Sofia Calero

2018

iRASPA: GPU-accelerated visualization software for materials scientists

Dubbeldam, D., Calero, S. & Vlugt, T. J. H., 24 May 2018, In: Molecular Simulation. 44, 8, p. 653-676 24 p.

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

Open Access

Molecular Dynamics Analysis of Charge Transport in Ionic-Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations

Vicent-Luna, J. M., Azaceta, E., Hamad, S., Ortiz-Roldán, J. M., Tena-Zaera, R., Calero, S. & Anta, J. A. (Corresponding author), 5 Jul 2018, In: ChemPhysChem. 19, 13, p. 1665-1673 9 p.

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

25 Citations (Scopus)

Phase Transition Induced by Gas Adsorption in Metal-Organic Frameworks

Luna-Triguero, A., Vicent-Luna, J. M. & Calero, S., 18 Jun 2018, In: Chemistry : A European Journal. 24, 34, p. 8530-8534 5 p.

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

15 Citations (Scopus)

Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74

Becker, T. M., Luna-Triguero, A., Vicent-Luna, J. M., Lin, L. C., Dubbeldam, D., Calero, S. & Vlugt, T. J. H., 2018, In: Physical Chemistry Chemical Physics. 20, 45, p. 28848-28859 12 p.

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

19 Citations (Scopus)

Real Sociedad Española de Química Prizes 2018

Jimenez-Barbero, J., Miranda, M. A., Yanez, M., Calero, S., Casado, J., Gimeno, M. C., Ribas, X., Castellanos, C. M. A., Fernandez-Tejada, A., Montenegro, J., Romero-Nieto, C. & Suero, M. G., 26 Nov 2018, In: Angewandte Chemie - International Edition. 57, 48, p. 15639-15640 2 p.

Research output: Contribution to journal › Comment/Letter to the editor › Academic › peer-review

Role of Ionic Liquid [EMIM]⁺[SCN]^- in the Adsorption and Diffusion of Gases in Metal-Organic Frameworks

Vicent-Luna, J. M., Gutiérrez-Sevillano, J. J., Hamad, S., Anta, J. & Calero, S., 2018, In: ACS Applied Materials and Interfaces. 10, 35, p. 29694-29704 11 p.

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

48 Citations (Scopus)

Stepped Propane Adsorption in Pure-Silica ITW Zeolite

Min, J. G., Luna-Triguero, A., Byun, Y., Balestra, S. R. G., Vicent-Luna, J. M., Calero, S., Hong, S. B. & Camblor, M. A., 24 Apr 2018, In: Langmuir. 34, 16, p. 4774-4779 6 p.

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

12 Citations (Scopus)

The Si-Ge substitutional series in the chiral STW zeolite structure type

Rigo, R. T., Balestra, S. R. G., Hamad, S., Bueno-Perez, R., Ruiz-Salvador, A. R., Calero, S. & Camblor, M. A., 21 Aug 2018, In: Journal of Materials Chemistry A. 6, 31, p. 15110-15122 13 p.

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

34 Citations (Scopus)

Unravelling the influence of carbon dioxide on the adsorptive recovery of butanol from fermentation broth using ITQ-29 and ZIF-8

Martin-Calvo, A., Van Der Perre, S., Claessens, B., Calero, S. & Denayer, J. F. M., 21 Apr 2018, In: Physical Chemistry Chemical Physics. 20, 15, p. 9957-9964 8 p.

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

18 Citations (Scopus)

Zeolites for CO₂-CO-O₂ separation to obtain CO₂-neutral fuels

Perez-Carbajo, J., Matito-Martos, I., Balestra, S. R. G., Tsampas, M. N., van de Sanden, M. C. M., Delgado, J. A., Águeda, V. I., Merkling, P. J. & Calero, S., 20 Jun 2018, In: ACS Applied Materials & Interfaces. 10, 24, p. 20512-20520 9 p.

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

32 Citations (Scopus)

2017

Adsorptive process design for the separation of hexane isomers using zeolites

Luna-Triguero, A., Gómez-Álvarez, P. & Calero, S., Feb 2017, In: Physical Chemistry Chemical Physics. 19, 7, p. 5037-5042 6 p.

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

29 Citations (Scopus)

Adsorptive separation of ethane and ethylene using IsoReticular Metal-Organic Frameworks

Lahoz-Martín, F. D., Calero, S., Gutiérrez-Sevillano, J. J. & Martin-Calvo, A., Aug 2017, In: Microporous and Mesoporous Materials. 248, p. 40-45 6 p.

