Sofia Calero

2025

Multiscale modeling of dimerization thermodynamics of formic acid

Wasik, D. O., Lasala, S. (Corresponding author), Herbinet, O., Samukov, K., Calero, S. & Vlugt, T. J. H. (Corresponding author-nrf), Jul 2025, In: Fluid Phase Equilibria. 594, 16 p., 114356.

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

Zhakisheva, B., Gutiérrez-Sevillano, J. J. (Corresponding author) & Calero, S. (Corresponding author), 1 Mar 2025, In: Microporous and Mesoporous Materials. 385, 8 p., 113480.

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6 Downloads (Pure)

2024

Adapted thermodynamical model for the prediction of adsorption in nanoporous materials

Stavarache, F., Luna-Triguero, A., Calero, S. & Vicent-Luna, J. M. (Corresponding author), 15 Sept 2024, In: Chemical Engineering Journal. 496, 12 p., 153480.

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1 Citation (Scopus)

31 Downloads (Pure)

Alcohol-based adsorption heat pumps using hydrophobic metal-organic frameworks

Madero-Castro, R. M., Luna-Triguero, A., González-Galán, C., Vicent-Luna, J. M. (Corresponding author) & Calero, S. (Corresponding author), 14 Feb 2024, In: Journal of Materials Chemistry A. 12, 6, p. 3434-3448 15 p.

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4 Citations (Scopus)

41 Downloads (Pure)

Approaching Molecular Mechanisms of Rare Events: Path Sampling Applied to NaCl Dissociation

Wilke, K., Tao, S., Lervik, A., Calero, S. & van Erp, T. S., 23 Jan 2024.

Research output: Contribution to conference › Poster

1 Downloads (Pure)

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

Acuna-Yeomans, E., Gutiérrez-Sevillano, J. J. (Corresponding author), Dubbeldam, D. & Calero, S. (Corresponding author), 15 Feb 2024, In: Microporous and Mesoporous Materials. 366, 9 p., 112922.

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4 Citations (Scopus)

60 Downloads (Pure)

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

González-Aguilera, L., Vicent-Luna, J. M., Tao, S., Calero, S., Madero-Castro, R. M., Raymundo-Piñero, E., Lu, X. (Corresponding author), Gutiérrez, M. C., Ferrer, M. L. (Corresponding author) & del Monte, F., 5 Nov 2024, In: Advanced Functional Materials. 34, 45, 15 p., 2406691.

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

Sharma, S., Baur, R., Rigutto, M., Zuidema, E., Agarwal, U., Calero, S., Dubbeldam, D. & Vlugt, T. J. H. (Corresponding author), Dec 2024, In: Entropy. 26, 12, 11 p., 1120.

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Computing solubility and thermodynamic properties of H2O2 in water

Saji, T., Vicent-Luna, J. M., Vlugt, T. J. H., Calero, S. (Corresponding author) & Bagheri, B. (Corresponding author), 1 May 2024, In: Journal of Molecular Liquids. 401, 11 p., 124530.

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2 Citations (Scopus)

135 Downloads (Pure)

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

Sanchez-Cano, G., Cristobal-Cueto, P., Saez, L., Lastra, A., Martin-Calvo, A., Gutiérrez-Sevillano, J. J., Calero, S., Rojas, S. (Corresponding author) & Horcajada, P. (Corresponding author), 21 Nov 2024, (Accepted/In press) In: Chem. XX, X

Research output: Contribution to journal › Article › Academic › peer-review

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

Acuna-Yeomans, E., Goosen, P. J., Gutierrez-Sevillano, J. J. (Corresponding author), Dubbeldam, D. & Calero, S. (Corresponding author), 7 Oct 2024, In: Journal of Materials Chemistry A. 12, 37, p. 25233-25243 11 p.

