Publications by the researcher in collaboration with Sofía Calero Díaz (25)


  1. Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis

    Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 478, Núm. 2266

  2. Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations

    Advanced Composite Materials, Vol. 31, Núm. 5, pp. 485-504


  1. Thermostructural behaviour of Ni-Cr materials: Modelling of bulk and nanoparticle systems

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 24, pp. 15912-15920


  1. Understanding gas-induced structural deformation of ZIF-8

    Journal of Physical Chemistry Letters, Vol. 3, Núm. 9, pp. 1159-1164


  1. A simulation study of hydrogen in metal-organic frameworks

    Adsorption Science and Technology, Vol. 28, Núm. 8-9, pp. 823-835


  1. Unraveling the argon adsorption processes in MFI-type zeolite

    Journal of Physical Chemistry C, Vol. 112, Núm. 27, pp. 9976-9979

  2. Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks

    Physical Chemistry Chemical Physics, Vol. 10, Núm. 47, pp. 7085-7091

  3. Computing the heat of adsorption using molecular simulations: The effect of strong Coulombic interactions

    Journal of Chemical Theory and Computation, Vol. 4, Núm. 7, pp. 1107-1118


  1. Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study

    Journal of Physical Chemistry C, Vol. 111, Núm. 28, pp. 10419-10426

  2. Incorporating the loading dependence of the maxwell-stefan diffusivity in the modeling of CH4 and CO2 permeation across zeolite membranes

    Industrial and Engineering Chemistry Research, Vol. 46, Núm. 10, pp. 2974-2986

  3. A simulation study of alkanes in Linde Type A zeolites

    Adsorption Science and Technology, Vol. 25, Núm. 6, pp. 417-427

  4. A computational study of CO2, N2, and CH4 adsorption in zeolites

    Adsorption, Vol. 13, Núm. 5-6, pp. 469-476

  5. A computational method to characterize framework aluminum in aluminosilicates

    Angewandte Chemie - International Edition, Vol. 46, Núm. 1-2, pp. 276-278