Molecular Materials and Theoretical Chemistry Group
University of Valencia
PI: Dr. Juan Aragó
Research
The Molecular Material Theoretical Chemistry (MolMatTC) group is mainly focused on the computational modelling of electro/photoactive (supra)molecular materials relevant for the field of organic electronics. We have also extended our targeted systems to metal and covalent organic frameworks (MOFs and COFs, respectively).
In our group, we make use of the state-of-the-art quantum and classical computational techniques to characterize the structural, electronic, optical and redox properties at molecular scale as well as the self-assembly and energy/charge transport properties at supramolecular level. In particular, we seek to gain insight into the intimate relationship between molecular structure, organization and functionality (e.g., exciton/charge transport), which is of utter importance for the design and development of enhanced (supra)molecular materials for the next generation of optoelectronic devices.
The MolMatTC group is also extending its boundaries to biological systems and we have initiated a novel and promising research line about enzymatic plastic biodegradation.
Members
Coordinator
Dr. Juan Aragó March (Ramon y Cajal Postdoctoral Researcher)
Other Members
Dr. Enrique Ortí (Full Professor)
Dr. Joaquín Calvo (Assistant Professor)
Jesús Cerdá (PhD Student)
Azahara Doncel-Giménez (PhD Student)
Selected Publications
Decoding the Consequences of Increasing the Size of Selff-Assembling Tricarboxamides on Chiral Amplification. E. E. Greciano, J. Calbo, J. Buendía, J. Cerdá, J. Aragó, E. Ortí, L. Sánchez, J. Am. Chem. Soc. 2019, 141, 7463-7472
Breathing-Dependent Redox Activity in a Tetrathiafulvalene-Based Metal−Organic Framework. M. Souto, J. Romero, J. Calbo, I.J. Vitórica-Yrezábal, J.L. Zafra, J. Casado, E. Ortí, A. Walsh, G. Mínguez-Espallargas, J. Am. Chem. Soc. 2018, 140, 10562-10569
High-Efficiency Perovskite Solar Cells using Molecularly-Engineered, Thiophene-Rich, Hole-Transporting Materials: Influence of Alkyl Chain Length on Power Conversion Efficiency. I. Zimmermann, J. Urieta-Mora, P. Gratia, J. Aragó, G. Grancini, A. Molina-Ontoria, E. Ortí, N. Mart, Adv. Energy Mater. 2017, 7, 1601674
Highly Stable Red-Light-Emitting Electrochemical Cells. C.D. Ertl, C. Momblona, A. Pertegás, J.M. Junquera-Hernández, M.-G. La-Placa, A. Prescimone, E. Ortí, J. Am. Chem. Soc. 2017, 139, 3237-3248
Regimes of Exciton Transport in Molecular Crystals in the Presence of Dynamic Disorder. J. Aragó, A. Troisi, Adv. Funct. Mater. 2016, 26, 2316-2325