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1 Citation (Scopus)

8 Downloads (Pure)

Equivariant Parameter Sharing for Porous Crystalline Materials

Petković, M., Romero Marimon, P., Menkovski, V. & Calero, S., 16 Apr 2024, Advances in Intelligent Data Analysis XXII: 22nd International Symposium on Intelligent Data Analysis, IDA 2024, Stockholm, Sweden, April 24–26, 2024, Proceedings, Part I. Miliou, I., Piatkowski, N. & Papapetrou, P. (eds.). Cham: Springer, p. 129-140 12 p. (Lecture Notes in Computer Science (LNCS); vol. 14641).

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1 Citation (Scopus)

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Erratum: How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields (Chemical Communications (2023) 59 (4660–4663) DOI: 10.1039/D3CC00953J)

Pols, M., Brouwers, V. P. J., Calero, S. & Tao, S. (Corresponding author), 23 Feb 2024, In: Chemical Communications. 60, 20, p. 2816 1 p.

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

Petković, M., Vicent-Luna, J. M., Menkovski, V. & Calero, S. (Corresponding author), 16 Oct 2024, In: ACS Applied Materials and Interfaces. 16, 41, p. 56366–56375 10 p.

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

Karmakar, A. (Corresponding author), Santos, A. A. C. D., Pagliaricci, N., Pires, J., Batista, M., Alegria, E. C. B. A., Martin-Calvo, A., Gutiérrez-Sevillano, J. J., Calero, S., Guedes da Silva, M. F. C., Pettinari, R. & Pombeiro, A. J. L. (Corresponding author), 24 Apr 2024, In: ACS Applied Materials and Interfaces. 16, 16, p. 20626-20641 16 p.

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3 Citations (Scopus)

29 Downloads (Pure)

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

Dodoo, D., Merkling, P. J., Madero-Castro, R. M., Calero, S. (Corresponding author) & Gutiérrez-Sevillano, J. J. (Corresponding author), 12 Aug 2024, In: ACS Applied Energy Materials. 7, 15, p. 6488-6498 11 p.

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

van Heijst, J., Martin-Calvo, A. & Calero, S. (Corresponding author), 18 Dec 2024, In: Separation and Purification Technology. 350, 10 p., 127895.

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1 Citation (Scopus)

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

Chacón-García, A. J., Baldovi, H. G., Pols, M., Tao, S., Calero, S., Navalón, S., Vitorica-Yrezabal, I. J., Rodríguez-Diéguez, A., García, H. (Corresponding author), Horcajada, P. (Corresponding author) & Pérez, Y. (Corresponding author), Jul 2024, In: Solar RRL. 8, 14, 10 p., 2400250.

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1 Citation (Scopus)

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Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations

Pols, M., van Duin, A. C. T., Calero, S. (Corresponding author) & Tao, S. (Corresponding author), 7 Mar 2024, In: Journal of Physical Chemistry C. 128, 9, p. 4111-4118 8 p.

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1 Citation (Scopus)

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Molecular recognition-induced structural flexibility in ZIF-71

Farrando-Perez, J., Missyul, A., Martin-Calvo, A., Abreu-Jauregui, C., Ramirez-Cerezo, V., Daemen, L., Cheng, Y. Q., Ramirez-Cuesta, A. J., Calero, S., Carrillo-Carrion, C. & Silvestre-Albero, J. (Corresponding author), 14 Nov 2024, In: Journal of Materials Chemistry A. 12, 42, p. 28975-28984 10 p.

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

Sharma, S., Sleijfer, J. J., Op de Beek, J., van der Zeeuw, S., Zorzos, D., Lasala, S., Rigutto, M. S., Zuidema, E., Agarwal, U., Baur, R., Calero, S., Dubbeldam, D. & Vlugt, T. J. H. (Corresponding author), 3 Oct 2024, In: Journal of Physical Chemistry B. 128, 39, p. 9619-9629 11 p.

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1 Citation (Scopus)

15 Downloads (Pure)

RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

Ran, Y. A., Sharma, S., Balestra, S. R. G., Li, Z., Calero, S., Vlugt, T. J. H., Snurr, R. Q. & Dubbeldam, D. (Corresponding author), 14 Sept 2024, In: Journal of Chemical Physics. 161, 11, 15 p., 114106.

