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Работы, на которые ссылается эта работа

Работ: 83

Работа: 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

    СтатьяCorrosion Behavior and InhibitionJournal of Molecular Liquids2020Цитирований: 35
    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

    СтатьяCorrosion Behavior and InhibitionJournal of Molecular Liquids2021Цитирований: 33
    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

    СтатьяCorrosion Behavior and InhibitionArabian Journal of Chemistry2020Цитирований: 31
    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

    Статья2020Цитирований: 18
    ABI

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

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

    Статья1998Цитирований: 12
    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

    Статья2017Цитирований: 11
    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

    Статья2020Цитирований: 10
    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

    Статья2020Цитирований: 8
    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

    СтатьяAdvanced Chemical Physics StudiesPhysical Review B2005Цитирований: 8
    ABI

  10. Без названия

    ДругоеЦитирований: 4
    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

    Статья2017Цитирований: 4
    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

    Статья2017Цитирований: 3
    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

    Статья1995Цитирований: 3
    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

    Статья2019Цитирований: 2
    ABI

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

    Jun Xu, Zhenhua Chen, Juan Antonio Zapien +2

    Статья2014Цитирований: 2
    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

    Статья2015Цитирований: 2
    ABI

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

    Frank N. Keutsch, Richard J. Saykally

    Обзорная статья2001Цитирований: 2
    ABI

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

    Axel D. Becke

    Статья2014Цитирований: 2
    ABI

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

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

    Статья2009Цитирований: 2
    ABI

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

    Gotthard Seifert, D. Porezag, Thomas Frauenheim

    Статья1996Цитирований: 2
    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

    Статья2020Цитирований: 2
    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

    Статья2022Цитирований: 2
    ABI

  23. Без названия

    ДругоеЦитирований: 1
    ABI

  24. Без названия

    ДругоеЦитирований: 1
    ABI

  25. Без названия

    ДругоеЦитирований: 1
    ABI