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9 ta ish

Ish: A unified formulation of the constant temperature molecular dynamics methods

  1. Atranorin is a novel potential candidate drug for treating myelodysplastic syndrome

    Konstantin N. Semenov, I. А. Prokopiev, Natalia V. Petukhova +12

    MaqolaOchiq kirishSynthesis and Characterization of Heterocyclic CompoundsJournal of Molecular Liquids20240 iqtibos
    ABI

  2. Effectiveness of <i>ab initio</i> molecular dynamics in simulating EXAFS spectra from layered systems

    F. D’Acapito, M. A. Rehman

    MaqolaOchiq kirishChalcogenide Semiconductor Thin FilmsJournal of Synchrotron Radiation20240 iqtibos
    ABI

  3. Elucidating the multifunctional properties of double perovskite hydrides X2MnTlH6 (X = Na, K): A DFT study of half-metallicity, magnetism, hydrogen storage, and optical properties

    Muawya Elhadi, Kakul Husain, Abid Zaman +8

    MaqolaPerovskite Materials and ApplicationsInorganic Chemistry Communications20250 iqtibos
    ABI

  4. Crystal phase transformation controlling crack propagation and interaction between cracks: A molecular dynamics simulation in <i>α</i> -Fe

    Mohammad Nourbakhsh, Ali Pourkamali Anaraki, Javad Kadkhodapour +2

    MaqolaOchiq kirishMicrostructure and mechanical propertiesJournal of Applied Physics20250 iqtibos
    ABI

  5. Potential functional changes in native lysozyme induced by carbon nanotubes studied by molecular dynamics simulations

    S. Mehdi Vaez Allaei, Mehriar Amininasab, Hrachya Ishkhanyan +1

    MaqolaOchiq kirishEnzyme Structure and FunctionScientific Reports20250 iqtibos
    ABI

  6. Hydroxquinoline derivatives for corrosion protection on mild steel in 0.5 M H2SO4: Electrochemical studies, SEM/EDS and theoretical investigation

    A. Bouabbadi, M. Rbaa, O. Belhadj +9

    MaqolaCorrosion Behavior and InhibitionJournal of Molecular Liquids20260 iqtibos
    ABI

  7. Computational Modeling of the Structural Stability of Metal Nanoclusters Based on the Molecular Dynamics Method

    Akbarali M. Rasulov, Nodirbek I. Ibrokhimov, Azamat G. Tukhtasinov +1

    MaqolaOchiq kirish20260 iqtibos
    ABI

  8. Strain-tunable gas sensing potential of Janus B2SeTe monolayers toward NO2, NH3, CO2, and CH2O: A DFT study

    Fakhriddin Safarov, Zukhriddin Ruziev, Jumaev Mukhtor Fatullaevich +3

    Maqola20260 iqtibos
    ABI

  9. Molecular dynamics simulations for atomic-scale surface engineering toward intelligent adaptive manufacturing

    Abdul Wahab Hashmi, Yebing Tian, M. Ijaz Khan +6

    Maqola20260 iqtibos
    ABI