Sofia
Calero Díaz
Eindhoven University of Technology
Eindhoven, HolandaPublicaciones en colaboración con investigadores/as de Eindhoven University of Technology (52)
2024
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A simulation study of linker vacancy distribution and its effect on UiO-66 stability
Microporous and Mesoporous Materials, Vol. 366
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Computing solubility and thermodynamic properties of H2O2 in water
Journal of Molecular Liquids, Vol. 401
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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
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The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation
Separation and Purification Technology, Vol. 339
2023
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Adsorption of Carbon Dioxide in Non-Löwenstein Zeolites
Chemistry of Materials, Vol. 35, Núm. 13, pp. 5222-5231
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Alcohol-based adsorption heat pumps using hydrophobic metal-organic frameworks
Journal of Materials Chemistry A, Vol. 12, Núm. 6, pp. 3434-3448
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Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
Separation and Purification Technology, Vol. 306
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An Efficient Strategy for Electroreduction Reactor Outlet Fractioning into Valuable Products
Industrial and Engineering Chemistry Research, Vol. 62, Núm. 22, pp. 8847-8863
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Effect of Zeolitic Imidazolate Framework Topology on the Purification of Hydrogen from Coke Oven Gas
ACS Sustainable Chemistry and Engineering, Vol. 11, Núm. 21, pp. 8020-8034
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Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study
Chemical Engineering Journal, Vol. 467
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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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How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields
Chemical Communications, Vol. 59, Núm. 31, pp. 4660-4663
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Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities
Molecular Physics
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On the Use of Water and Methanol with Zeolites for Heat Transfer
ACS Sustainable Chemistry and Engineering, Vol. 11, Núm. 11, pp. 4317-4328
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RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models
Molecular Simulation, Vol. 49, Núm. 9, pp. 893-953
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TAMOF-1 as a Versatile and Predictable Chiral Stationary Phase for the Resolution of Racemic Mixtures
ACS Applied Materials and Interfaces, Vol. 15, Núm. 33, pp. 39594-39605
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The Boost of Toluene Capture in UiO-66 Triggered by Structural Defects or Air Humidity
Journal of Physical Chemistry Letters, Vol. 14, Núm. 24, pp. 5618-5623
2022
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Adsorption of Linear Alcohols in Amorphous Activated Carbons: Implications for Energy Storage Applications
ACS Sustainable Chemistry and Engineering, Vol. 10, Núm. 20, pp. 6509-6520
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Challenges of modeling nanostructured materials for photocatalytic water splitting
Chemical Society Reviews
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Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66
Communications Chemistry, Vol. 5, Núm. 1