Publicaciones en las que colabora con Sofia Calero Díaz (25)

2022

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

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

  2. 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

2015

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

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

2012

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

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

2010

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

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

2008

  1. 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

  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. Unraveling the argon adsorption processes in MFI-type zeolite

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

2007

  1. A computational method to characterize framework aluminum in aluminosilicates

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

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

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

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

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

  4. 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

  5. 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