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83 ta ish

Ish: 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

    MaqolaCorrosion Behavior and InhibitionJournal of Molecular Liquids202035 iqtibos
    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

    MaqolaCorrosion Behavior and InhibitionJournal of Molecular Liquids202133 iqtibos
    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

    MaqolaCorrosion Behavior and InhibitionArabian Journal of Chemistry202031 iqtibos
    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

    Maqola202018 iqtibos
    ABI

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

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

    Maqola199812 iqtibos
    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

    Maqola201711 iqtibos
    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

    Maqola202010 iqtibos
    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

    Maqola20208 iqtibos
    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

    MaqolaAdvanced Chemical Physics StudiesPhysical Review B20058 iqtibos
    ABI

  10. Sarlavhasiz

    Boshqa4 iqtibos
    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

    Maqola20174 iqtibos
    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

    Maqola20173 iqtibos
    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

    Maqola19953 iqtibos
    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

    Maqola20192 iqtibos
    ABI

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

    Jun Xu, Zhenhua Chen, Juan Antonio Zapien +2

    Maqola20142 iqtibos
    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

    Maqola20152 iqtibos
    ABI

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

    Frank N. Keutsch, Richard J. Saykally

    Sharh maqola20012 iqtibos
    ABI

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

    Axel D. Becke

    Maqola20142 iqtibos
    ABI

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

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

    Maqola20092 iqtibos
    ABI

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

    Gotthard Seifert, D. Porezag, Thomas Frauenheim

    Maqola19962 iqtibos
    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

    Maqola20202 iqtibos
    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

    Maqola20222 iqtibos
    ABI

  23. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  24. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  25. Sarlavhasiz

    Boshqa1 iqtibos
    ABI