Publications (232)

2023

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

    Microporous and Mesoporous Materials, Vol. 348

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

    Separation and Purification Technology, Vol. 306

2022

  1. Challenges of modeling nanostructured materials for photocatalytic water splitting

    Chemical Society Reviews

  2. What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI3

    ACS Applied Materials and Interfaces, Vol. 14, Núm. 36, pp. 40841-40850

  3. Water adsorption in ideal and defective UiO-66 structures

    Microporous and Mesoporous Materials, Vol. 330

  4. 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

  5. Transitioning from Ionic Liquids to Deep Eutectic Solvents

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

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

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

  7. 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

  8. Separation of Volatile Organic Compounds in TAMOF-1

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

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

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

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

    Communications Chemistry, Vol. 5, Núm. 1

2021

  1. Metastable Zr/Hf-MOFs: The hexagonal family of EHU-30 and their water-sorption induced structural transformation

    Inorganic Chemistry Frontiers, Vol. 8, Núm. 22, pp. 4767-4779

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

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

  3. High-throughput screening of metal – Organic frameworks for CO2 and CH4 separation in the presence of water

    Chemical Engineering Journal, Vol. 403

  4. Enhancing separation efficiency in European syngas industry by using zeolites

    Catalysis Today, Vol. 362, pp. 113-121

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

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

  6. EMIMBF4 in ternary liquid mixtures of water, dimethyl sulfoxide and acetonitrile as “tri-solvent-in-salt” electrolytes for high-performance supercapacitors operating at -70 °C

    Energy Storage Materials, Vol. 40, pp. 368-385

  7. Carbon Dioxide Capture Enhanced by Pre-Adsorption of Water and Methanol in UiO-66

    Chemistry - A European Journal, Vol. 27, Núm. 59, pp. 14653-14659

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

    ACS Sustainable Chemistry and Engineering