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)

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


Molecular Sieves for the Separation of Hydrogen Isotopes
J. Perez-Carbajo, J.B. Parra, C.O. Ania, P.J. Merkling, S.Calero
ACS Appl. Mater. Interfaces, 11 (20), 18833-18840


Adsorption and diffusion of benzene in Mg-MOF-74 with open metal sites
A. Liu, X. Peng, Q. Jin, S. K. Jain, J. M. Vicent-Luna, S. Calero, D. Zhao
ACS Appl. Mater. Interfaces, 11,4686-4700, 2019


Intermediate states approach for adsorption studies in flexible metal-organic frameworks
J. Rogacka, F. Formalik, A. Luna-Triguero, L. Firlej, B. Kuchta, S. Calero
Phys. Chem. Chem. Phys., 21, 3294-3303, 2019


Diffusion Patterns in Zeolite MFI: The Cation Effect
J. Perez-Carbajo, D. Dubbeldam, S. Calero, and P. J. Merkling
J. Phys. Chem. C, 122, 51 (29274-29284), 2018


Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74
T. M. Becker, A. Luna-Triguero, J. M.Vicent-Luna, L. C. Lin, D. Dubbeldam, S. Calero and T. J. H. Vlugt
Phys. Chem. Chem. Phys., 20, (28848-28859), 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