
Sofía
Calero Díaz
Catedrático/a de Universidad
Publications (232)
2023
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Evaluation of ZIF-8 flexible force fields for structural and mechanical properties
Microporous and Mesoporous Materials, Vol. 348
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Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
Separation and Purification Technology, Vol. 306
2022
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Challenges of modeling nanostructured materials for photocatalytic water splitting
Chemical Society Reviews
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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
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Water adsorption in ideal and defective UiO-66 structures
Microporous and Mesoporous Materials, Vol. 330
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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
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Transitioning from Ionic Liquids to Deep Eutectic Solvents
ACS Sustainable Chemistry and Engineering, Vol. 10, Núm. 3, pp. 1232-1245
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Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations
Advanced Composite Materials, Vol. 31, Núm. 5, pp. 485-504
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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
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Separation of Volatile Organic Compounds in TAMOF-1
ACS Applied Materials and Interfaces, Vol. 14, Núm. 27, pp. 30772-30785
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Revisiting Vibrational Spectroscopy to Tackle the Chemistry of Zr6O8Metal-Organic Framework Nodes
ACS Applied Materials and Interfaces, Vol. 14, Núm. 23, pp. 27040-27047
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Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66
Communications Chemistry, Vol. 5, Núm. 1
2021
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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
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In silico screening of zeolites for high-pressure hydrogen drying
ACS Applied Materials and Interfaces, Vol. 13, Núm. 7, pp. 8383-8394
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High-throughput screening of metal – Organic frameworks for CO2 and CH4 separation in the presence of water
Chemical Engineering Journal, Vol. 403
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Enhancing separation efficiency in European syngas industry by using zeolites
Catalysis Today, Vol. 362, pp. 113-121
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Effect of diol isomer/water mixtures on the stability of Zn-MOF-74
Dalton Transactions, Vol. 50, Núm. 5, pp. 1808-1815
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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
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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
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Adsorption of Linear Alcohols in Amorphous Activated Carbons: Implications for Energy Storage Applications
ACS Sustainable Chemistry and Engineering