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  1. No Access

    Article

    Experimental and MD Studies of Sorption of n-Butanol and Butyl Acetate on the SiO2 Surface

    The adsorption/desorption of n-butanol and butyl acetate on the SiO2 surface was studied experimentally by thermokinetic spectrometry and computer molecular dynamic (MD) simulations (temperature, energy, and stru...

    Kh. T. Kholmurodov, I. O. Simonenko… in Russian Journal of Physical Chemistry A (2024)

  2. No Access

    Article

    Comparative Characterization of Relaxed Organic–Inorganic Hybrid Perovskite Structures Using Molecular Dynamic Simulation and X-ray Diffraction Data

    Materials based on organic–inorganic hybrid perovskites MAPbX3 (X = I, Cl, or Br) having unique adsorption characteristics have been considered. Theoretical investigation data obtained by molecular modeling and r...

    T. Yu. Zelenyak, Kh. R. Rakhmonov, Kh. T. Kholmurodov… in High Energy Chemistry (2018)

  3. No Access

    Article

    Molecular dynamics study of perovskite structures with modified interatomic interaction potentials

    The structure of compounds with the perovskite structure ABX3 (A and B are cations, X are anions O2—, F—, Cl—, Br—, and I—), which are widely used in engineering due to unique electrical, optical, and photovoltai...

    T. Yu. Zelenyak, Kh. T. Kholmurodov, A. R. Tameev, A. V. Vannikov… in High Energy Chemistry (2016)