Keywords = DFT
| Number of Articles: 60 | ||||
| 26 | The Detection of NH3, H2S and HBr Gases by Carboxymethyl Cellulose Sodium / ZnO Nanocomposites: A Theoretical Study | |||
| Volume 65, Issue 7, July 2022, Page 281-292 | ||||
| Rania Badry; Nadra Nada; Mahmoud M. El-Nahass; Hanan Elhaes; Medhat A. Ibrahim | ||||
| 27 | 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 | ||||
| 28 | Investigation Ability of Single Walled Carbon Nanotubes to Detection Toxic Gases Utilizing DFT Calculations | |||
| Volume 65, Issue 6, June 2022, Page 89-98 | ||||
| Rajaa K. Mohammad; Shaymaa Hussein Nowfal; Mohammed A. Al-Seady; Hayder M. Abduljalild | ||||
| 29 | Effect of Inter-molecular Hydrogen Bond on ESIHT In 2, 2’-Dihydroxychalcone | |||
| Volume 65, Issue 5, May 2022, Page 131-138 | ||||
| YELECHAKANAHALLY LINGARAJU RAMU; JAGADEESHA KANDIGOWDA; TAVAREKERE SHIVALINGASWAMY; A RAGHU; MARIYAPPA RAMEGOWDA | ||||
| 30 | Adsorption of gas molecules on (BN) Monolayer as potential SO, SO2 NO, and NO2 gases sensor: A DFT study | |||
| Volume 65, Issue 3, March 2022, Page 363-374 | ||||
| Zahraa abbas Gateaa; Abbas Abo Nasria; Ali Abid Abojassim | ||||
| 31 | New organotellurium compounds based on camphor, aniline and ptoluidine: preparation, characterization, and theoretical study | |||
| Volume 65, Issue 2, February 2022, Page 19-27 | ||||
| Nuha H. Al-Saadawy | ||||
| 32 | Electronic Cigarettes Flavoring Chemicals: Theoretical Insights on Reactivities, Bond Dissociation Energy and Photophysical Characteristics | |||
| Volume 64, Issue 11, November 2021, Page 6457-6463 | ||||
| Mohamed Sabry Ahmed Abdel-Mottaleb; Yousra Abdel-Mottaleb | ||||
| 33 | Chemical Reactivity Study of Anew of Suggested Chemotherapy Agent Using DFT | |||
| Volume 64, Issue 10, October 2021, Page 5607-5612 | ||||
| Lekaa Husinsa Khdaim; Abbas A-Ali Draea | ||||
| 34 | New Mercurated and Tellurated Sulpha Compounds: Synthesis, Invitro Anticancer Study and DFT Calculation. | |||
| Volume 64, Issue 10, October 2021, Page 5755-5764 | ||||
| Raed Alharis; Rafid H. Al-Asadi; Dhia A. Hassan | ||||
| 35 | Synthesis, Characterization, Antimicrobial, MTT assay, DFT study of Co(II), Ni(II), Cu(II) and Zn(II) Complexes with some New Schiff Base Ligands | |||
| Volume 64, Issue 9, September 2021, Page 4995-5008 | ||||
| Deepak Tomar; Madhuri Chaurasia; Prateek Tyagi; Swati Agrawal; Pravita Kumar; Deepansh Sharma; Aruna Chhikara; Sulekh Chandra | ||||
| 36 | Density Functional Theory and Molecular Modeling Studies of New 4-(Furan-2-yl) Thiazol-2-Amine Derivatives as Cyclooxygenase Inhibitors | |||
| Volume 64, Issue 9, September 2021, Page 4833-4841 | ||||
| Sarah M. Omran; Basma M. Abd Razik; Monther F. Mahdi | ||||
| 37 | Spectroscopic characterization, thermogravimetric, DFT and biological studies of some transition metals complexes with mixed ligands of meloxicam and 1,10 phenanthroline | |||
| Volume 64, Issue 8, August 2021, Page 4197-4208 | ||||
| Sadeek A. Sadeek; Amira Ahmed Mohamed; Wael A Zordok; Hanem M Awad; Sherif Mohamed Abd El-Hamid | ||||
| 38 | Electrical Conductance And Theoretical Study Of Glutamic Acid In Different Solvents at 310.16k | |||
