Computer Modelling

20 Items

All Items

  • 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

  • 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

  • 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

  • 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

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

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

  • 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

  • Scaling properties of diblock copolymers: dynamic simulations study

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

  • 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

  • Effect of arsenic doping on structural and electronic properties of MoSe2 monolayer: an ab initio study

    B. Bradji, M. L. Benkhedir
    43602
    DOI: https://doi.org/10.5488/cmp.27.43602

  • Consensus decision making on a complete graph: complex behaviour from simple assumptions

    P. Sarkanych, Yu. Sevinchan, M. Krasnytska, P. Romanczuk, Yu. Holovatch
    33801
    DOI: https://doi.org/10.5488/cmp.27.33801

  • Revisiting the Lee-Yang singularities in the four-dimensional Ising model: a tribute to the memory of Ralph Kenna

    J. J. Ruiz-Lorenzo
    33604
    DOI: https://doi.org/10.5488/cmp.27.33604

  • Differential geometry, a possible avenue for thermal ablation in oncology?

    A. Manapany, L. Didier, L. Moueddene, B. Berche, S. Fumeron
    33201
    DOI: https://doi.org/10.5488/cmp.27.33201

  • Molecular dynamics simulations of water-ethanol mixtures. I. Composition trends in thermodynamic properties

    D. Benavides Bautista, M. Aguilar, O. Pizio
    23201
    DOI: https://doi.org/10.5488/cmp.27.23201

  • The local structure, electronic and optical properties of Pb(Mg1/3Nb2/3)O3-PbTiO3: first-principles study

    M. Kovalenko, O. Bovgyra, V. Kapustianyk, O. Kozachenko
    23702
    DOI: https://doi.org/10.5488/cmp.27.23702