Publications (245)

2023

  1. Adsorption of Carbon Dioxide in Non-Löwenstein Zeolites

    Chemistry of Materials

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

    Separation and Purification Technology, Vol. 306

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

    Industrial and Engineering Chemistry Research

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

    Chemical Engineering Journal, Vol. 467

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

    Microporous and Mesoporous Materials, Vol. 348

  6. 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

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

    Molecular Physics

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

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

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

    Molecular Simulation

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

    ACS Applied Materials and Interfaces

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

    Journal of Physical Chemistry Letters, pp. 5618-5623

2022

  1. Challenges of modeling nanostructured materials for photocatalytic water splitting

    Chemical Society Reviews

  2. Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

    Communications Chemistry, Vol. 5, Núm. 1

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

    ACS Sustainable Chemistry and Engineering

  4. Revisiting Vibrational Spectroscopy to Tackle the Chemistry of Zr6O8Metal-Organic Framework Nodes

    ACS Applied Materials and Interfaces, Vol. 14, Núm. 23, pp. 27040-27047

  5. Separation of Volatile Organic Compounds in TAMOF-1

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

  6. Solubility of CO2in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study

    Journal of Physical Chemistry C, Vol. 126, Núm. 45, pp. 19424-19434

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

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

  8. Transitioning from Ionic Liquids to Deep Eutectic Solvents

    ACS Sustainable Chemistry and Engineering, Vol. 10, Núm. 3, pp. 1232-1245

  9. 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