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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π-Complexation for olefin/paraffin separation using aluminosilicates
A. Luna-Triguero, A. Sławek, R. Sánchez-de-Armas, J. J. Gutiérrez-Sevillano, C. O. Ania, J. B. Parra, J. M. Vicent-Luna, S.Calero
Chem. Eng. J, 380, 122482-122482,2020

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Adsorption of Light Alcohols in a High Hydrophobic Metal Azolate Framework
R.M. Madero-Castro, J.M. Vicent-Luna, S. Calero
J. Phys. Chem. C, 123(39), 23987-23994,2019

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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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Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF‐6
A. Martin-Calvo, J.J. Gutierrez-Sevillano, D. Dubbeldam, S. Calero
Adv. Theory Simul, 1900112, 2019

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Acetylene Storage and Separation Using Metal–Organic Frameworks with Open Metal Sites
A. Luna-Triguero, J. M. Vicent-Luna, R. M. Madero-Castro, P. Gómez-Álvarez, S. Calero
ACS Appl. Mater. Interfaces, 11, 31499-31507, 2019

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