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Vol 8, No 1 (2017): March 2017 Density functional computational and X-ray studies on pharmaceutical compound 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1H-indole Abstract  PDF
Zarife Sibel Şahin, Mine Yarım, Meriç Köksal
 
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 2, No 2 (2011): June 2011 Theoretical and experimental studies on 2-(2-methyl-5-nitro-1-imidazolyl)ethanol Abstract  PDF
Sirukarumbur Panduranga Vijaya Chamundeeswari, Emmanuel Rajan James Jebaseelan Samuel, Namadevan Sundaraganesan
 
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 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 11, No 1 (2020): March 2020 Dopamine antagonists for the treatment of drug addiction: PF-4363467 and related compounds Abstract  PDF
Ana Martinez
 
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 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 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 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 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 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 6, No 4 (2015): December 2015 Reactions of the halonium ions of carenes and pinenes: An experimental and theoretical study Abstract  PDF
Lee Jonathan Silverberg, Kurt Andrew Kistler, Kyle Brobst, Hemant Prabhakar Yennawar, Anthony Lagalante, Gang He, Khalid Ali, Ashbyilyin Blatt, Shalay Foster, Dennis Grossman, Stefan Hegel, Michael Minehan, Dana Valinsky, James Gabriel Yeasted
 
Vol 6, No 3 (2015): September 2015 Synthesis, characterization of flavone, isoflavone, and 2,3-dihydrobenzofuran-3-carboxylate and density functional theory studies Abstract  PDF
Huma Aslam Bhatti, Nizam Uddin, Khurshid Ayub, Bibi Saima, Maliha Uroos, Jamshed Iqbal, Shazia Anjum, Mark Edward Light, Abdul Hameed, Khalid Mohammed Khan
 
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
 
Vol 9, No 2 (2018): June 2018 Microwave synthesis of some N-phenylhydrazine-1-carbothioamide Schiff bases Abstract  PDF
Bushra Kamil Al-Salami
 
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
 
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