Publicaciones en colaboración con investigadores/as de Eindhoven University of Technology (57)

2024

  1. A simulation study of linker vacancy distribution and its effect on UiO-66 stability

    Microporous and Mesoporous Materials, Vol. 366

  2. Computing solubility and thermodynamic properties of H2O2 in water

    Journal of Molecular Liquids, Vol. 401

  3. Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations

    Journal of Physical Chemistry C, Vol. 128, Núm. 9, pp. 4111-4118

  4. The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation

    Separation and Purification Technology, Vol. 339

2023

  1. Adsorption of Carbon Dioxide in Non-Löwenstein Zeolites

    Chemistry of Materials, Vol. 35, Núm. 13, pp. 5222-5231

  2. Alcohol-based adsorption heat pumps using hydrophobic metal-organic frameworks

    Journal of Materials Chemistry A, Vol. 12, Núm. 6, pp. 3434-3448

  3. Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption

    Separation and Purification Technology, Vol. 306

  4. An Efficient Strategy for Electroreduction Reactor Outlet Fractioning into Valuable Products

    Industrial and Engineering Chemistry Research, Vol. 62, Núm. 22, pp. 8847-8863

  5. Effect of Zeolitic Imidazolate Framework Topology on the Purification of Hydrogen from Coke Oven Gas

    ACS Sustainable Chemistry and Engineering, Vol. 11, Núm. 21, pp. 8020-8034

  6. Enhanced hydrogen storage in gold-doped carbon nanotubes: A first-principles study

    Chemical Engineering Journal, Vol. 476

  7. Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study

    Chemical Engineering Journal, Vol. 467

  8. Evaluation of ZIF-8 flexible force fields for structural and mechanical properties

    Microporous and Mesoporous Materials, Vol. 348

  9. Guest-induced structural deformation in Cu-based metal-organic framework upon hydrocarbon adsorption

    Microporous and Mesoporous Materials, Vol. 360

  10. How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields

    Chemical Communications, Vol. 59, Núm. 31, pp. 4660-4663

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

    Molecular Physics

  12. On the Use of Water and Methanol with Zeolites for Heat Transfer

    ACS Sustainable Chemistry and Engineering, Vol. 11, Núm. 11, pp. 4317-4328

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

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

  14. 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

  15. The Boost of Toluene Capture in UiO-66 Triggered by Structural Defects or Air Humidity

    Journal of Physical Chemistry Letters, Vol. 14, Núm. 24, pp. 5618-5623

2022

  1. Adsorption of Linear Alcohols in Amorphous Activated Carbons: Implications for Energy Storage Applications

    ACS Sustainable Chemistry and Engineering, Vol. 10, Núm. 20, pp. 6509-6520