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2 Citations (Scopus)

10 Downloads (Pure)

Temperature-Dependent Chirality in Halide Perovskites

Pols, M. (Corresponding author), Brocks, G. H. L. A. (Corresponding author), Calero, S. (Corresponding author) & Tao, S. (Corresponding author), 8 Aug 2024, In: Journal of Physical Chemistry Letters. 15, 31, p. 8057-8064 8 p.

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3 Citations (Scopus)

28 Downloads (Pure)

The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation

Wasik, D. O., Vicent-Luna, J. M. (Corresponding author), Luna-Triguero, A., Dubbeldam, D., Vlugt, T. J. H. & Calero, S. (Corresponding author), 2 Jul 2024, In: Separation and Purification Technology. 339, 14 p., 126539.

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6 Citations (Scopus)

100 Downloads (Pure)

The Impact of Metal Centers in the M-MOF-74 Series on Formic Acid Production

Wasik, D. O., Vicent-Luna, J. M. (Corresponding author), Rezaie, S., Luna-Triguero, A., Vlugt, T. J. H. & Calero, S. (Corresponding author), 28 Aug 2024, In: ACS Applied Materials and Interfaces. 16, 34, p. 45006-45019 14 p.

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2 Citations (Scopus)

7 Downloads (Pure)

Understanding the role of open metal sites in MOFs for the efficient separation of benzene/cyclohexane mixtures

González-Galán, C., Madero-Castro, R. M., Luna-Triguero, A., Vicent-Luna, J. M. & Calero, S. (Corresponding author), 25 Nov 2024, In: Separation and Purification Technology. 348, 8 p., 127606.

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3 Citations (Scopus)

25 Downloads (Pure)

2023

Adsorption of Carbon Dioxide in Non-Löwenstein Zeolites

Romero-Marimon, P., Gutiérrez-Sevillano, J. J. (Corresponding author) & Calero, S. (Corresponding author), 11 Jul 2023, In: Chemistry of Materials. 35, 13, p. 5222-5231 10 p.

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6 Citations (Scopus)

28 Downloads (Pure)

Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption

Zhakisheva, B., Gutiérrez-Sevillano, J. J. (Corresponding author) & Calero, S. (Corresponding author), 1 Feb 2023, In: Separation and Purification Technology. 306, 9 p., 122564.

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8 Citations (Scopus)

92 Downloads (Pure)

An Efficient Strategy for Electroreduction Reactor Outlet Fractioning into Valuable Products

Bessa, M. C. N. (Corresponding author), Luna-Triguero, A., Vicent-Luna, J. M. (Corresponding author), Carmo, P. M. O. C., Tsampas, M. N., Ribeiro, A. M., Rodrigues, A. E., Calero, S. & Ferreira, A., 7 Jun 2023, In: Industrial and Engineering Chemistry Research. 62, 22, p. 8847-8863 17 p.

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2 Citations (Scopus)

37 Downloads (Pure)

Effect of Zeolitic Imidazolate Framework Topology on the Purification of Hydrogen from Coke Oven Gas

Huang, X., Martín-Calvo, A. (Corresponding author), Mulder, M. J. J., van Acht, S. C. J., Gutiérrez-Sevillano, J. J., Garcia-Navarro, J. C. & Calero, S., 29 May 2023, In: ACS Sustainable Chemistry and Engineering. 11, 21, p. 8020–8034 15 p.

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6 Citations (Scopus)

160 Downloads (Pure)

Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study

Wasik, D. O., Martín-Calvo, A., Gutiérrez-Sevillano, J. J., Dubbeldam, D., Vlugt, T. J. H. & Calero, S. (Corresponding author), 1 Jul 2023, In: Chemical Engineering Journal. 467, 13 p., 143432.

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12 Citations (Scopus)

108 Downloads (Pure)

Evaluation of ZIF-8 flexible force fields for structural and mechanical properties

Acuna-Yeomans, E., Gutierrez-Sevillano, J. J., Calero, S. (Corresponding author) & Dubbeldam, D. (Corresponding author), 15 Jan 2023, In: Microporous and Mesoporous Materials. 348, 9 p., 112406.