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

22 Citations (Scopus)

Cadmium–BINOL Metal–Organic Framework for the Separation of Alcohol Isomers

Bueno-Perez, R., Merkling, P. J., Gómez-Álvarez, P. & Calero, S., 18 Jan 2017, In: Chemistry : A European Journal. 23, 4, p. 874-885 12 p.

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

Open Access

10 Citations (Scopus)

Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74

Luna-Triguero, A., Vicent-Luna, J. M., Becker, T. M., Vlugt, T. J. H., Dubbeldam, D., Gómez-Álvarez, P. & Calero, S., 2017, In: ChemistrySelect. 2, 2, p. 665-672 8 p.

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

20 Citations (Scopus)

Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited

Gómez-Álvarez, P., Ruiz-Salvador, A. R., Hamad, S. & Calero, S., 2017, In: Journal of Physical Chemistry C. 121, 8, p. 4462-4470 9 p.

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

20 Citations (Scopus)

Micelle Formation in Aqueous Solutions of Room Temperature Ionic Liquids: A Molecular Dynamics Study

Vicent-Luna, J. M., Romero-Enrique, J. M., Calero, S. & Anta, J. A., 7 Sept 2017, In: Journal of Physical Chemistry B. 121, 35, p. 8348-8358 11 p.

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

44 Citations (Scopus)

Olefin/Paraffin Separation in Open Metal Site Cu-BTC Metal-Organic Framework

Luna-Triguero, A., Vicent-Luna, J. M., Gómez-Álvarez, P. & Calero, S., 9 Feb 2017, In: Journal of Physical Chemistry C. 121, 5, p. 3126-3132 7 p.

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

40 Citations (Scopus)

On the molecular mechanisms for the H₂/CO₂ separation performance of zeolite imidazolate framework two-layered membranes

Cacho-Bailo, F., Matito-Martos, I., Perez-Carbajo, J., Etxeberría-Benavides, M., Karvan, O., Sebastián, V., Calero, S., Téllez, C. & Coronas, J., 1 Jul 2017, In: Chemical Science. 8, 1, p. 325-333 9 p.

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

Open Access

95 Citations (Scopus)

Ordering of n-Alkanes Adsorbed in the Micropores of AlPO₄-5: A Combined Molecular Simulations and Quasi-Equilibrated Thermodesorption Study

Sławek, A., Vicent-Luna, J. M., Marszałek, B., Makowski, W. & Calero, S., 16 Nov 2017, In: Journal of Physical Chemistry C. 121, 45, p. 25292-25302 11 p.

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

18 Citations (Scopus)

Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: Band gap tuning Via iron substitutions

Aziz, A., Ruiz-Salvador, A. R., Hernández, N. C., Calero, S., Hamad, S. & Grau-Crespo, R., 2017, In: Journal of Materials Chemistry A. 5, 23, p. 11894-11904 11 p.

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

Open Access

108 Citations (Scopus)

Quasi-Equilibrated Thermodesorption Combined with Molecular Simulation for Adsorption and Separation of Hexane Isomers in Zeolites MFI and MEL

Sławek, A., Vicent-Luna, J. M., Marszałek, B., Makowski, W. & Calero, S., 7 Sept 2017, In: Journal of Physical Chemistry C. 121, 35, p. 19226-19238 13 p.

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

12 Citations (Scopus)

Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series

Rodríguez-Albelo, L. M., López-Maya, E., Hamad, S., Ruiz-Salvador, A. R., Calero, S. & Navarro, J. A. R., 15 Feb 2017, In: Nature Communications. 8, 10 p., 14457.

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

Open Access

146 Citations (Scopus)

Tuning the separation properties of zeolitic imidazolate framework core-shell structures: Via post-synthetic modification

Sánchez-Laínez, J., Veiga, A., Zornoza, B., Balestra, S. R. G., Hamad, S., Ruiz-Salvador, A. R., Calero, S., Téllez, C. & Coronas, J., 2017, In: Journal of Materials Chemistry A. 5, 48, p. 25601-25608 8 p.

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

64 Citations (Scopus)

2016

Adsorption of n-Alkanes in MFI and MEL: Quasi-Equilibrated Thermodesorption Combined with Molecular Simulations

Sławek, A., Vicent-Luna, J. M., Marszałek, B., Balestra, S. R. G., Makowski, W. & Calero, S., 10 Nov 2016, In: Journal of Physical Chemistry C. 120, 44, p. 25338-25350 13 p.

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

20 Citations (Scopus)

Aqueous Solutions of Ionic Liquids: Microscopic Assembly

Vicent-Luna, J. M., Dubbeldam, D., Gómez-Álvarez, P. & Calero, S., 3 Feb 2016, In: ChemPhysChem. 17, 3, p. 380-386 7 p.

