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Vol 9, No 1 (2018): March 2018 Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives Abstract  PDF
Asmaa Mahmoud Fahim, Ahmad Mahmoud Farag, Mohamed Rabie Shaaban, Eman Ali Ragab
 
Vol 1, No 2 (2010): June 2010 Evaluation of global hardness of atoms based on the commonality in the basic philosophy of the origin and the operational significance of the electronegativity and the hardness. Part I. The Gordy’s scale of electronegativity and the G.H. Abstract  PDF
Nazmul Islam, Dulal C. Ghosh
 
Vol 8, No 3 (2017): September 2017 Synthesis, spectral characterization, thermal analysis and DFT computational studies of 2-(1H-indole-3-yl)-5-methyl-1H-benzimidazole and their Cu(II), Zn(II) and Cd(II) complexes Abstract  PDF
Jabbar Saleh Hadi, Zuhair Ali Abdulnabi, Adil Muala Dhumad
 
Vol 10, No 2 (2019): June 2019 Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride Abstract  PDF
Sebile Işık Büyükekşi, Namık Özdemir, Abdurrahman Şengül
 
Vol 5, No 2 (2014): June 2014 Ab initio calculations of 13C NMR chemical shielding in some N4O2, N4S2 and N6 Schiff base ligands containing piperazine moiety Abstract  PDF
Majid Rezaeivala, Sam Daftari
 
Vol 9, No 4 (2018): December 2018 Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals Abstract  PDF
Mohamed Abdalla Makhyoun, Raghdaa Adel Massoud
 
Vol 9, No 2 (2018): June 2018 Synthesis, characterization and DFT computational studies of new heterocyclic azo compounds Abstract  PDF
Faeza Almashal, Abeer Mohamed Jabar, Adil Muala Dhumad
 
Vol 6, No 3 (2015): September 2015 Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations Abstract  PDF
Rafid Hmedan Al-Asadi, Bahjat Ali Saeed, Tarik Ali Fahad
 
Vol 10, No 4 (2019): December 2019 Vibrational spectroscopic and Hirshfeld surface analysis of N,N'-(azanediylbis(2,1-phenylene))bis(2-chloropropanamide) Abstract  PDF
Aysegul Suzan Polat, Ilkay Gumus, Hakan Arslan
 
Vol 10, No 4 (2019): December 2019 Hirshfeld surface and theoretical studies of 2,2,2-trichloro-N,N-bis(2-(2,2,2-trichloroacetamido)phenyl)acetamide compound Abstract  PDF
Immihan Sezen Aydogdu, Ilkay Gumus, Hakan Arslan
 
Vol 10, No 4 (2019): December 2019 Detailed analytical studies of 1,2,4-triazole derivatized quinoline Abstract  PDF
Shilpa Mallappa Somagond, Manjunath Ningappa Wari, Saba Kauser Jaweed Shaikh, Sanjeev Ramchandra Inamdar, Madan Kumar Shankar, Dasappa Jagadeesh Prasad, Ravindra Ramappa Kamble
 
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