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9 Citations (Scopus)

206 Downloads (Pure)

How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields

Pols, M., Brouwers, V., Calero, S. & Tao, S. (Corresponding author), 22 Mar 2023, In: Chemical Communications, ChemComm. 59, 31, p. 4660-4663 4 p.

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13 Citations (Scopus)

52 Downloads (Pure)

Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities

Sharma, S., Rigutto, M. S., Baur, R., Agarwal, U., Zuidema, E., Balestra, S. R. G., Calero, S., Dubbeldam, D. & Vlugt, T. J. H. (Corresponding author), 17 Mar 2023, In: Molecular Physics. 121, 19-20, 18 p., e2183721.

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3 Citations (Scopus)

24 Downloads (Pure)

On the Use of Water and Methanol with Zeolites for Heat Transfer

Madero-Castro, R. M., Luna-Triguero, A., Sławek, A., Vicent-Luna, J. M. (Corresponding author) & Calero, S. (Corresponding author), 20 Mar 2023, In: ACS Sustainable Chemistry and Engineering. 11, 11, p. 4317–4328 12 p.

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3 Citations (Scopus)

109 Downloads (Pure)

RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

Sharma, S., Balestra, S. R. G., Baur, R., Agarwal, U., Zuidema, E., Rigutto, M. S., Calero, S., Vlugt, T. J. H. & Dubbeldam, D. (Corresponding author), 2023, In: Molecular Simulation. 49, 9, p. 893-953 61 p.

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17 Citations (Scopus)

606 Downloads (Pure)

TAMOF-1 as a Versatile and Predictable Chiral Stationary Phase for the Resolution of Racemic Mixtures

Núñez-Rico, J. L., Cabezas-Giménez, J., Lillo, V., Balestra, S. R. G., Galán-Mascarós, J. R. (Corresponding author), Calero, S. (Corresponding author) & Vidal-Ferran, A. (Corresponding author), 23 Aug 2023, In: ACS Applied Materials and Interfaces. 15, 33, p. 39594−39605 12 p.

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4 Citations (Scopus)

62 Downloads (Pure)

The Boost of Toluene Capture in UiO-66 Triggered by Structural Defects or Air Humidity

Jajko, G., Sevillano, J. J. G., Calero, S., Makowski, W. & Kozyra, P. (Corresponding author), 22 Jun 2023, In: Journal of Physical Chemistry Letters. 14, 24, p. 5618-5623 6 p.

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2022

Adsorption of Linear Alcohols in Amorphous Activated Carbons: Implications for Energy Storage Applications

Madero-Castro, R. M., Vicent-Luna, J. M. (Corresponding author), Peng, X. & Calero, S. (Corresponding author), 23 May 2022, In: ACS Sustainable Chemistry and Engineering. 10, 20, p. 6509-6520 12 p.

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9 Citations (Scopus)

218 Downloads (Pure)

Challenges of modeling nanostructured materials for photocatalytic water splitting

Samanta, B., Morales-García, Á. (Corresponding author), Illas, F., Goga, N. (Corresponding author), Anta, J. A. (Corresponding author), Calero, S., Bieberle-Hütter, A. (Corresponding author), Libisch, F. (Corresponding author), Muñoz-García, A. B. (Corresponding author), Pavone, M. (Corresponding author) & Caspary Toroker, M. (Corresponding author), 7 May 2022, In: Chemical Society Reviews. 51, 9, p. 3794-3818 25 p.

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99 Citations (Scopus)

196 Downloads (Pure)

Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

Jajko, G., Calero, S. (Corresponding author), Kozyra, P. (Corresponding author), Makowski, W., Sławek, A., Gil, B. & Gutiérrez-Sevillano, J. J. (Corresponding author), 7 Oct 2022, In: Communications Chemistry. 5, 1, 9 p., 120.

