EKB Journal Management System
Keywords = DFT calculations
Number of Articles: 9
1

Conformational study, Rotation Barrier and Solvent Effect of bi-1,2,3-triazole compounds using DFT calculations

Volume 65, Issue 7, July 2022, Page 11-18
Maimoonah Kh. Qasim; Hassan Abdallah
2

Synthesis, Antibacterial Activity and DFT Calculation of Co(II) and Ni(II) Schiff Bases Complexes Derived from Acenaphthenequinon and Phenylenediamine

Volume 64, Issue 11, November 2021, Page 6429-6438
Qusay H. Al-Hialy; Khansaa Sh. Al-Nama
3

Synthesis, Crystal structure, DFT calculations and Antimicrobial activity of 4-(4-Fluoro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester

Volume 64, Issue 8, August 2021, Page 4583-4590
D. Parthasarathi; M. SYED ALI PADUSHA; S. Suganya; P. Kumaradhas; Fares M Howari; Yousef Nazzal; Cijo Madathil Xavier; A. Meera Moydeen; Ayyiliath M. Sajith
4

FTIR and UV spectroscopic analysis of sparfloxacin combined with theoretical study based on DFT calculations

Volume 54, Issue 1, January 2021, Page 51-65
Ahmed Mohamed Rashad; Mamoun Sarhan Mahmoud; mohamed El-desawy
5

QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3]

Volume 63, Issue 12, December 2020, Page 4883-4888
Muhsen Abood Muhsen Al-ibadi; Nadia Ezzat Al-kirbasee; Shatha Raheem Helal Alhimidi; Baker A Joda; manal Abed Mohammed
6

Spectroscopic Investigation of Para-Methyl and Para-Methoxy Maleanilinic Acids in Comparison with Thermal Analyses and Theoretical Calculations and Evaluation of Cytotoxicity Against Carcinoma Cells

Volume 62, Issue 8, August 2019, Page 1519-1536
mohamed A. Zayed; Mohamed El-Desawy; AZZA Eladly
7

Synthesis, Characterization, Antimicrobial Evaluation and DFT Calculations of Fe(III), Ni(II) and Cu(II) Complexes of Tridentate ONO Donor Ligand

Volume 3, Issue 2, September 2017, Page 17-24
A. M. Abdel-Mawgoud; Mohamed Ismael; Aly Abdou
8

SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF SCHIFF-BASE VANADIUM(V) COMPLEXES DERIVED FROM SALICYLDEHYDE WITH 1,2-DIAMINOPROPANE OR 2-PICOLYLAMINE

Volume 28, Issue 1-A, June 2017, Page 21-30
Enas S. Dafallah; Hassan I. Nimir; Elmugdad A. Ali; Mohamed R. Shehata
9

Interaction of tetracyanoethylene (TCE) with active methylene compounds: synthesis, reactions and spectral characterization of some novel 2-pyrazoline-5-one compounds. Computational studies on the synthesized molecules by DFT

Volume 45, Issue 1, June 2016, Page 33-46