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Ушбу иш иқтибос қилган ишлар

83 та иш

Иш: 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

    МақолаCorrosion Behavior and InhibitionJournal of Molecular Liquids202035 иқтибос
    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

    МақолаCorrosion Behavior and InhibitionJournal of Molecular Liquids202133 иқтибос
    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

    МақолаCorrosion Behavior and InhibitionArabian Journal of Chemistry202031 иқтибос
    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

    Мақола202018 иқтибос
    ABI

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

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

    Мақола199812 иқтибос
    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

    Мақола201711 иқтибос
    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

    Мақола202010 иқтибос
    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

    Мақола20208 иқтибос
    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

    МақолаAdvanced Chemical Physics StudiesPhysical Review B20058 иқтибос
    ABI

  10. Сарлавҳасиз

    Бошқа4 иқтибос
    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

    Мақола20174 иқтибос
    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

    Мақола20173 иқтибос
    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

    Мақола19953 иқтибос
    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

    Мақола20192 иқтибос
    ABI

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

    Jun Xu, Zhenhua Chen, Juan Antonio Zapien +2

    Мақола20142 иқтибос
    ABI

  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

    Мақола20152 иқтибос
    ABI

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

    Frank N. Keutsch, Richard J. Saykally

    Шарҳ мақола20012 иқтибос
    ABI

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

    Axel D. Becke

    Мақола20142 иқтибос
    ABI

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

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

    Мақола20092 иқтибос
    ABI

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

    Gotthard Seifert, D. Porezag, Thomas Frauenheim

    Мақола19962 иқтибос
    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

    Мақола20202 иқтибос
    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

    Мақола20222 иқтибос
    ABI

  23. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  24. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  25. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI