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


Zeolites for CO2-CO-O2 Separation to Obtain CO2-Neutral Fuels
J. Perez-Carbajo, I. Matito-Martos, S. R. G. Balestra, M. N. Tsampas, M. C. M. van de Sanden, J. A. Delgado, V. I. Agueda, P. J. Merkling, S. Calero
ACS Appl. Mater. Interfaces, 10 (20512-20520), 2018


Identifying Zeolite Topologies for Storage and Release of Hydrogen
A. Martin-Calvo, J. J. Gutiérrez-Sevillano, I. Matito-Martos, T. J. H. Vlugt, S. Calero
J. Phys. Chem. C, 122 (12485-12493), 2018


Olefin Purification Using Metal Organic Frameworks with Open Metal Sites
A. Luna-Triguero, J.M. Vicent-Luna, A. Poursaeidesfahani, T.J.H. Vlugt, R. Sánchez-de-Armas, P. Gómez-Álvarez, S. Calero
ACS Appl. Mater. Interfaces, 10 (16911-16917), 2018


Phase Transition Induced by Gas Adsorption in Metal‐Organic Frameworks
A. Luna‐Triguero, J.M. Vicent‐Luna, S. Calero
Chem. Eur. J., 24 (8530-8534), 2018


Molecular Dynamics Analysis of Charge Transport in Ionic‐Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations
J.M. Vicent‐Luna, E. Azaceta, S. Hamad, J.M. Ortiz‐Roldán, R. Tena‐Zaera, S. Calero, J.A. Anta
ChemPhysChem., 19 (1665-1673), 2018



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