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Vol 83, No 1 (2018) 4-[(4-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of reactive properties Abstract  PDF (2,595 kB)  Supplementary Material (2,47 MB)
Sheena Y. Mary, Ebtehal S. Al-Abdullah, Haya I. Aljohar, Badiadika Narayana, Prakash S. Nayak, Baladka K. Saropjini, Stevan Armaković, Sanja J. Armaković, Christian K. Van Alsenoy, Ali A. El-Emam
 
Vol 84, No 2 (2019) Ligand- and structure-based virtual screening of 16-((diiso-butylamino)methyl)-6α-hydroxyvouacapane-7β,17β-lactone, a compound with potential anti-prostate cancer activity Abstract  PDF (3,333 kB)  Supplementary Material (2.24 MB)
Rai Campos Silva, João Gabriel Curtolo Poiani, Ryan Silva Ramos, Josivan Silva Costa, Carlos H. T. Paula Silva, Davi do Socorro Barros Brasil, Cleydson Breno Rodrigues Santos
 
Vol 83, No 7-8 (2018) An efficient synthesis of novel triazoles incorporating barbituric motifs via [3+2] cycloaddition reactions: An experimental and theoretical study Abstract  PDF (2.878 kB)  Supplementary Material (2.18 MB)
Mahdieh Darroudi, Yaghoub Sarrafi, Mahshid Hamzehloueian
 
Vol 83, No 9 (2018) A DFT study of the chemical reactivity of thiobencarb and its oxidized derivatives in the aqueous phase Abstract  PDF (3,860 kB)  Supplementary Material (2.32 MB)
Luis Humberto Mendoza-Huizar
 
Vol 82, No 7-8 (2017) Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: a combined experimental and theoretical study Abstract  PDF (2,762 kB)  Supplementary Material (4.10 MB)
Ivana S Djordjević, Jelena Vukašinović, Tamara R Todorović, Nenad R Filipović, Marko V Rodić, Aleksandar Lolić, Gustavo Portalone, Mario Zlatović, Sonja Grubišić
 
Vol 81, No 1 (2016) Stepwise or Concerted? DFT study on the mechanism of Ionic Diels Alder reaction of chromans Abstract  PDF (324 kB)  Supplementary Material (463 kB)
Mina Haghdadi, Soghra Mousavi, Hassan Ghasemnejad
 
Vol 82, No 7-8 (2017) Theoretical study on pegylation reaction mechanisms of IFN-α-2a, IFN-α-2b and IFN-β-1a Abstract  PDF (4,036 kB)
Mohammad Taqavian, Daryoush Abedi, Fatemeh Zigheimat, Leila Zeidabadinejad
 
Vol 82, No 12 (2017) Density functional theory calculation of lipophilicity for organophosphate type pesticides Abstract  PDF (2,583 kB)  Supplementary Material (2,09 MB)
Filip Ž. Vlahović, Saša Ivanović, Matija Zlatar, Maja Gruden
 
Vol 82, No 3 (2017) QTAIM investigations of decorated graphyne and boron nitride for Li detection Abstract  PDF (4,874 kB)
Maryam Dehestani, Leila Zeidabadinejad, Sedigheh Pourestarabadi
 
Vol 83, No 7-8 (2018) A DFT investigation of the Diels–Alder reaction of ethyl propiolate to the cage-annulated hexacyclo[7.5.2.01,6.06,13.08,12.010,14]hexadeca-2,4-diene-7,16-dione Abstract  PDF (3,188 kB)
Abdurrahman Atalay, Riza Abbasoglu
 
Vol 82, No 6 (2017) Zinc, copper and nickel complexes of a macrocycle synthesized from pyridinedicarboxylic acid: A spectroscopic, thermal and theoretical study Abstract  PDF (699 kB)  Supplementary Material (1.28 MB)
Esmaiel Soleimani, Sayed Ali Naghi Taheri, Mohsen Sargolzaei
 
Vol 83, No 3 (2018) Geometry, Tautomerism and non-covalent interactions of the Halofuginone drug with the carbon-nanotube and γ-Fe2O3 nanoparticles: A DFT study Abstract  PDF (2,538 kB)
Shima Kazeri-Shandiz, S. Ali Beyramabadi, Ali Morsali
 
Vol 83, No 3 (2018) A theoretical study on the regio- and stereoselectivity of [3+2] cycloddition of β-trifluoroacetyl vinyl ethyl ether with 3-oxo-1,2-pyrazolidinium ylides Abstract  PDF (3,146 kB)  Supplementary Material (2,78 MB)
Mina Haghdadi, Nasim Nab
 
Vol 81, No 5 (2016) Design, synthesis, characterization and antibacterial and antifungal activity of a new 2-{(E)-[(4-aminophenyl)imino]-methyl}-4,6-dichlorophenol and its complexes with Co(II), Ni(II), Cu(II) and Zn(II): An experimental and DFT study Abstract  PDF (1,377 kB)  Supplementary Material (553 kB)
Emine Gülhan Bakirdere, Mehmet Ferdi Fellah, Erdal Canpolat, Mehmet Kaya, Seher Gür
 
OnLine First - OLF Computational, antimicrobial, DNA binding and anticancer activities of pyrimidine incorporated ligand and its copper(II) and zinc(II) complexes Abstract  PDF (1,528 kB)
Murugesan Sankarganesh, Nagaraj Revathi, Jeyaraj Dhaveethu Raja, Karunganathan Sakthikumar, Gujuluva Gangatharan Vinoth Kumar, Jegathalaprathaban Rajesh, Manikkam Rajalakshmi, Liviu Mitu
 
Vol 80, No 7 (2015) Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn–Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene Abstract  PDF
Ljubic Anđelković, Marko Perić, Matija Zlatar, Maja Gruden-Pavlović
 
OnLine First - OLF Efficiency of interfacial charge transfer complex between TiO2 nanoparticles and caffeic acid against DNA damage in vitro: combinatorial analysis Abstract  PDF (1,425 kB)
Vesna Lazić, Ivana Vukoje, Bojana Milićević, Biljana Spremo-Potparević, Lada Živković, Dijana Topalović, Vladan Bajić, Dušan Sredojević, Jovan Nedeljković
 
OnLine First - OLF Understanding the isomerization kinetics in the gas phase of a triazole-3-thione derivative: A theoretical approach Abstract  PDF (1,600 kB)
Zahra Kazeminejad, Abolfazl Shiroudi, Khalil Pourshamsian, Farhad Hatamjafari, Ahmad Reza Oliaey
 
Vol 80, No 12 (2015) X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of PAHs: fluoranthene and acenaphthene Abstract  PDF  Supplementary Material
Wioleta Śmiszek-Lindert, Anna Michta, Aleksandra Tyl, Grzegorz Małecki, Elżbieta Chełmecka, Sławomir Maślanka
 
Vol 80, No 9 (2015) Theoretical study on the Diels–Alder reaction of bromo-substituted 2H-pyran-2-ones and some substituent vinyls Abstract  PDF
MINA HAGHDADI, HAMED AMANI, NASIM NAB
 
Vol 82, No 3 (2017) Possible reaction pathways of the lincomycin molecule according to the DFT calculation method Abstract  PDF (2,258 kB)
Bahar Eren, Yelda Yalcin Gurkan
 
Vol 80, No 8 (2015) Voltammetric and theoretical studies of the electrochemical behavior of cephalosporins at a mercury electrode Abstract  PDF
KATARINA NIKOLIĆ, MARA M. ALEKSIĆ, VERA KAPETANOVIĆ, DANICA AGBABA
 
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