Publications in collaboration with researchers from Delft University of Technology (11)

2024

  1. Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

    The journal of physical chemistry. B, Vol. 128, Núm. 39, pp. 9619-9629

2021

  1. In silico screening of zeolites for high-pressure hydrogen drying

    ACS Applied Materials and Interfaces, Vol. 13, Núm. 7, pp. 8383-8394

  2. Molecular Simulations of Adsorption and Diffusion in Crystalline Nanoporous Materials

    Materials and Energy (World Scientific), pp. 199-319

2020

  1. Molecular simulations of adsorption and diffusion in crystalline nanoporous materials

    Handbook Of Porous Materials: Synthesis, Properties, Modeling And Key Applications (In 4 Volumes) (World Scientific Publishing Co. Pte. Ltd.), pp. 199-319

2015

  1. Enantioselective adsorption in zeolites and metal-organic frameworks

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

2014

  1. Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 30, pp. 16060-16066

2013

  1. Toward a transferable set of charges to model zeolitic imidazolate frameworks: Combined experimental-theoretical research

    Journal of Physical Chemistry C, Vol. 117, Núm. 1, pp. 466-471

  2. Understanding adsorption of highly polar vapors on mesoporous MIL-100(Cr) and MIL-101(Cr): Experiments and molecular simulations

    Journal of Physical Chemistry C, Vol. 117, Núm. 15, pp. 7613-7622

2012

  1. Influence of force field parameters on computed diffusion coefficients of CO 2 in LTA-type zeolite

    Microporous and Mesoporous Materials, Vol. 158, pp. 64-76

2009

  1. Adsorption and diffusion of water, methanol, and ethanol in all-silica DD3R: Experiments and simulation

    Journal of Physical Chemistry C, Vol. 113, Núm. 32, pp. 14290-14301

  2. Identification of adsorption sites in Cu-BTC by experimentation and molecular simulation

    Langmuir, Vol. 25, Núm. 3, pp. 1725-1731