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  1. 1
    The structural properties of a compound formed by pyrocatechines and iron
    Subjects: “...dft method...”
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    Article
  2. 2
    The structural properties of a compound formed by pyrocatechines and iron
    by i. KARA, R. MAMMADOV, Y. KARA, A. ÖZTÜRK KİRAZ, M. TURAN
    Published 2014-06-01
    Subjects: “...pyrocatechines, phenolic compounds, DFT method...”
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    Article
  3. 3
    The structural properties of a compound formed by pyrocatechines and iron
    by i. KARA, R. MAMMADOV, Y. KARA, A. ÖZTÜRK KİRAZ, M. TURAN
    Published 2016-07-01
    Subjects: “...DFT method...”
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    Article
  4. 4
    Density Functional Theory for QSAR Antioxidant Compound Myristicin Derivatives
    Subjects: “...Myristicin, geometry optimization, DFT Method, QSAR Method...”
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    Article
  5. 5
    ACTIVATION OF ACETYLENE BY COORDINATION TO BIS-TRIPHENYLPHOSPHINE COMPLEX OF Pt(0): DFT STUDY
    Subjects: “...DFT method...”
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    Article
  6. 6
    Models of Molecular Structures of Hexa-Nuclear Al<sub>n</sub>Fe<sub>m</sub> Metal Clusters (n + m = 6): DFT Quantum-Chemical Design
    by Oleg V. Mikhailov, Denis V. Chachkov
    Published 2021-01-01
    Subjects: “...DFT method...”
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    Article
  7. 7
    Influence of Macrocyclic Ring Size on the Corrosion Inhibition Efficiency of Dibenzo Crown Ether: A Density Functional Study
    Subjects: “...DFT method...”
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    Article
  8. 8
    Interactions of C<sub>5</sub>F<sub>10</sub>O Molecule With Cu (1 1 0) and (1 0 0) Surfaces Based on Density Functional Theory
    Subjects: “...DFT method...”
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    Article
  9. 9
    A simple computational approach for pKa calculation of organosulfur compounds
    Subjects: “...dft method...”
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  10. 10
    Synthesis and Characterization of New Imidazole Phthalocyanine for Photodegradation of Micro-Organic Pollutants from Sea Water
    Subjects: “...DFT method...”
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    Article
  11. 11
    Catalyst-and organic solvent-free synthesis, structural, and theoretical studies of 1-arylidenamino-2,4-disubstituted-2-imidazoline-5-ones
    Subjects: “...DFT method...”
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    Article
  12. 12
    The Effects of Oxygen Functional Groups on Graphene Oxide on the Efficient Adsorption of Radioactive Iodine
    Subjects: “...DFT method...”
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    Article
  13. 13
    Theoretical study (ab initio and DFT methods) on acidic dissociation constant of xylenol orange in aqueous solution
    by F. Kiani, F. Ghadernezhad, F. Koohyar, S. A. Shahidi
    Published 2017-07-01
    Subjects: “...DFT method...”
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    Article
  14. 14
    Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations
    Subjects: “...DFT method...”
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    Article
  15. 15
    Synthesis, Characterization, Spectral Studies, Antibacterial Evaluation, Thermodynamics and DFT Calculations of Dimethyltin(IV) Dichloride Schiff Base
    Subjects: “...DFT method...”
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    Article
  16. 16
    Production of Biodegradable Board using Rape Straw and Analysis of Mechanical Properties
    Subjects: “...DFT method...”
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    Article
  17. 17
    TlGa1-xInxTe2 (x=0.00, 0.25, 0.50, 0.75) Alaşımlarının Yapısal ve Elektronik Özellikleri
    by İsmail YÜCEL, Seyfettin ÇAKMAK
    Published 2017-07-01
    Subjects: “...DFT method...”
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    Article
  18. 18
    Quantum-Chemical Design of Molecular Structures of Tetra-, Penta- and Hexanuclear Metal Clusters Containing Aluminum and 3d-Element Atoms
    by Oleg V. Mikhailov, Denis V. Chachkov
    Published 2020-04-01
    Subjects: “...DFT method...”
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    Article
  19. 19
    Rashba Effect on Buckled Square Lattice Ge and Sn chalcogenides (MX, M=Ge,Sn, X=O,S,Se,Te) using DFT method
    Subjects: “...dft method...”
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    Article
  20. 20
    Experimental and Theoretical Analysis of the Pyrolysis Mechanism of a Dimeric Lignin Model Compound with α-O-4 Linkage
    by Chao Liu, Yubin Deng, Shubin Wu, Ming Lei, Jiajin Liang
    Published 2016-02-01
    Subjects: “...DFT method...”
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    Article
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