Issue Title
Vol 11, No 3 (2020): September 2020 Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3 Abstract  PDF
Mougo André Tigori, Amadou Kouyaté, Victorien Kouakou, Paulin Marius Niamien, Albert Trokourey
Vol 4, No 3 (2013): September 2013 Complexation of manganese(II), cobalt(II), nickel(II) and copper(II) by a ligand derived from 1,2,4-triazole: Potentiometric studies and Density Functional Theory calculations Abstract  PDF
Ouassini Benali Baitich, Nawel Lechani, Maamar Hamdi, Fahima Aklil, Samia Khabouche, Djaffar Kheffache, Sofiane Moussi, Ourida Ouamerali
Vol 4, No 4 (2013): December 2013 Green synthesis of novel pyrazole containing Schiff base derivatives as antibacterial agents on the bases of in-vitro and DFT Abstract  PDF
Salman Ahmad Khan, Abdullah Mohamed Asiri, Abdulrhim Alabbas Basheike, Kamlesh Sharma
Vol 1, No 1 (2010): March 2010 Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one Abstract  PDF
Chacko Yohannan Panicker, Hema Tresa Varghese, Kalappat Raman Ambujakshan, Samuel Mathew, Subarna Ganguli, Ashis Kumar Nanda, Christian Van Alsenoy, Sheena Mary Yohannan
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 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 2, No 2 (2011): June 2011 Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations Abstract  PDF
Ponnusamy Munusamy Anbarasan, Palanivel Senthil Kumar, Kolandan Vasudevan, Raji Govindan, Annamalai Prakasam, Munusamy Geetha
Vol 3, No 3 (2012): September 2012 Theoretical density functional study of gas-phase tautomerization and acidity of 5-methylhydantoin and its thio derivatives Abstract  PDF
Zaki Sulieman Safi
Vol 11, No 4 (2020): December 2020 Mechanistic insight into propane dehydrogenation into propylene over chromium (III) oxide by cluster approach and Density Functional Theory calculations Abstract  PDF
Toyese Oyegoke, Fadimatu Nyako Dabai, Adamu Uzairu, Baba El-Yakubu Jibril
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 6, No 3 (2015): September 2015 Reaction pathways and transition states of the C-C and C-H bond cleavage in the aromatic pyrene molecule - A Density Functional study Abstract  PDF
Muntadar Abd Al-Barri Hussain Al-Yassiri, Muthana Shanshal
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 8, No 4 (2017): December 2017 Heteroaromatization with 4-phenyldiazenyl-1-naphthol. Part III: One-pot synthesis and DFT study of 4H-naphthopyran derivatives Abstract  PDF
Hany Mostafa Mohamed, Ashraf Hassan Fekry Abd El-Wahab, Tarek Maamon El-Gogary
Vol 9, No 4 (2018): December 2018 TD-DFT calculations, electronic structure, natural bond orbital analysis, nonlinear optical properties electronic absorption spectra and antimicrobial activity application of new bis-spiropipridinon/pyrazole derivatives Abstract  PDF
Shimaa Abdel Halim
Vol 10, No 2 (2019): June 2019 Electronic structure and dosage correlation of 1,4-benzodiazepines Abstract  PDF
Raghdaa Adel Massoud, Mohamed Abdalla Makhyoun
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
Vol 2, No 4 (2011): December 2011 A DFT study for the structures and electronic spectra of 2,3-dihydropyridine-4-ones Abstract  PDF
Bahjat Ali Saeed, Rita Sabah Elias
Vol 9, No 2 (2018): June 2018 Microwave synthesis of some N-phenylhydrazine-1-carbothioamide Schiff bases Abstract  PDF
Bushra Kamil Al-Salami
Vol 10, No 4 (2019): December 2019 C-C and C-H bond cleavage reactions in acenaphthylene aromatic molecule, an ab-initio density functional theory study Abstract  PDF
Muthana Abduljabbar Shanshal, Qhatan Adnan Yusuf
Vol 8, No 3 (2017): September 2017 C-C and C-H bond cleavage reactions in the chrysene and perylene aromatic molecules: An ab-initio density functional theory study Abstract  PDF
Muthana Abduljabbar Shanshal, Qhatan Adnan Yusuf
Vol 11, No 2 (2020): June 2020 Theoretical DFT study of Cannizzaro reaction mechanism: A mini perspective Abstract  PDF
Mohammad Suhail, Sofi Danish Mukhtar, Imran Ali, Ariba Ansari, Saiyam Arora
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 9, No 3 (2018): September 2018 Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates Abstract  PDF
Vahidreza Darugar, Mohammad Vakili, Sayyed Faramarz Tayyari, Fadhil Suleiman Kamounah, Raheleh Afzali
1 - 24 of 24 Items

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