Publications (232)


  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