NANOMATERIALS FOR EMERGENT TECHNOLOGIES
Description
Which chemical compounds exhibit the best magnetic or electron transport properties? The analysis through electronic structure methods provides an accurate understanding of the physical basis of these properties. The most promising molecular materials can include organic radicals, coordination compounds and 2D or 3D materials, that are technologically interesting due to their energy transfer, electronic and magnetic properties, in the search of multifunctional and switchable materials. Computational studies are extremely helpful to implement experiments with appealing targets to be synthesized.
IQTC GROUPS + RESEARCHERS
• Computational Materials Science Laboratory: Carme Sousa
• Electronic Structure: Eliseo Ruiz, Santiago Álvarez, Jordi Cirera, Silvia Gómez
• Electronic Structure and Symmetry: Pere Alemany, Miquel Llunell
• Structure of Molecular Materials: Mercè Deumal, Maria Fumanal, Fernando Mota, Jordi Ribas
• Theoretical and Computational Organic Chemistry: Josep Maria Bofill, Iberio Moreira
• ChemInFlow: Josep Puigmartí, Albert Cortijos, Alessandro Sorrenti
• Supramolecular Active Materials Laboratory: Mohit Kumar
Highlight Publications
J. M. Bofill, J. Ribas-Ariño, R. Valero, G. Albareda, I. de P. R. Moreira, W. Quapp. Chem. Eur. J. 25 (2019) 1152-1164.
C. Sousa, M. Alías, A. Domingo, C. de Graaf.
Chem. Eur. J. 25 (2019) 1152-1164.
T. Francese, F. Mota, M. Deumal, J. J. Novoa, R. W. A. Havenith, R. Broer, J. Ribas- Arino.
Cryst. Growth Des., 19 (2019) 2329.
A. Macia Escatllar, T. Lazaukas, S. M. Woodley, S. T. Bromley.
ACS Earth Space Chem., 3 (2019) 2390-2403.
A. Carreras, E. Bernuz, X. Marugan, M. Llunell, P. Alemany.
Chem. Eur. J. 25 (2019) 673-691.
K. S. Pedersen, K. R. Meihaus, A. Rogalev, F. Wilhelm, D. Aravena, M. Amoza, E. Ruiz, J. R. Long, J. Bendix, R. Clérac.
Angew. Chem. Int. Ed. 58 (2019) 15650.
Caught in Action: Visualizing Dynamic Nanostructures Within Supramolecular Systems Chemistry
Akhil Venugopal, Lorena Ruiz-Perez, K. Swamynathan, Chidambar Kulkarni, Annalisa Calò, and Mohit Kumar
Angew. Chem. Int. Ed. 2023, 62