The Molecular Material Theoretical Chemistry (MolMatTC) group is mainly focused on the theoretical characterization of electroactive molecular systems with relevance in the field of molecular electronics. We make use of the state-of-the-art quantum chemistry methods to characterize the structural, electronic, and redox properties at molecular scale as well as the self-assembly properties of the molecular entities to give rise to functional supramolecular materials. We seek to establish valuable relationships between the (supra)molecular structure and the ultimate functional property (optical response, chirality, exciton/charge transport). An in-depth knowledge of such relationships is required to design novel electronic and optoelectronic devices with improved features.
Selected five publications:
1) R. D. Costa, E. Ortí, H. J. Bolink, F. Monti, G. Accorsi, N. Armaroli, Angew. Chem. Int. Ed. 2012, 51, 8178.
2) A. Pertegás, D. Tordera, J.J. Serrano-Pérez, E. Ortí, H.J. Bolink, J. Am. Chem. Soc. 2013, 135, 18008.
3) J. Guilleme, M. J. Mayoral, J. Calbo, J. Aragó, P. M. Viruela, E. Ortí, T. Torres, D. González-Rodríguez, Angew. Chem. Int. Ed. 2015, 54, 2543-2547
4) J. Calbo, E. Ortí, J.C. Sancho-Garcia and J. Aragó J. Chem. Theory Comput. 2015, 11, 932-939
5) I. Zimmermann, J. Urieta-Mora, P. Gratia, J. Aragó, A. Molina-Ontoria, E. Ortí, N. Martín, Md. K. Nazeeruddin Adv. Energy Mater. 2017, 6, 1601674