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Works cited by this work

83 works

Work: Main concepts and applications of DFTB approach

  1. Inhibition properties of 4,5-dihydroxy-4,5-di-p-tolylimidazolidine-2-thione for use on carbon steel in an aggressive alkaline medium with chloride ions: Thermodynamic, electrochemical, surface and theoretical analyses

    Elyor Berdimurodov, Abduvali Kholikov, Khamdam Akbarov +1

    ArticleCorrosion Behavior and InhibitionJournal of Molecular Liquids202035 citations
    ABI

  2. A gossypol derivative as an efficient corrosion inhibitor for St2 steel in 1 M HCl + 1 M KCl: An experimental and theoretical investigation

    Elyor Berdimurodov, Abduvali Kholikov, Khamdam Akbarov +3

    ArticleCorrosion Behavior and InhibitionJournal of Molecular Liquids202133 citations
    ABI

  3. New anti-corrosion inhibitor (3ar,6ar)-3a,6a-di-p-tolyltetrahydroimidazo[4,5-d]imidazole-2,5(1 h,3h)-dithione for carbon steel in 1 M HCl medium: gravimetric, electrochemical, surface and quantum chemical analyses

    Elyor Berdimurodov, Abduvali Kholikov, Khamdam Akbarov +3

    ArticleCorrosion Behavior and InhibitionArabian Journal of Chemistry202031 citations
    ABI

  4. New Epoxy sugar based glucose derivatives as eco friendly corrosion inhibitors for the carbon steel in 1.0 M HCl: Experimental and theoretical investigations

    Mohamed Rbaa, Parul Dohare, Авни Бериша +7

    Article202018 citations
    ABI

  5. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

    Marcus Elstner, D. Porezag, G. Jungnickel +5

    Article199812 citations
    ABI

  6. Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms

    Lei Guo, I.B. Obot, Xingwen Zheng +4

    Article201711 citations
    ABI

  7. Locust Bean Gum as a green and novel corrosion inhibitor for Q235 steel in 0.5 M H2SO4 medium

    Lei Guo, Ruilai Zhang, Bochuan Tan +3

    Article202010 citations
    ABI

  8. Newly synthesized triazolopyrimidine derivative as an inhibitor for mild steel corrosion in HCl medium: an experimental and in silico study

    Lei Guo, Youness El Bakri, Rongrong Yu +2

    Article20208 citations
    ABI

  9. Nonconventional tight-binding method for the calculation of the total energy and spectroscopic energies of atomic clusters: Transferable parameters for silicon

    Z. M. Khakimov, Polina Tereshchuk, N. T. Sulaymanov +2

    ArticleAdvanced Chemical Physics StudiesPhysical Review B20058 citations
    ABI

  10. Untitled

    Other4 citations
    ABI

  11. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

    Narbe Mardirossian, Martin Head‐Gordon

    Article20174 citations
    ABI

  12. Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method

    Lei Guo, QI Cheng-wei, Xingwen Zheng +3

    Article20173 citations
    ABI

  13. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

    D. Porezag, Thomas Frauenheim, Th. Köhler +2

    Article19953 citations
    ABI

  14. Self-assembled reduced graphene oxide-TiO2 nanocomposites: Synthesis, DFTB+ calculations, and enhanced photocatalytic reduction of CO2 to methanol

    Joshua O. Olowoyo, M. Pradeep Kumar, Bhupender Singh +5

    Article20192 citations
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  15. Surface Engineering of ZnO Nanostructures for Semiconductor‐Sensitized Solar Cells

    Jun Xu, Zhenhua Chen, Juan Antonio Zapien +2

    Article20142 citations
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  16. Water Clusters in an Argon Matrix: Infrared Spectra from Molecular Dynamics Simulations with a Self-Consistent Charge Density Functional-Based Tight Binding/Force-Field Potential

    Aude Simon, Christophe Iftner, Joe̋lle Mascetti +1

    Article20152 citations
    ABI

  17. Water clusters: Untangling the mysteries of the liquid, one molecule at a time

    Frank N. Keutsch, Richard J. Saykally

    Review article20012 citations
    ABI

  18. Perspective: Fifty years of density-functional theory in chemical physics

    Axel D. Becke

    Article20142 citations
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  19. Density-functional based tight-binding: an approximate DFT method

    Augusto F. Oliveira, Gotthard Seifert, Thomas Heine +1

    Article20092 citations
    ABI

  20. Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme

    Gotthard Seifert, D. Porezag, Thomas Frauenheim

    Article19962 citations
    ABI

  21. Adsorption of redox-active Schiff bases and corrosion inhibiting property for mild steel in 1 molL−1 H2SO4: Experimental analysis supported by ab initio DFT, DFTB and molecular dynamics simulation approach

    S. Sengupta, Manilal Murmu, Naresh Chandra Murmu +1

    Article20202 citations
    ABI

  22. Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent

    Fredrick C. Asogwa, Ernest C. Agwamba, Hitler Louis +6

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  23. Untitled

    Other1 citations
    ABI

  24. Untitled

    Other1 citations
    ABI

  25. Untitled

    Other1 citations
    ABI