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

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.

Group Picture

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

Recent Publications


Effect of Light Gases in the Ethane/Ethylene Separation Using Zeolitic Imidazolate Frameworks
F. D. Lahoz-Martín, A. Martín-Calvo, J. J. Guitiérrez-Sevillano, S. Calero
J. Phys. Chem. C., 122 (8637-8646), 2018


Unravelling the Influence of Carbon Dioxide on the Adsorptive Recovery of Butanol from Fermentation Broth using ITQ-29 and ZIF-8
A. Martin-Calvo, S. Van der Perre, B. Claessens, S. Calero, J. F. M. Denayer
Phys. Chem. Chem. Phys., 20 (9957-9964), 2018


Adsorption Equilibrium of Nitrogen Dioxide in Porous Materials
I. Matito-Martos, A. Rahbari, A. Martin-Calvo, D. Dubbeldam, T. J. H. Vlugt, S. Calero
Phys. Chem. Chem. Phys., 20 (4189-4199), 2018


Influence of Flexibility on the Separation of Chiral Isomers in the STW-Type Zeolite
R. Bueno-Perez, S. R. G. Balestra,M. Camblor, J. G. Min, S. B. Hong, P. Merkling, S. Calero
Chem. Eur. J, 24 (4121-4132), 2018


Micelle Formation in Aqueous Solutions of Room Temperature Ionic Liquids: A Molecular Dynamics Study
J.M. Vicent-Luna, J.M. Romero-Enrique, S. Calero, J.A. Anta
J. Phys. Chem. B, 121 (8348-8358), 2017



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


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