Showing results for : DFT

Synthesis and Computational Studies of Divalent Nickle, Zinc, Cadmium, and Mercury Complexes with 5-(Benzoyl methyl) - 1,3,4 – Oxadiazole -2- Thione Ligand

Pages 1-17

10.17656/sujpas.1120

Bayan Faiq

Kinetics, thermodynamics, and DFT studies of phenols oxidative coupling reactions with 4-amino-N, Ndimethylaniline

Pages 50-68

Sirwan A. Ahmad ; Mohammad T. Kareem

Trivalent Metal Complexes of Rich-Hyrdoxy Schiff base Ligand: Synthesis, Characterization, DFT Calculations and Antimicrobial Activity

Pages 25-49

Hanar Q. Hassan ; Karzan A. Abdalkarim ; Dalia A. Abdul ; Aso H. Hasan ; Diary I. Tofiq ; Rebaz F. Hamarawf ; Shujahadeen B. Aziz ; Kawan F. Kayani

First principle structural and electronic properties of Sr3Sb2 compound of the cubic Phase

Pages 2019-226

10.17656/jzs.10439

Muhamad Hamad Abdullah ; Matin Sedighi ; Mazin Sherzad Othman ; Behroz Mahmodi

First-principles investigation of the structural and electronic properties of Sr3Sb2 in hexagonal phase

Pages 169-174

10.17656/jzs.10266

M. Sedighi ; M. Danesh ; S. Vaji