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Vol 1, No 1 (2010): March 2010 Theoretical and experimental studies on N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide Abstract  PDF
Tuncay Yesilkaynak, Gun Binzet, Fatih Mehmet Emen, Ulrich Flörke, Nevzat Külcü, Hakan Arslan
 
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 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 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 4, No 1 (2013): March 2013 Synthesis and electronic properties of alkyl- and alkyloxy-curcuminoids Abstract  PDF
Tahseen Abed Al Qader Alsalim, Bahjat Ali Saeed, Rita Sabah Elias, Hanna Sabeeh Abbo, Salam Jaber Titinchi
 
Vol 7, No 4 (2016): December 2016 Ab initio calculation of hydration and proton transfer on sulfonated nata de coco Abstract  PDF
Sitti Rahmawati, Cynthia Linaya Radiman, Muhamad Abdulkadir Martoprawiro
 
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 1, No 3 (2010): September 2010 FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea Abstract  PDF
Chacko Yohannan Panicker, Hema Tresa Varghese, Abraham George, Puthenveettil Kandathil Varkey Thomas
 
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 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 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 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 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 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 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 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 7, No 2 (2016): June 2016 Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules Abstract  PDF
Muthana Abduljabbar Shanshal, Muntadhar Abdulbary Al-Yassiri, Qhatan Adnan Yusof
 
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 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 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 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 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 5, No 1 (2014): March 2014 Green synthesis, antibacterial activity and computational study of pyrazoline and pyrimidine derivatives from 3-(3,4-dimethoxy-phenyl-1-(2,5-dimethyl-thiophen-3-yl)-propenone Abstract  PDF
Salman Ahmad Khan, Abdullah Mohamed Asiri, Sanjay Kumar, Kamlesh Sharma
 
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 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 6, No 3 (2015): September 2015 The investigation of the photophysical properties of α-chlorocurcumin and α-methylcurcumin Abstract  PDF
Bahjat Ali Saeed
 
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 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
 
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