Publications (285) Sofia Calero Díaz publications View referenced research data.

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2025

  1. Anion-rich solvation structures in high entropy aqueous electrolytes for supercapacitors with enlarged potential windows and superior rate capabilities

    Journal of Materials Chemistry A, Vol. 13, Núm. 37, pp. 31421-31434

  2. Chiral Phonons in 2D Halide Perovskites

    Nano Letters, Vol. 25, Núm. 25, pp. 10003-10009

  3. EVALUATING ADSORPTION KINETICS OF ENDOSULFAN ON NATURAL AND SYNTHETIC ADSORBENTS: A COMPARATIVE STUDY

    Journal of Animal and Plant Sciences, Vol. 35, Núm. 2, pp. 429-444

  4. Evaluating Simulation Accuracy for the Prediction of MFI-Zeolite Phase Transitions

    Journal of Physical Chemistry C, Vol. 129, Núm. 24, pp. 11111-11122

  5. Implementation of energy and force grids in molecular simulations of porous materials

    Molecular Physics

  6. Machine Learning-Based Predictions of Henry Coefficients for Long-Chain Alkanes in One-Dimensional Zeolites: Application to Hydroisomerization

    Journal of Physical Chemistry C, Vol. 129, Núm. 40, pp. 18234-18249

  7. Matching pure and mixture isotherms using an invertible autoencoder

    Molecular Physics

  8. Modeling nitric oxide and its dimer: force field development and thermodynamics of dimerization

    Physical Chemistry Chemical Physics, Vol. 27, Núm. 25, pp. 13662-13674

  9. Multiscale modeling of dimerization thermodynamics of formic acid

    Fluid Phase Equilibria, Vol. 594

  10. NaCl Dissociation Explored Through Predictive Power Path Sampling Analysis

    Journal of Chemical Theory and Computation, Vol. 21, Núm. 9, pp. 4604-4614

  11. Review of group contribution methods for prediction of thermodynamic properties of long-chain hydrocarbons

    Molecular Physics

  12. Second-order group contribution method for Tc, Pc, ω, ∆G0f , ∆H0f and liquid densities of linear and branched alkanes

    Molecular Physics

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

    Nature Communications , Vol. 16, Núm. 1

  14. Symmetry-informed graph neural networks for carbon dioxide isotherm and adsorption prediction in aluminum-substituted zeolites

    Journal of Materials Chemistry A

  15. TAMOF-1 for capture and separation of the main flue gas components

    Journal of Materials Chemistry A, Vol. 13, Núm. 22, pp. 16879-16892

  16. The RASPA2024 workshop in Delft, The Netherlands

    Molecular Physics

  17. 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