Keywords = DFT
| Number of Articles: 60 | ||||
| 1 | Solvatochromic A-D-A bithiophene derivative, steady state and time resolved studies and DFT calculations. | |||
| Articles in Press, Accepted Manuscript , Available Online from 08 January 2024 | ||||
| Ayman A Abdel-Shafi; Ahmed Soliman; Mohamed Ismail; Ahmed Mora; Badr Awad Elsayed | ||||
| 2 | Development of New Mixed Cu(II) Chelate Based on 2-Benzimidazolylguanidine and Phenanthroline Ligands: Structural Elucidation, Biological Evaluation, DFT and Docking Approaches | |||
| Volume 9, Issue 2, June 2024, Page 174-185 | ||||
| Ahmed M. Abu-Dief; Tarek El-dabea; Rafat M. El-Khatib; Aly Abdou; Mahmoud Abd El Aleem Ali Ali El- Remailya | ||||
| 3 | TRANSITION METAL COMPLEXES INCORPORATING SYMMETRIC tetra dentate Schiff base ligand: Synthesis, characterization, biological activities, DFT and molecular docking studies | |||
| Volume 66, Issue 13, December 2023, Page 1329-1339 | ||||
| Mohamed T. Radwan; Walaa H. Mahmoud; Mohamed A.F. ElMosallamy; Ahmed A. El-Sherif | ||||
| 4 | Studies on the impact for pyrimidine compounds upon aluminum corrosion protection in acidic conditions, both experimentally and theoretically. | |||
| Volume 66, Issue 12, December 2023, Page 367-378 | ||||
| Galal H. H. Ibrahim; Mohamed Abdelmotelb; Mohamed S. Elnouby; M. A. Mostafa | ||||
| 5 | The Adsorption Behavior of Poly(acrylamide) / Poly(N-vinylpyrrolidone) Blends as Green Corrosion Inhibitors for Mg-Al Alloy: Experimental and DFT Studies | |||
| Volume 1, Issue 3, December 2023, Page 60-69 | ||||
| Nadia H. Helal; Ghada M. Abd El-Hafeez; Hassnaa H. Mohammed; Moustapha Eid Moustapha; Zeinab Ramadan Farag | ||||
| 6 | Synthesis, DFT Calculations and Spectral Characterization of Novel pyrimidine and pyrazoline Derivatives | |||
| Volume 66, Issue 11, November 2023, Page 611-619 | ||||
| samia M. Al-Montaser; Abeer M. El-Naggar; nour el-din ahmed; Ali Khalil; Eslam M. Abbas | ||||
| 7 | Theoretical and electrochemical studies of alkyl ammonium halide as impactful inhibitors for pipelines corrosion in oil well formation water | |||
| Volume 66, Issue 8, August 2023, Page 543-559 | ||||
| Mohamed A. Moselhy; ELSAYED ZAKI; Samir A. Abd El Maksoud; Mohamed A. Migahed | ||||
| 8 | Molecular Structure, Conformational Preference and Vibrational Spectral Analysis of 2-, and 3- Furancarboselenaldehyde Using DFT | |||
| Volume 66, Issue 8, August 2023, Page 1-12 | ||||
| Shaden Ahmed; Sahar Shamseldden M Abdalla; Abdurrahman Ishaq; Yunusa Umar | ||||
| 9 | Novel Azo Dye Based On 1,3,4-Thiadiazole: Synthesis, Characterization Linked To Application As Dye-Sensitized Solar Cells And Antioxidant | |||
| Volume 66, Issue 8, August 2023, Page 531-542 | ||||
| Ashraf Mahmoud Ashmawy; amr A. Alahl; Ali ahmed A.Ali; Ammar M. Mahmoud; sameh A. rizk | ||||
| 10 | Promoting the Antimicrobial Potency of Synthesized Azo-azomethine Triazole Ligand by Metal Complexing | |||
| Volume 66, Issue 7, July 2023, Page 297-317 | ||||
| Nagy A. Morsy; Mohamad M. Ebrahium | ||||
| 11 | 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, Page 189-196 | ||||
| Hoda Hussien; Seham Shahen; Amal M. Abdel-karim; Ibrahim Mohamed Ghayad; Omnia A. A. El-Shamy; Nashwa Mostfa; nour el-din ahmed | ||||
