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
Aragó, J; Ortí, E; Sancho-García, JC
"
Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions"
J. Chem. Theory Comput. 9 2013
| 10.1021/ct4003527
Brunetti, FG; Isla, H; Aragó, J; Ortí, E; Pérez, EM; Martín, N
"
Exploiting Multivalent Nanoparticles for the Supramolecular Functionalization of Graphene with a Nonplanar Recognition Motif"
Chem.-Eur. J. 19 2013
| 10.1002/chem.201301102
Calbo, J; Aragó, J; Ortí, E
"
Theoretical study of the benzoquinone-tetrathiafulvalene-benzoquinone triad in neutral and oxidized/reduced states"
Theor. Chem. Acc. 132 1330 2013
| 10.1007/s00214-013-1330-3
Calbo, J; Aragó, J; Otón, F; Lloveras, V; Mas-Torrent, M; Vidal-Gancedo, J; Veciana, J; Rovira, C; Ortí, E
"
Tetrathiafulvalene-Based Mixed-Valence Acceptor-Donor-Acceptor Triads: A Joint Theoretical and Experimental Approach"
Chem.-Eur. J. 19 2013
| 10.1002/chem.201302910
Costa, RD; Aragó, J; Ortí, E; Pappenfus, TM; Mann, KR; Matczyszyn, K; Samoc, M; Zafra, JL; Navarrete, JTL; Casado, J
"
Impact of the Synergistic Collaboration of Oligothiophene Bridges and Ruthenium Complexes on the Optical Properties of Dumbbell-Shaped Compounds"
Chem.-Eur. J. 19 2013
| 10.1002/chem.201202456
García, F; Aragó, J; Viruela, R; Ortí, E; Sánchez, L
"
A bis(triazole)benzamide receptor for the complexation of halide anions and neutral carboxylic acid guests. Guest-controlled topicity and self-assembly"
Org. Biomol. Chem. 11 2013
| 10.1039/c2ob26797g
Sancho-García, JC; Aragó, J; Ortí, E; Olivier, Y
"
Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods"
J. Chem. Phys. 138 204304 2013
| 10.1063/1.4806436
Total: 7
