Sofia
Calero Díaz
University of Amsterdam
Ámsterdam, HolandaPublikationen in Zusammenarbeit mit Forschern von University of Amsterdam (86)
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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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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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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Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities
Molecular Physics
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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
2021
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Modifying the hydrophobic nature of MAF-6
Separation and Purification Technology, Vol. 277
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Molecular Simulations of Adsorption and Diffusion in Crystalline Nanoporous Materials
Materials and Energy (World Scientific), pp. 199-319
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New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves
Journal of Chemical Information and Modeling, Vol. 61, Núm. 8, pp. 3752-3757
2020
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Molecular simulations of adsorption and diffusion in crystalline nanoporous materials
Handbook Of Porous Materials: Synthesis, Properties, Modeling And Key Applications (In 4 Volumes) (World Scientific Publishing Co. Pte. Ltd.), pp. 199-319
2019
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Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials
Advanced Theory and Simulations, Vol. 2, Núm. 11
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Highlights of (bio-)chemical tools and visualization software for computational science
Current Opinion in Chemical Engineering, Vol. 23, pp. 1-13
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Improving Ammonia Production Using Zeolites
Journal of Physical Chemistry C, Vol. 123, Núm. 30, pp. 18475-18481
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Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF-6
Advanced Theory and Simulations, Vol. 2, Núm. 11
2018
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Adsorption equilibrium of nitrogen dioxide in porous materials
Physical Chemistry Chemical Physics, Vol. 20, Núm. 6, pp. 4189-4199
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Diffusion Patterns in Zeolite MFI: The Cation Effect
Journal of Physical Chemistry C, Vol. 122, Núm. 51, pp. 29274-29284
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Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74
Physical Chemistry Chemical Physics, Vol. 20, Núm. 45, pp. 28848-28859
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iRASPA: GPU-accelerated visualization software for materials scientists
Molecular Simulation, Vol. 44, Núm. 8, pp. 653-676
2017
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Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74
ChemistrySelect, Vol. 2, Núm. 2, pp. 665-672
2016
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Aqueous Solutions of Ionic Liquids: Microscopic Assembly
ChemPhysChem, Vol. 17, Núm. 3, pp. 380-386