Postdoctoral researcher


José Manuel Vicent Luna obtained his degree in physics in the University of Córdoba (Spain) and his master degree in Science and Technology of Colloids and Interphases in the University Pablo de Olavide, Seville (Spain). In 2018 and in the same institution, he obtained his Ph.D degree (with the highest honor at UPO) in molecular simulation of ionic liquids and porous materials for energy-related applications. Until the beginning of 2019, he worked as post-doc researcher in same group when he obtained a fellowship to carry out a five months post-doctoral research stay in the Faculdade de Engenharia da Universidade do Porto, Laboratory of Separation and Reaction Engineering (Portugal).

Vicent joined our group in September 2019 and his work focuses on the study of perovskites solar cells via classical Molecular Dynamics (MD) and Density Functional based Tight Binding (DFTB) methods.

Since september 2021, Vicent has been working as an teaching assistant for a BOOST project on the redesign of a Challenge Based Learning  “Advanced Materials Modelling using Multiscale Methods (3MQ110)”. His work involves the coordination and redesign of the applications of classical methods in CBL projects in the course.

Selected Publications: # equal contribution, * corresponding author  

  1. S. Raaijmakers, M. Pols, J. M. Vicent-Luna*, S. Tao*, A Reparameterized Density Functional Tight-Binding Method for Engineering phase-stable CsPbX3 Perovskites, arXiv:2110.15827, 2021.
  2. J.M. Vicent-Luna, S Apergi, S Tao, Efficient Computation of Structural and Electronic Properties of Halide Perovskites Using Density Functional Tight Binding: GFN1-xTB Method, J. Chem. Inf. Model. (2021).
  3. J. Jiang, J. M. Vicent-Luna, S. Tao, The Role of Solvents in the Formation of Methylammonium Lead Triiodide PerovskiteJournal of Energy Chemistry, 2021.
  4. M. Pols, J.M. Vicent-Luna, I. Filot, A.C.T. van Duin, S. Tao, Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study, J. Phys. Chem. Lett. 12, 5519(2021).
  5. A. Caiazzo, K. Datta, J. Jiang, M. C. Gélvez-Rueda, J. Li, R. Ollearo, J. M. Vicent-Luna, S. Tao, F. C. Grozema, M. M. Wienk,R. A. J. Janssen, Effect of Co-Solvents on the Crystallization and Phase Distribution of Mixed-Dimensional Perovskites, Effect of Co‐Solvents on the Crystallization and Phase Distribution of Mixed‐Dimensional Perovskites, Advanced Energy Materials, (2021).
  6. N. López-Salas, J. M. Vicent-Luna, E. Posada, S. Imberti, R. M. Madero-Castro, S. Calero, C. O. Ania, R. J. Jiménez-Rioboó, M. C. Gutiérrez, M. L. Ferrer, F. del Monte, Further Extending the Dilution Range of the “solvent-in-DES” Regime upon the Replacement of Water by an Organic Solvent with Hydrogen Bond Capabilities. ACS Sustainable Chem. Eng., 8 (12120-12131), 2020. //
  7. S. R. G. Balestra#,   J. M. Vicent-Luna#,   S. Calero,   S. Tao  and  J. A. Anta, Efficient Modelling of Ion Structure and Dynamics in Inorganic Metal Halide Perovskites. J. Mater. Chem. A, 8, 11824-11836 (2020). //
  8. C. González-Galán, A. Luna-Triguero, J. M. Vicent-Luna,* A. P. Zaderenko, A. Sławek, R. Sánchez-de-Armas, S. Calero, S.* Exploiting the π-bonding for the Separation of Benzene and Cyclohexane in Zeolites. Chem. Eng. J., 398 (125678), 2020. //
  9. A. Luna-Triguero, J. M. Vicent-Luna, T. M. Jansman, G. Zafeiropoulos, M. N. Tsampas, M. C. M. van de Sanden, H. N. Akse, S. Calero, Enhancing Separation Efficiency in European Syngas Industry by Using Zeolites. Catal. Today, 362(113-121), 2020. //
