Computer Modelling

37 Items

All Items

  • Tailoring structural, electronic, optical, and magnetic properties of rare-earth gallates RGaO3 (R = Ho, Er, Tm) via first-principles investigations

    T. Usman, K. Liaqat, S. Khan, M. Yar Khan, S. Ali Khan
    33702
    DOI: https://doi.org/10.5488/CMP.29.33702

  • Computational investigation of a perovskite LaBiO3 for photovoltaic, thermoelectric, and optoelectronic applications

    M. M. Woldemariam, N. Debelo, T. K. Tufa, E. M. Gurmesa, S. H. Didu, S. N. Asfaw, D. T. Keno
    33703
    DOI: https://doi.org/10.5488/CMP.29.33703

  • Phase field modelling of microstructure transformations in Zr–Sn alloy during irradiation

    V. Kharchenko, D. Kharchenko, A. Dvornichenko
    33601
    DOI: https://doi.org/10.5488/CMP.29.33601

  • Electronic energy structure and optical properties of In4CdI6 from ab initio calculations

    I. V. Semkiv, N. T. Pokladok, F. O. Ivashchyshyn, A. I. Kashuba
    33704
    DOI: https://doi.org/10.5488/CMP.29.33704

  • Molecular dynamics simulations of DMSO–MeOH liquid mixtures. Effects of force fields on mixing properties

    M. Cruz-Sánchez, O. Pizio
    33502
    DOI: https://doi.org/10.5488/CMP.29.33502

  • Adsorption of the low density lipoproteins on the micropatterned polymer brush: computer simulations

    J. Ilnytskyi, D. Yaremchuk, O. Komarytsia
    33801
    DOI: https://doi.org/10.5488/cmp.29.33801

  • Halide substitution effects on the photovoltaic properties of Ca3PX3 (X = F, Cl, Br, I) perovskites: advancing solar cell efficiency

    P. Dhariwal, D. Prakash, K. D. Verma, A. Kumari, P. K. Kamlesh, A. S. Verma
    23701
    DOI: https://doi.org/10.5488/cmp.29.23701

  • Enhanced approach to calculation of cluster integrals for lattice models of matter

    M. V. Ushcats, S. Yu. Ushcats
    23503
    DOI: https://doi.org/10.5488/cmp.29.23503

  • Monte Carlo simulation of selective adsorption in a binary hard-disk mixture on patterned adhesive surfaces

    N. Kukarkin, T. Patsahan
    23802
    DOI: https://doi.org/10.5488/cmp.29.23802

  • II. Temperature trends in the properties of simple monohydric alcohols. Molecular dynamics simulations of united atom UAMI-EW model

    M. Aguilar, E. Núñez-Rojas, O. Pizio
    13503
    DOI: https://doi.org/10.5488/CMP.29.13503

  • Modelling SARS-CoV-2 epidemics via compartmental and cellular automaton SEIRS model with temporal immunity and vaccination

    J. Ilnytskyi, T. Patsahan
    13501
    DOI: https://doi.org/10.5488/CMP.29.13501

  • Multiscale theory, modelling, and simulation of hemicellulose and lignin in solution

    A. Kovalenko
    13802
    DOI: https://doi.org/10.5488/CMP.29.13802

  • Pressure effects in the properties of simple monohydric alcohols. Lessons from molecular dynamics simulations of united atom type UAM-EW model

    M. Aguilar, L. Pusztai, O. Pizio
    13502
    DOI: https://doi.org/10.5488/CMP.29.13502

  • Molecular dynamics study of perchloric acid using the extended Madrid-2019 force field

    M. Cruz-Sánchez, S. Blazquez, C. Vega, V. M. Trejos
    13601
    DOI: https://doi.org/10.5488/CMP.29.13601

  • Symmetric mixtures in slit-like pores with selective walls

    A. Patrykiejew
    13602
    DOI: https://doi.org/10.5488/CMP.29.13602

  • Surfactant solutions confined in homogeneous and Janus-like slits

    T. Staszewski, M. Borówko
    13401
    DOI: https://doi.org/10.5488/CMP.29.13401

  • How does ethane wet different substrates?

    Ł. Baran, D. Tarasewicz, W. Rżysko
    13603
    DOI: https://doi.org/10.5488/CMP.29.13603

  • Ab initio study of mechanical and functional properties of novel CaZnC and CaZnSi half-Heusler materials

    P. K. Kamlesh, U. K. Gupta, S. Verma, M. Rani, Y. Toual, A. S. Verma
    43706
    DOI: https://doi.org/10.5488/cmp.28.43706

  • A computational study of thermoelectric conversion in the PbSexTe1−x semiconductor alloys

    M. Kaid Slimane, B. N. Brahmi, M. Bouchenaki, S. Bekhechi
    43705
    DOI: https://doi.org/10.5488/cmp.28.43705

  • Be and Be-related impurities in diamond: density functional theory study

    K. M. Etmimi, M. A. Ojalah, A. M. Abotruma
    43802
    DOI: https://doi.org/10.5488/cmp.28.43802

  • Investigation of density of states and charge carrier mobility in amorphous semiconductors via time-of-flight photocurrent analysis

    F. Serdouk, A. Boumali, M. L. Benkhedir, Y. Goutal
    43801
    DOI: https://doi.org/10.5488/cmp.28.43801

  • Beyond conventional half-metals: gapless states and spin gapless semiconducting behavior in X2MnGa (X =Ti, Ir) Heusler compounds

    N. Bouteldja, N. Hacini, I. Ouadha, H. Rached
    33702
    DOI: https://doi.org/10.5488/cmp.28.33702

  • Phase stability and structural properties of the KxCa1-xN novel ferromagnetic alloy from first-principles

    K. Larbaoui, A. Lakdja, G. Bassou
    33603
    DOI: https://doi.org/10.5488/cmp.28.33603

  • The self-assembly behavior of a diblock copolymer/homopolymer induced by Janus nanorods

    Y. Q. Guo, J. Liu, H. R. He, N. Wu, J. J. Zhang
    33602
    DOI: https://doi.org/10.5488/cmp.28.33602

  • Replica RISM molecular solvation theory for electric double layer in nanoporous materials

    A. Kovalenko
    23602
    DOI: https://doi.org/10.5488/cmp.28.23602
1-25 of 37