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

17 Citations (Scopus)

Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts

Gómez-Álvarez, P., Hamad, S., Haranczyk, M., Rabdel Ruiz-Salvador, A. & Calero, S., 7 Jan 2016, In: Dalton Transactions. 45, 1, p. 216-225 10 p.

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

Computing bubble-points of CO₂/CH₄ gas mixtures in ionic liquids from Monte Carlo simulations

Ramdin, M., Balaji, S. P., Vicent-Luna, J. M., Torres-Knoop, A., Chen, Q., Dubbeldam, D., Calero, S., de Loos, T. W. & Vlugt, T. J. H., 25 Jun 2016, In: Fluid Phase Equilibria. 418, p. 100-107 8 p.

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

9 Citations (Scopus)

Controlling thermal expansion: A metal-organic frameworks route

Balestra, S. R. G., Bueno-Perez, R., Hamad, S., Dubbeldam, D., Ruiz-Salvador, A. R. & Calero, S., 22 Nov 2016, In: Chemistry of Materials. 28, 22, p. 8296-8304 9 p.

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

53 Citations (Scopus)

Critical Role of Dynamic Flexibility in Ge-Containing Zeolites: Impact on Diffusion

Gutiérrez-Sevillano, J. J., Calero, S., Hamad, S., Grau-Crespo, R., Rey, F., Valencia, S., Palomino, M., Balestra, S. R. G. & Ruiz-Salvador, A. R., 11 Jul 2016, In: Chemistry : A European Journal. 22, 29, p. 10036-10043 8 p.

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

Open Access

21 Citations (Scopus)

Frontispiece: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Grau-Crespo, R., Aziz, A., Collins, A. W., Crespo-Otero, R., Hernández, N. C., Rodriguez-Albelo, L. M., Ruiz-Salvador, A. R., Calero, S. & Hamad, S., 23 Dec 2016, In: Angewandte Chemie - International Edition. 55, 52, 1 p.

Research output: Contribution to journal › Comment/Letter to the editor › Academic › peer-review

3 Citations (Scopus)

Highly Selective Zeolite Topologies for Flue Gas Separation

Gómez-Álvarez, P. & Calero, S., 2016, In: Chemistry : A European Journal. 22, 52, p. 18705-18708 4 p.

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

19 Citations (Scopus)

Impact of the Nature of Exchangeable Cations on LTA-Type Zeolite Hydration

Gómez-Álvarez, P., Perez-Carbajo, J., Balestra, S. R. G. & Calero, S., 13 Oct 2016, In: Journal of Physical Chemistry C. 120, 40, p. 23254-23261 8 p.

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

20 Citations (Scopus)

Inside Cover: Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior (ChemPhysChem 16/2016)

Vicent-Luna, J. M., Ortiz-Roldan, J. M., Hamad, S., Tena-Zaera, R., Calero, S. & Anta, J. A., 18 Aug 2016, In: ChemPhysChem. 17, 16, p. 2449-2449 1 p.

Research output: Contribution to journal › Comment/Letter to the editor › Academic › peer-review

9 Citations (Scopus)

Inside Cover: Aqueous Solutions of Ionic Liquids: Microscopic Assembly (ChemPhysChem 3/2016)

Vicent-Luna, J. M., Dubbeldam, D., Gómez-Álvarez, P. & Calero, S., 1 Feb 2016, In: ChemPhysChem. 17, 3, p. 329-329 1 p.

Research output: Contribution to journal › Article › Academic

Liquid self-diffusion of H₂O and DMF molecules in Co-MOF-74: Molecular dynamics simulations and dielectric spectroscopy studies

Bermúdez-García, J. M., Vicent-Luna, J. M., Yáñez-Vilar, S., Hamad, S., Sánchez-Andújar, M., Castro-García, S., Calero, S. & Señarís-Rodríguez, M. A., 2016, In: Physical Chemistry Chemical Physics. 18, 29, p. 19605-19612 8 p.

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

Open Access

26 Citations (Scopus)

Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Grau-Crespo, R., Aziz, A., Collins, A. W., Crespo-Otero, R., Hernández, N. C., Rodriguez-Albelo, L. M., Ruiz-Salvador, A. R., Calero, S. & Hamad, S., 23 Dec 2016, In: Angewandte Chemie - International Edition. 55, 52, p. 16012-16016 5 p.

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

Open Access

70 Citations (Scopus)

Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior

Vicent-Luna, J. M., Ortiz-Roldan, J. M., Hamad, S., Tena-Zaera, R., Calero, S. & Anta, J. A., 18 Aug 2016, In: ChemPhysChem. 17, 16, p. 2473-2481 9 p.

