RASPA molecular simulation software is published under open access terms in Mol. Sim.





iRASPA: GPU-accelerated visualization software for materials scientists is published under open access terms in Mol. Sim. iRASPA is available in App Store. Gallery Now available for Linux (Alpha version)





Desing, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials is published under open access terms in ADVANCED THEORY AND SIMULATIONS

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Nanostructured materials for technological applications

Group Leader: Prof. Sofía Calero

The Group is settled in the Physical Chemistry Division of the Department of Physical, Chemical, and Natural Systems of the University Pablo de Olavide.

Our research interests focus on the study and the design of multifunctional nanostructured materials and complex molecules. Using molecular simulations we provide sound basis for the development of new multifunctional materials. We are interested on processes that combined with some kind of control at the molecular level will have far reaching implications, both in basic science and in technological applications.

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If you are interested in joining the group as a post-doc or PhD student, please contact us

Recent Publications

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Modifying the hydrophobic nature of MAF-6
J.J. Gutiérrez-Sevillano, A. Martin-Calvo, D. Dubbeldam, S. Calero
Sep. Purif. Technol., 27, 119422, 2021

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The role of hydrogen bonding in the dehydration of bioalcohols in hydrophobic pervaporation membranes
R.M. Madero-Castro, S. Calero, A.O. Yazaydin
J. Mol. Liq., 340, 117297, 2021

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Carbon dioxide capture enhanced by pre-adsorption of water and methanol in UiO-66
G. Jajko, P. Kozyra, J.J. Gutiérrez-Sevillano, W. Makowski, S. Calero
Chem. Eur. J.

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Effect of Diol Isomers/Water Mixtures on the Stability of Zn-MOF74
C. González-Galán, S.R.G. Balestra, A. Luna-Triguero, R.M. Madero-Castro, A.P. Zadarenko, S. Calero
Dalton Trans., 50, 1808-1815

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Impact of Small Adsorbates in the Vibrational Spectra of Mg- and Zn-MOF-74 Revealed by First-Principles Calculations
C. González-Galán, A. Luna-Triguero, J.M. Vicent-Luna, A. P. Zaderenko, A. Sławek, R. Sánchez-de-Armas, S.Calero
ACS Appl. Mater. Interfaces, 12(49), 54980-54990, 2020

Covers

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Inside Cover: Homochiral Metal–Organic Frameworks for Enantioselective Separations in Liquid Chromatography
M. Nieves Corella-Ochoa, Jesús B. Tapia, Heather N. Rubin, Vanesa Lillo, Jesús González-Cobos, José Luis Núñez-Rico, Salvador R.G. Balestra, Neyvis Almora-Barrios, Marina Lledós, Arnau Güell-Bara, Juanjo Cabezas-Giménez, Eduardo C. Escudero-Adán, Anton Vidal-Ferran, Sofía Calero, Melissa Reynolds, Carlos Martí-Gastaldo, José Ramón Galán-Mascarós
J. Am. Chem. Soc., xx, xxxxx-xxxxx,2019

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Inside Cover: Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior
J. M. Vicent-Luna, J. M. Ortiz-Roldan, S. Hamad, R. Tena-Zaera, S. Calero, J. A. Anta
ChemPhysChem, 17 (2449), 2016

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Inside Cover: Aqueous Solutions of Ionic Liquids: Microscopic Assembly
J. M. Vicent-Luna, D. Dubbeldam, P. Gómez-Álvarez, S. Calero
Chemphyschem, 17 (329), 2016