Background
Dr. J. Aragó (b. 1983, Valencia) is currently a Ramon-y-Cajal Research Fellow at the Institute for Molecular Science (ICMol) of the University of Valencia (Spain). Dr. J. Aragó obtained his PhD with academic honours in 2012 at the ICMol under the supervision of Profs. Enrique Ortí and Pedro M. Viruela. Upon graduation, he continued working for one year in his PhD group as a post-doctoral researcher and, then, moved in September 2013 to the University of Warwick (United Kingdom) for a post-doctoral stay at the group of Prof. A. Troisi after being awarded the prestigious Marie Curie Intra-European Fellowship (IEF). Once back to the ICMol in 2016, he was awarded the JdC-Incorporación Fellowship and, in 2018, the highly competitive Ramon-y-Cajal Fellowship.
Research interests
Dr. J. Aragó is interested in the theoretical characterization of the structural, electronic, self-assembly and energy/charge transport properties of electroactive/photoactive molecular systems with special relevance in the field of organic electronics. In particular, he is mainly focused on the intimate relationship between molecular organization and functionality (e.g., exciton transport) which is of utter importance for the design and development of enhanced (supra)molecular materials for the next generation of optoelectronic devices. His three main research lines are: 1) Modelling of weakly-bonded supramolecular systems, 2) Exciton/charge transport in (supra)molecular materials and 3) Computational modelling of plastic-degrading enzymes. The development of these research lines has allowed Dr. J. Aragó to acquire a considerable expertise in the application of classical and quantum computational techniques for the accurate description of electroactive (supra)molecular materials and biological systems.
Publications
Calbo, J; Sancho-García, JC; Ortí, E; Aragó, J
"
DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes"
J. Comput. Chem. 38 2017
| 10.1002/jcc.24835
Calbo, J; Viruela, R; Aragó, J; Ortí, E
"
Theoretical insights into the structural, electronic and optical properties of benzotrithiophene-based hole-transporting materials"
Theor. Chem. Acc. 136 73 2017
| 10.1007/s00214-017-2100-4
García-Benito, I; Zimmermann, I; Urieta-Mora, J; Aragó, J; Molina-Ontoria, A; Ortí, E; Martín, N; Nazeeruddin, MK
"
Isomerism effect on the photovoltaic properties of benzotrithiophene-based hole-transporting materials"
J. Mater. Chem. A 5 2017
| 10.1039/c7ta00997f
Garrido, M; Calbo, J; Rodríguez-Pérez, L; Aragó, J; Ortí, E; Herranz, MA; Martín, N
"
Non-covalent graphene nanobuds from mono- and tripodal binding motifs"
Chem. Commun. 53 2017
| 10.1039/c7cc07836f
Szalóki, G; Croué, V; Carré, V; Aubriet, F; Alévêque, O; Levillain, E; Allain, M; Aragó, J; Ortí, E; Goeb, S; Sallé, M
"
Controlling the Host-Guest Interaction Mode through a Redox Stimulus"
Angew. Chem.-Int. Edit. 56 2017
| 10.1002/anie.201709483
Zimmermann, I; Urieta-Mora, J; Gratia, P; Arago, J; Grancini, G; Molina-Ontoria, A; Ortí, E; Martín, N; Nazeeruddin, MK
"
High-Efficiency Perovskite Solar Cells Using Molecularly Engineered, Thiophene-Rich, Hole-Transporting Materials: Influence of Alkyl Chain Length on Power Conversion Efficiency"
Adv. Energy Mater. 7 1601674 2017
| 10.1002/aenm.201601674
Total: 6
