Publikationen in Zusammenarbeit mit Forschern von Eindhoven University of Technology (12)

2024

  1. RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

    Journal of Chemical Physics, Vol. 161, Núm. 11

2023

  1. Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities

    Molecular Physics, Vol. 121, Núm. 19-20

  2. RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

    Molecular Simulation, Vol. 49, Núm. 9, pp. 893-953

  3. TAMOF-1 as a Versatile and Predictable Chiral Stationary Phase for the Resolution of Racemic Mixtures

    ACS Applied Materials and Interfaces, Vol. 15, Núm. 33, pp. 39594-39605

2022

  1. Separation of Volatile Organic Compounds in TAMOF-1

    ACS Applied Materials and Interfaces, Vol. 14, Núm. 27, pp. 30772-30785

  2. Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principles

    Journal of Chemical Information and Modeling, Vol. 62, Núm. 24, pp. 6423-6435

  3. 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

2021

  1. Effect of diol isomer/water mixtures on the stability of Zn-MOF-74

    Dalton Transactions, Vol. 50, Núm. 5, pp. 1808-1815

2020

  1. Effect of lattice shrinking on the migration of water within zeolite LTA

    Microporous and Mesoporous Materials, Vol. 293

  2. Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites

    Journal of Materials Chemistry A, Vol. 8, Núm. 23, pp. 11824-11836

2019

  1. Homochiral Metal-Organic Frameworks for Enantioselective Separations in Liquid Chromatography

    Journal of the American Chemical Society, Vol. 141, Núm. 36, pp. 14306-14316

2018

  1. Zeolites for CO2-CO-O2 Separation to Obtain CO2-Neutral Fuels

    ACS Applied Materials and Interfaces, Vol. 10, Núm. 24, pp. 20512-20520