  10. X. Peng,# J. M. Vicent-Luna,# Q. Jin. Separation of CF4/N2, C2F6/N2, and SF6/N2 Mixtures in Amorphous Activated Carbons using Molecular Simulations. ACS Appl. Mater. Interfaces, 12 (20044-20055), 2020. //
  11. I. Matito-Martos, A. Martín-Calvo, J. B. Parra, C. Ania, J. M. Vicent-Luna,* S. Calero,* Role of Hydrogen Bonding in the Capture and Storage of Ammonia in Zeolites. Chem. Eng. J., 387 (124062), 2020. //
  12. X. Peng,# J. M. Vicent-Luna,# S. Jain, Q. Jin, J. K. Singh, Computational Study of the Effect of Functional Groups on Water Adsorption in Mesoporous Carbons: Implications for Gas Adsorption. ACS Appl. Nano. Mater., 2 (7103-7113), 2019. //  
  13. N. López-Salas,# J. M. Vicent-Luna,# S. Imberti, E. Posada, M. J. Roldán, J. A. Anta, S. R. G. Balestra, R. M. Madero-Castro, S. Calero, R. J. Jiménez-Rioboó, M. C. Gutiérrez, M. L. Ferrer, F. del Monte, Looking at the “Water-in-Deep-Eutectic-Solvent” System: A dilution Range for High Performance Eutectics. ACS Sustainable Chem. Eng., 7 (17565-17573), 2019. //
  14. R. M. Madero-Castro, J. M. Vicent-Luna,* S. Calero,* Adsorption of Light Alcohols in a High Hydrophobic Metal Azolate Framework. J. Phys. Chem. C, 123 (23987-23994), 2019. //
  15. A. Luna-Triguero, A. Slawek, R. Sánchez-de-Armas, J. J. Gutiérrez-Sevillano, C. O. Ania, J. B. Parra, J. M. Vicent-Luna*, and S. Calero*, π-Complexation for Olefin/Paraffin Separation using Aluminosilicates. Chem. Eng. J, 380, 122482, 2019. //
  16. A. Luna-Triguero#, J. M. Vicent-Luna#, R. M. Madero-Castro, P. Gómez-Álvarez, and S. Calero, Acetylene Storage and Separation using Metal-Organic Frameworks with Open Metal Sites. ACS Appl. Mater. Interfaces, 11, 31499-31507, 2019. //
  17. A. Luna-Triguero, A. Slawek, H. Huinink, T. J. H. Vlugt, A. Poursaeidesfahani, J. M. Vicent-Luna*, and S. Calero*, Enhancing the Water Capacity in Zr-based Metal-Organic Framework for Heat Pump and Atmospheric Water Generator Applications. ACS Appl. Nano. Mater., 2, 3050-3059, 2019. //
  18. J. M. Vicent-Luna, J. J. Gutiérrez-Sevillano, S. Hamad, J. A. Anta, and S Calero, Role of Ionic Liquid [EMIM]+[SCN] in the Adsorption and Diffusion of Gases in Metal-Organic Frameworks. ACS Appl. Mater. Interfaces, 10, 29694-29704, 2018. //
  19. A. Sławek#, J. M. Vicent-Luna#, B.  Marszałek, B. Gil, R. E. Morris, W. Makowski, and S. Calero, Gate-Opening Mechanism of Hydrophilic-Hydrophobic Metal-Organic Frameworks: Molecular Simulations and Quasi-Equilibrated Desorption. Chem. Mater., 30, 5116-5127, 2018. //
  20. A. Luna-Triguero#, J. M. Vicent-Luna#, A. Poursaeidesfahani, T. J. H. Vlugt, R. Sánchez-de-Armas, P. Gómez-Álvarez, and S. Calero, Improving Olefin Purification using Metal Organic Frameworks with Open Metal Sites. ACS Appl. Mater. Interfaces, 10, 16911-16917, 2018. //
  21. A. Luna-Triguero, J. M. Vicent-Luna*, and S. Calero*, Phase Transition Induced by Gas Adsorption in Metal‐Organic Frameworks. Chem. Eur. J., 24, 8530-8534, 2018. //
  22. J. M. Vicent-Luna, J. M.; E. Azaceta, S. Hamad, J. M Ortiz-Roldan, R. Tena-Zaera, S. Calero, and J. A. Anta, Molecular Dynamics Analysis of Charge Transport in Ionic-Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations. ChemPhysChem, 19, 1665-1673, 2018. //
  23. J. M. Vicent-Luna, J. M. Romero-Enrique, S Calero, and J. A. Anta, Micelle Formation in Aqueous Solutions of Room Temperature Ionic Liquids: A Molecular Dynamics Study. J. Phys. Chem. B, 121, 8348-8358, 2017. // 
  24. J. M. Vicent-Luna#, A. Luna-Triguero#, and S. Calero, Storage and Separation of Carbon Dioxide and Methane in Hydrated Covalent Organic Frameworks. J. Phys. Chem. C, 120, 23756-23762, 2016. //

For full list of publications, please visit //