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Synthesis, characterization and theoretical studies of novel pyrimidine derivatives as potential corrosion inhibitors

Esvet Akbas, Ela Yildiz, Ahmet Erdogan
481–492
2020-04-26

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

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
1-18
2018-02-09

An efficient synthesis of novel triazoles incorporating barbituric motifs via [3+2] cycloaddition reactions: An experimental and theoretical study

Mahdieh Darroudi, Yaghoub Sarrafi, Mahshid Hamzehloueian
821-835
2018-08-14

Ligand- and structure-based virtual screening of 16-((diiso-butylamino)methyl)-6α-hydroxyvouacapane-7β,17β-lactone, a compound with potential anti-prostate cancer activity

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
153-174
2019-03-08

Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: a combined experimental and theoretical study

Ivana S Djordjević, Jelena Vukašinović, Tamara R Todorović, Nenad R Filipović, Marko V Rodić, Aleksandar Lolić, Gustavo Portalone, Mario Zlatović, Sonja Grubišić
825-839
2017-08-31

Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions

Ljiljana Suručić, Aleksandra B. Nestorović, Antonije E. Onjia, Goran Vilotija Janjić, Aleksandra Acika Rakić
1391-1404
2020-01-10

A DFT study of the chemical reactivity of thiobencarb and its oxidized derivatives in the aqueous phase

Luis Humberto Mendoza-Huizar
981–993
2018-09-24

DFT-based calculations of silicon complex structures in KF–KCl–K2SiF6 and KF–KCl–K2SiF6–SiO2 melts

Alexey S. Vorob’ev, Andrey Isakov, Alexander Galashev, Yurii P. Zaikov
1129–1142
2019-11-10

Computational, antimicrobial, DNA binding and anticancer activities of pyrimidine incorporated ligand and its copper(II) and zinc(II) complexes(II) complexes

Murugesan Sankarganesh, Nagaraj Revathi, Jeyaraj Dhaveethu Raja, Karunganathan Sakthikumar, Gujuluva Gangatharan Vinoth Kumar, Jegathalaprathaban Rajesh, Manikkam Rajalakshmi, Liviu Mitu
277-291
2019-04-02

Stepwise or Concerted? DFT study on the mechanism of Ionic Diels Alder reaction of chromans

Mina Haghdadi, Soghra Mousavi, Hassan Ghasemnejad
67-80
2016-02-05

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

Abdurrahman Atalay, Riza Abbasoglu
837-846
2018-08-14

Understanding the isomerization kinetics in the gas phase of a triazole-3-thione derivative: A theoretical approach (Short communication)

Zahra Kazeminejad, Abolfazl Shiroudi, Khalil Pourshamsian, Farhad Hatamjafari, Ahmad Reza Oliaey
975-989
2019-10-06

Theoretical study on pegylation reaction mechanisms of IFN-α-2a, IFN-α-2b and IFN-β-1a

Mohammad Taqavian, Daryoush Abedi, Fatemeh Zigheimat, Leila Zeidabadinejad
841-850
2017-08-31

QTAIM investigations of decorated graphyne and boron nitride for Li detection

Maryam Dehestani, Leila Zeidabadinejad, Sedigheh Pourestarabadi
289-301
2017-04-09

Density functional theory calculation of lipophilicity for organophosphate type pesticides

Filip Ž. Vlahović, Saša Ivanović, Matija Zlatar, Maja Gruden
1369-1378
2017-12-30

(E)-4-(((2-Amino-5-chlorophenyl)imino)methyl)-5-(hydroxy-methyl)-2-methylpyridin-3-ol and its Cu(II) complex: Synthesis, DFT calculations and AIM analysis

Morteza Yavari, S. Ali Beyramabadi, Ali Morsali, Mohammad Reza Bozorgmehr
1033-1046
2020-08-25

The reactivity of dopamine precursors and metabolites towards ABTS• –: An experimental and theoretical study

Dušan Dimić, Dejan Milenković, Zoran Markovic, Jasmina Dimitrić Marković
877-889
2019-08-29

Zinc, copper and nickel complexes of a macrocycle synthesized from pyridinedicarboxylic acid: A spectroscopic, thermal and theoretical study

Esmaiel Soleimani, Sayed Ali Naghi Taheri, Mohsen Sargolzaei
665-680
2017-08-01

Geometry, Tautomerism and non-covalent interactions of the Halofuginone drug with the carbon-nanotube and γ-Fe2O3 nanoparticles: A DFT study

Shima Kazeri-Shandiz, S. Ali Beyramabadi, Ali Morsali
305-315
2018-04-01

Efficiency of the interfacial charge transfer complex between TiO2 nanoparticles and caffeic acid against DNA damage in vitro: A combinatorial analysis

Vesna Lazić, Ivana Vukoje, Bojana Milićević, Biljana Spremo-Potparević, Lada Živković, Dijana Topalović, Vladan Bajić, Dušan Sredojević, Jovan Nedeljković
539-553
2019-07-06

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

Mina Haghdadi, Nasim Nab
285-303
2018-04-01

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

Emine Gülhan Bakirdere, Mehmet Ferdi Fellah, Erdal Canpolat, Mehmet Kaya, Seher Gür
509-520
2016-06-28

DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives

Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshasian, Ahmed Reza Oliaey, Farhad Hatamjafari
1445-1462
2020-11-27

Catalytic investigation of Pd(II) complexes over Heck-Mizoroki reaction: Tailored synthesis, characterization and density functional theory

Satyendra Nath Shukla, Pratiksha Gaur, Sanjay Singh Bagri, Ripul Mehrotra, Bhaskar Chaurasia
-
2020-11-28

Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn–Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene

Ljubic Anđelković, Marko Perić, Matija Zlatar, Maja Gruden-Pavlović
877–888
2015-07-25

Synthesis, characterization, thermal, theoretical and antimicrobial studies of Schiff base ligand and its Co(II) and Cu(II) complexes

Radha Venkittapuram Palaniswamy, Mahalakshmi Dhandapani, Jonekirubavathy Suyambulingam, Chitra Subramanian
215-225
2020-03-04

Voltammetric and theoretical studies of the electrochemical behavior of cephalosporins at a mercury electrode

KATARINA NIKOLIĆ, MARA M. ALEKSIĆ, VERA KAPETANOVIĆ, DANICA AGBABA
1035–1049
2015-09-01

X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of PAHs: fluoranthene and acenaphthene

Wioleta Śmiszek-Lindert, Anna Michta, Aleksandra Tyl, Grzegorz Małecki, Elżbieta Chełmecka, Sławomir Maślanka
1489-1504
2015-12-27

A simple computational approach for pKa calculation of organosulfur compounds

Syed Tahir Ali, Aneesa Choudhary, Majid Khalil Syed, Arif Zubair
-
2020-07-08

Theoretical study on the Diels–Alder reaction of bromo-substituted 2H-pyran-2-ones and some substituent vinyls

MINA HAGHDADI, HAMED AMANI, NASIM NAB
1139–1148
2015-10-01

Possible reaction pathways of the lincomycin molecule according to the DFT calculation method

Bahar Eren, Yelda Yalcin Gurkan
277-287
2017-04-09
1 - 31 of 31 items