| Volume 64, Issue 8, August 2021, Page 4359-4367 | ||||
| Shaymaa H. Abdulrahman; Fanar M. Al-Healy | ||||
| 39 | Physical properties and biological activity of methyldopa drug carrier cellulose derivatives. Theoretical study | |||
| Volume 64, Issue 8, August 2021, Page 4081-4090 | ||||
| Mudeer mubarak merza; fadhela M. Hussein; Ramzie R. AL-ani | ||||
| 40 | Study of Suggested Chemotherapy Agent of bis ((S) -3-methoxycarbamoyl pentanoate) di chloride bis (ethyl amine) platinum (IV))MPP) using DFT | |||
| Volume 64, Issue 7, July 2021, Page 3405-3411 | ||||
| Nasir Hamza Kazim; Lekaa Hussain Khadim | ||||
| 41 | ICMMS-2: Molecular Modeling Analyses of Polyvinyl Alcohol/ Sodium Alginate/ZnO Composite | |||
| Volume 64, Issue 3, March 2021, Page 1149-1166 | ||||
| Ahmed Fahmy; Rasha M. Khafagy; Hanan Elhaes; Medhat A. Ibrahim | ||||
| 42 | ICMMS-2: Computational DFT Study of Gold Containing PVP/PEO/Gold Organometallic Polymer Nanocomposites | |||
| Volume 64, Issue 3, March 2021, Page 1187-1195 | ||||
| A.M. Abdelghany; M. I. Youssif; E.M. Abdelrazek; D.S. Rashad | ||||
| 43 | ICMMS-2: First principles investigation of electronic properties of graphene doped with Al and N atoms | |||
| Volume 64, Issue 3, March 2021, Page 1117-1123 | ||||
| Elham A. Mohamed; Afnan Z. Mohamed; Fadl M. Abou El-Ela; Samy H. Aly | ||||
| 44 | ICMMS2: Molecular Modeling Study for Graphene modified with CH3, COOH, NH2 and O2 | |||
| Volume 64, Issue 3, March 2021, Page 1229-1238 | ||||
| Aya A. Mohamed; Lobna Salah; Medhat A. Ibrahim | ||||
| 45 | ICMMS-2: Metal−organic Frameworks for Hydrogen Storage: Theoretical Prospective | |||
| Volume 64, Issue 3, March 2021, Page 1133-1140 | ||||
| Lobna A. Heikal; Walid M.I. Hassan; Asmaa S. Hamouda; Hamdy F. M. Mohamed; Ahmed H. El-shazly; Medhat A. Ibrahim | ||||
| 46 | Theoretical Study for Isomerization of Some 2´-Hydroxychalcone Derivative by Using DFT Calculation | |||
| Volume 64, Issue 2, February 2021, Page 703-711 | ||||
| Said Abdelqader Said; Omar Adil Shareef; Zainab W Majed | ||||
| 47 | Application of Graphene/Nickel Oxide Composite as a Humidity Sensor | |||
| Volume 64, Issue 1, January 2021, Page 85-91 | ||||
| Ahmed M. Bayoumy; Islam Gomaa; Hanan Elhaes; Mohamed Sleim; Medhat A. Ibrahim | ||||
| 48 | 3D-Molecular Modeling, Antibacterial Activity and Molecular Docking Studies of Some Imidazole Derivatives | |||
| Volume 64, Issue 1, January 2021, Page 93-105 | ||||
| Dhafer S. Zinad; Ahmed Mahal; Abdulqader M. A-Qader; Siswandono Siswodihardjo; Mohammad Rizki Fadhil Pratama; Ranjan Mohapatra | ||||
| 49 | Synthesis, Theoretical and Antimicrobial Activity Study of New Benzimidazole Derivatives | |||
| Volume 63, Issue 8, August 2020, Page 2877-2886 | ||||
| Ali Taher Mohi; Huda Ismail Al-Rubaye; Firyal Weli Askar; Hussein Jassim Abboud | ||||
| 50 | Synthesis, DFT and Antimicrobial Studies of 5,6,7,8- Tetrachloro Phthalazin-1-ol and 2,3-Benzoxazin-1(2H)-one Derivatives | |||
| Volume 63, Issue 5, May 2020, Page 1767-1777 | ||||
| Sameh A. Rizk; Mohamed Fathy Youssef; Ahmed M. Mubarak | ||||
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