = DFT
Computational study of Capturing CO2 and SO2 gases using imidazolium-based ionic liquids

Articles in Press, Accepted Manuscript, Available Online from 01 June 2024


Mequanintie Gebeyehu Awoke

Quinazoline-Glycine Manganese(II) Nano-Complex for Arsenic Sensing via QCM: Synthesis, Characterization, DFT Studies, Biological Evaluation and Environmental Application

Articles in Press, Accepted Manuscript, Available Online from 01 July 2024


M. S. A. Mansour; Abeer T. Abd- Elkarim; Walaa H. Mahmoud; Ahmed A. El-Sherif

Solvatochromic A-D-A bithiophene derivative, steady state and time resolved studies and DFT calculations.

Volume 67, Issue 7, July 2024, Pages 171-182


Ahmed Soliman; Mohamed Ismail; Badr Awad Elsayed; Ahmed Mora; Ayman A Abdel-Shafi

Synthesis, DFT Calculations and Spectral Characterization of Novel pyrimidine and pyrazoline Derivatives

Volume 66, Issue 11, November 2023, Pages 611-619


samia M. Al-Montaser; Abeer M. El-Naggar; nour el-din ahmed; Ali Khalil; Eslam M. Abbas

Experimental and Theoretical Evaluations: Green Synthesis of New Organic Compound bis ethanethioyl oxalamide as Corrosion Inhibitor for Copper in 3.5% NaCl

Volume 66, Issue 3, March 2023, Pages 189-196


Hoda Hussien; Seham Shahen; Amal M. Abdel-karim; Ibrahim Mohamed Ghayad; Omnia A. A. El-Shamy; Nashwa Mostfa; nour el-din ahmed

Synthesis, Corrosion inhibition study and DFT calculation of two New Azo Compounds

Volume 65, Issue 12, December 2022, Pages 481-492


Hawraa K Deaf; Ekhlas Q Jasim; H. Al-Asadi Rafid; K M Mohammed

Effect of metal ad-atoms on the structural, electrical, and optical properties of boron-nitride nanostructures towards optoelectronics: a DFT based study

Volume 65, Issue 131, December 2022, Pages 745-752


Qasim Shakir Kadhim; Rabab Saadoon Abdoon; Halla T. Mohammed; Ahmed S. Abbas; Mohammed A. Al-Seady; Gergely Nagy; Hayder M. Abduljalil; Noor Al-Huda Saleh; Mousumi Upadhyay Kahaly

Experimental and theoretical insights into synthesized Gemini corrosion inhibitor for X65-steel in 1M HCl

Volume 65, Issue 132, December 2022, Pages 845-867


Ahmed Nasser Abdu; nasser mohamed elbasiony; M. A. Migahed; hassan abd elbary; tarek Abdallah mohamed

Synthesis of new imidazole derivatives dyes and application in dye sensitized solar cells supported by DFT

Volume 65, Issue 9, September 2022, Pages 211-217


Saifaldeen Fahim Abdulhussein; Saifaldeen Muwafag Abdalhadi; Haitham Dalol Hanoon

DFT for SnO2 Doped nanomaterial for Solar Fuel Application

Volume 65, Issue 9, September 2022, Pages 571-576


Fatma Zakaria; Mohamed Amin; Mohamed Ahmed; Maryam Elmahgary

Molecular Docking and DFT Study of Synthesized Oxazine Derivatives

Volume 65, Issue 7, July 2022, Pages 231-240


Dhafer S. Zinad; Ahmed Mahal; Ghazwan Ali Salman; Omar Adil Shareef; Mohammad Rizki Fadhil Pratama

The Detection of NH3, H2S and HBr Gases by Carboxymethyl Cellulose Sodium / ZnO Nanocomposites: A Theoretical Study

Volume 65, Issue 7, July 2022, Pages 281-292


Rania Badry; Nadra Nada; Mahmoud M. El-Nahass; Hanan Elhaes; Medhat A. Ibrahim

Theoretical study of isomerization and polymerization in polyethylene terephthalate

Volume 65, Issue 7, July 2022, Pages 353-362


Walid M.I. Hassan; Lobna A. Heikal; Ahmed S. Abou-Elyazed; Hamdy F. M. Mohamed; Medhat A. Ibrahim; Asmaa S. Hamouda

Synthesis, Equilibria, Dft and Biological Investigation of Homopiperazine Complex with Diphenyltin(IV)

Volume 65, Issue 7, July 2022, Pages 687-699


Amira Abdel Wahab; Mohamed Shoukry; Mohamed Refaat Shehata; Perihan Khalf-Alla

Investigation Ability of Single Walled Carbon Nanotubes to Detection Toxic Gases Utilizing DFT Calculations

Volume 65, Issue 6, June 2022, Pages 89-98


Rajaa K. Mohammad; Shaymaa Hussein Nowfal; Mohammed A. Al-Seady; Hayder M. Abduljalild