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19 Citations (Scopus)

47 Downloads (Pure)

Revisiting Vibrational Spectroscopy to Tackle the Chemistry of Zr₆O₈Metal-Organic Framework Nodes

Romero-Muñiz, I., Romero-Muñiz, C., del Castillo-Velilla, I., Marini, C., Calero, S., Zamora, F. (Corresponding author) & Platero-Prats, A. E. (Corresponding author), 15 Jun 2022, In: ACS Applied Materials and Interfaces. 14, 23, p. 27040-27047 8 p.

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23 Citations (Scopus)

47 Downloads (Pure)

Separation of Volatile Organic Compounds in TAMOF-1

González-Galán, C., de Fez-Febré, M., Giancola, S., González-Cobos, J., Vidal-Ferran, A., Galán-Mascarós, J. R. (Corresponding author), Balestra, S. R. G. (Corresponding author) & Calero, S. (Corresponding author), 13 Jul 2022, In: ACS Applied Materials and Interfaces. 14, 27, p. 30772-30785 14 p.

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3 Citations (Scopus)

79 Downloads (Pure)

Solubility of CO₂in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study

Wasik, D. O., Polat, H. M., Ramdin, M., Moultos, O. A., Calero, S. & Vlugt, T. J. H. (Corresponding author), 17 Nov 2022, In: Journal of Physical Chemistry C. 126, 45, p. 19424-19434 11 p.

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8 Citations (Scopus)

53 Downloads (Pure)

Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations

Ortiz-Roldan, J. M., Montero-Chacón, F., Garcia-Perez, E., Calero, S., Ruiz-Salvador, A. R. & Hamad, S. (Corresponding author), 2022, In: Advanced Composite Materials. 31, 5, p. 485-504 20 p.

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3 Citations (Scopus)

110 Downloads (Pure)

Transitioning from Ionic Liquids to Deep Eutectic Solvents

Zhang, H., Vicent-Luna, J. M., Tao, S., Calero, S., Jiménez Riobóo, R. J., Ferrer, M. L., del Monte, F. (Corresponding author) & Gutiérrez, M. C. (Corresponding author), 24 Jan 2022, In: ACS Sustainable Chemistry and Engineering. 10, 3, p. 1232-1245 14 p.

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30 Citations (Scopus)

397 Downloads (Pure)

Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis

Ortiz-Roldan, J. M., Balestra, S. R. G., Bueno-Perez, R., Calero, S., Garcia-Perez, E., Catlow, C. R. A. (Corresponding author), Ruiz-Salvador, A. R. (Corresponding author) & Hamad, S. (Corresponding author), 26 Oct 2022, In: Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences. 478, 2266, 21 p., 20220201.

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3 Citations (Scopus)

59 Downloads (Pure)

Water adsorption in ideal and defective UiO-66 structures

Jajko, G., Gutiérrez-Sevillano, J. J. (Corresponding author), Sławek, A., Szufla, M., Kozyra, P. (Corresponding author), Matoga, D., Makowski, W. & Calero, S. (Corresponding author), Jan 2022, In: Microporous and Mesoporous Materials. 330, 9 p., 111555.

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44 Citations (Scopus)

187 Downloads (Pure)

What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI₃

Pols, M., Hilpert, T., Filot, I. A. W., van Duin, A. C. T., Calero, S. (Corresponding author) & Tao, S. (Corresponding author), 14 Sept 2022, In: ACS Applied Materials and Interfaces. 14, 36, p. 40841-40850 10 p.

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32 Citations (Scopus)

67 Downloads (Pure)

2021

Carbon Dioxide Capture Enhanced by Pre-Adsorption of Water and Methanol in UiO-66

Jajko, G., Kozyra, P. (Corresponding author), Gutiérrez-Sevillano, J. J. (Corresponding author), Makowski, W. & Calero, S. (Corresponding author), 21 Oct 2021, In: Chemistry - A European Journal. 27, 59, p. 14653-14659 7 p.

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17 Citations (Scopus)

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Sofia Calero

Research output

Search results