Computer Modelling

31 Items

All Items

  • 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

  • How does ethane wet different substrates?

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

  • Surfactant solutions confined in homogeneous and Janus-like slits

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

  • Symmetric mixtures in slit-like pores with selective walls

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

  • 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

  • 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

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

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

  • 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

  • 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

  • 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

  • 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

  • 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

  • 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

  • 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

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

    A. Kovalenko
    23602
    DOI: https://doi.org/10.5488/cmp.28.23602

  • Effective and asymptotic scaling in a one-dimensional billiard problem

    T. Holovatch, Yu. Kozitsky, K. Pilorz, Yu. Holovatch
    23401
    DOI: https://doi.org/10.5488/cmp.28.23401

  • Excluded volume effect of surfactant ligands on the shape of nascent nanocrystal

    A. Baumketner, D. Anokhin, Ya. Patsahan
    23801
    DOI: https://doi.org/10.5488/cmp.28.23801

  • Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study

    T. Bryk, O. Bakai, A. P. Seitsonen
    23301
    DOI: https://doi.org/10.5488/cmp.28.23301

  • On the temperature, pressure and composition effects in the properties of water-methanol mixtures. I. Density, excess mixing volume and enthalpy,  and self-diffusion coefficients from molecular dynamics simulations

    M. Cruz Sanchez, V. Trejos Montoya, O. Pizio
    13602
    DOI: https://doi.org/10.5488/cmp.28.13602

  • Scaling properties of diblock copolymers: dynamic simulations study

    K. Haydukivska
    13301
    DOI: https://doi.org/10.5488/cmp.28.13301

  • Theoretical study of thermoelectric properties of CeIr4P12 filled skutterudite for energy conversion

    M. Bouchenaki, L. I. Karaouzène, B. N. Brahmi, M. Kaid Slimane
    13701
    DOI: https://doi.org/10.5488/cmp.28.13701
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