Publications (271) Sofia Calero Díaz publications View referenced research data.

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2025

  1. Multiscale modeling of dimerization thermodynamics of formic acid

    Fluid Phase Equilibria, Vol. 594

  2. Selective adsorption of CO2 in TAMOF-1 for the separation of CO2/CH4 gas mixtures

    Nature Communications , Vol. 16, Núm. 1

  3. The effect of cations on the ammonia synthesis reaction under the confinement in FAU zeolites

    Microporous and Mesoporous Materials, Vol. 385

2024

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

    Microporous and Mesoporous Materials, Vol. 366

  2. Adapted thermodynamical model for the prediction of adsorption in nanoporous materials

    Chemical Engineering Journal, Vol. 496

  3. Balancing the Co-Solvent Content in High Entropy Aqueous Electrolytes to Obtain 2.2 V Symmetric Supercapacitors

    Advanced Functional Materials, Vol. 34, Núm. 45

  4. Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

    Entropy, Vol. 26, Núm. 12

  5. Computing solubility and thermodynamic properties of H2O2 in water

    Journal of Molecular Liquids, Vol. 401

  6. Drinking water purification using metal-organic frameworks: Removal of disinfection by-products

    Chem

  7. Effect of water loading on the stability of pristine and defective UiO-66

    Journal of Materials Chemistry A, Vol. 12, Núm. 37, pp. 25233-25243

  8. Equivariant Parameter Sharing for Porous Crystalline Materials

    Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

  9. Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminum-Substituted Zeolites

    ACS Applied Materials and Interfaces

  10. Halogen-Decorated Metal-Organic Frameworks for Efficient and Selective CO2 Capture, Separation, and Chemical Fixation with Epoxides under Mild Conditions

    ACS Applied Materials and Interfaces

  11. High Selectivity and Adsorption Capacity of Cation-Exchanged Zeolites for Biogas, Syngas, and Flue Gas Separation in a Pressure Swing Adsorption Unit

    ACS Applied Energy Materials, Vol. 7, Núm. 15, pp. 6488-6498

  12. Hydrogen recovery from steam methane reforming using the ITQ-12 zeolite

    Separation and Purification Technology, Vol. 350

  13. Improving the Water Resistance of Bi-Based Perovskite-Inspired Materials for Vapor-Phase Photocatalytic Overall Water Splitting

    Solar RRL, Vol. 8, Núm. 14

  14. 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

  15. Molecular recognition-induced structural flexibility in ZIF-71

    Journal of Materials Chemistry A, Vol. 12, Núm. 42, pp. 28975-28984

  16. Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

    The journal of physical chemistry. B, Vol. 128, Núm. 39, pp. 9619-9629

  17. 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