| 12 | Development of new methods for calculation of ionization constants of a number of Schiff base compounds using quantum mechanics methods | |||
| Volume 66, Issue 2, February 2023, Page 93-100 | ||||
| Homam AL-Sayd Toohi; Dalal Al-Hyali | ||||
| 13 | Electronic Structure, Global Reactivity Descriptors and Nonlinear Optical Properties of Some Novel pyrazolyl quinolinone Derivatives. DFT approach | |||
| Volume 66, Issue 1, January 2023, Page 375-385 | ||||
| EL-Shimaa Ibrahim; hussien mustafa; shimaa abdelhalim | ||||
| 14 | 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, Page 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 | ||||
| 15 | SF6 decomposed products based on AlN nanocage | |||
| Volume 7, Issue 12, December 2022, Page 137-143 | ||||
| R. A. Taha; A. S. Shalabi; M. M. Assem; K. A. Soliman | ||||
| 16 | Synthesis, Corrosion inhibition study and DFT calculation of two New Azo Compounds | |||
| Volume 65, Issue 12, December 2022, Page 481-492 | ||||
| Hawraa K Deaf; Ekhlas Q Jasim; H. Al-Asadi Rafid; K M Mohammed | ||||
| 17 | Effecting the Donor Moieties on the Efficiency of D–π–A System Candidate for Optoelectronic Applications: A DFT Study | |||
| Volume 65, Issue 12, December 2022, Page 421-428 | ||||
| Faeq AL–Temimei; Faiz Salih Abbas; Ali K. Alsaedi | ||||
| 18 | Synthesis, DFT, Antibacterial and Molecular Docking Studies of Novel La(III) Complex of Benzo-Chromen Substituted Thiosemicarbazide | |||
| Volume 65, Issue 12, December 2022, Page 11-19 | ||||
| Eman Fares Mohamed; Safaa Said Hassan | ||||
| 19 | Experimental and theoretical insights into synthesized Gemini corrosion inhibitor for X65-steel in 1M HCl | |||
| Volume 65, Issue 132, December 2022, Page 845-867 | ||||
| Ahmed Nasser Abdu; nasser mohamed elbasiony; M. A. Migahed; hassan abd elbary; tarek Abdallah mohamed | ||||
| 20 | SYNTHESIS, CHARACTERIZATION AND DFT THEORETICAL STUDIES OF METFORMIN WITH GLYCINE MIXED LIGAND AND THEIR COMPLEXES WITH URANYL IONS | |||
| Volume 37, Issue 9, September 2022, Page 11-33 | ||||
| 21 | Characterization of PVVH/PEMA blend polymer with gold nanoparticles as corrosion inhibitors for N80 carbon steel in a 5% sulfamic acid solutions | |||
| Volume 5, Issue 2, September 2022, Page 20-42 | ||||
| Ahmed Yassin; Yasser Abdallah | ||||
| 22 | DFT for SnO2 Doped nanomaterial for Solar Fuel Application | |||
| Volume 65, Issue 9, September 2022, Page 571-576 | ||||
| Fatma Zakaria; Mohamed Amin; Mohamed Ahmed; Maryam Elmahgary | ||||
| 23 | Synthesis of new imidazole derivatives dyes and application in dye sensitized solar cells supported by DFT | |||
| Volume 65, Issue 9, September 2022, Page 211-217 | ||||
| Saifaldeen Fahim Abdulhussein; Saifaldeen Muwafag Abdalhadi; Haitham Dalol Hanoon | ||||
| 24 | Molecular Docking and DFT Study of Synthesized Oxazine Derivatives | |||
| Volume 65, Issue 7, July 2022, Page 231-240 | ||||
| Dhafer S. Zinad; Ahmed Mahal; Ghazwan Ali Salman; Omar Adil Shareef; Mohammad Rizki Fadhil Pratama | ||||
| 25 | Theoretical study of isomerization and polymerization in polyethylene terephthalate | |||
| Volume 65, Issue 7, July 2022, Page 353-362 | ||||
| Walid M.I. Hassan; Lobna A. Heikal; Ahmed S. Abou-Elyazed; Hamdy F. M. Mohamed; Medhat A. Ibrahim; Asmaa S. Hamouda | ||||
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