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

22 Citations (Scopus)

RASPA: Molecular simulation software for adsorption and diffusion in flexible nanoporous materials

Dubbeldam, D., Calero, S., Ellis, D. E. & Snurr, R. Q., 2016, In: Molecular Simulation. 42, 2, p. 81-101 21 p.

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

Open Access

1465 Citations (Scopus)

Solubilities of CO₂, CH₄, C₂H₆, and SO₂ in ionic liquids and Selexol from Monte Carlo simulations

Ramdin, M., Chen, Q., Balaji, S. P., Vicent-Luna, J. M., Torres-Knoop, A., Dubbeldam, D., Calero, S., de Loos, T. W. & Vlugt, T. J. H., Jul 2016, In: Journal of Computational Science. 15, p. 74-80 7 p.

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

34 Citations (Scopus)

Storage and Separation of Carbon Dioxide and Methane in Hydrated Covalent Organic Frameworks

Vicent-Luna, J. M., Luna-Triguero, A. & Calero, S., 20 Oct 2016, In: Journal of Physical Chemistry C. 120, 41, p. 23756-23762 7 p.

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

47 Citations (Scopus)

2015

Atomic charges for modeling metal-organic frameworks: Why and how

Hamad, S., Balestra, S. R. G., Bueno-Perez, R., Calero, S. & Ruiz-Salvador, A. R., Mar 2015, In: Journal of Solid State Chemistry. 223, p. 144-151 8 p.

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

50 Citations (Scopus)

Design and development of a controlled pressure/temperature set-up for in situ studies of solid-gas processes and reactions in a synchrotron X-ray powder diffraction station

Salas-Colera, E., Muñoz-Noval, Á., Heyman, C., Ania, C. O., Parra, J. B., García-Granda, S., Calero, S., Rubio-Zuazo, J. & Castro, G. R., 1 Jan 2015, In: Journal of Synchrotron Radiation. 22, 1, p. 42-48 7 p.

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

10 Citations (Scopus)

Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis

Hamad, S., Hernandez, N. C., Aziz, A., Ruiz-Salvador, A. R., Calero, S. & Grau-Crespo, R., 2015, In: Journal of Materials Chemistry A. 3, 46, p. 23458-23465 8 p.

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

Open Access

75 Citations (Scopus)

Enantioselective adsorption in zeolites and metal-organic frameworks

Bueno-Perez, R., Martin-Calvo, A., Gomez-Alvarez, P., Gutierrez-Sevillano, J.-J., Merkling, P., Vlugt, T., van Erp, T. S., Dubbeldam, D. & Calero, S., 22 Mar 2015, In: Abstracts of Papers of the American Chemical Society. 249

Research output: Contribution to journal › Meeting Abstract › Academic

Entropic separations of mixtures of aromatics by selective face-to-face molecular stacking in one-dimensional channels of metal-organic frameworks and zeolites

Torres-Knoop, A., Balestra, S. R. G., Krishna, R., Calero, S. & Dubbeldam, D., 11 Dec 2015, In: ChemPhysChem. 16, 3, p. 532-535 4 p.

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

18 Citations (Scopus)

Insights into the adsorption of water and small alcohols on the open-metal sites of Cu-BTC via molecular simulation

Calero, S. & Gómez-Álvarez, P., 8 Jan 2015, In: Journal of Physical Chemistry C. 119, 1, p. 467-472 6 p.

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

25 Citations (Scopus)

Insights into the microscopic behaviour of nanoconfined water: Host structure and thermal effects

Gómez-Álvarez, P. & Calero, S., 14 Jan 2015, In: CrystEngComm. 17, 2, p. 412-421 10 p.

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

16 Citations (Scopus)

Molecular dynamics simulations of organohalide perovskite precursors: Solvent effects in the formation of perovskite solar cells

Gutierrez-Sevillano, J. J., Ahmad, S., Calero, S. & Anta, J. A., 30 Jul 2015, In: Physical Chemistry Chemical Physics. 17, 35, p. 22770-22777 8 p.

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

38 Citations (Scopus)

On the performance of FAU and MFI zeolites for the adsorptive removal of a series of volatile organic compounds from air using molecular simulation

Calero, S. & Gómez-Álvarez, P., 3 Sept 2015, In: Physical Chemistry Chemical Physics. 17, 39, p. 26451-26455 5 p.

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

30 Citations (Scopus)

Selective adsorption of water from mixtures with 1-alcohols by exploitation of molecular packing effects in CuBTC

Gutiérrez-Sevillano, J. J., Calero, S. & Krishna, R., 19 Feb 2015, In: Journal of Physical Chemistry C. 119, 7, p. 3658-3666 9 p.

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

30 Citations (Scopus)

Sofia Calero

Research output

Search results