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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.
Computational Materials Science Laboratory (C. Sousa)
Electronic Structure (S. Álvarez, G. Aullón, J. Cirera, J. Echeverría, S. Gómez, E. Ruiz)
Electronic Structure and Symmetry (P. Alemany, M. Llunell)
Nanoclusters and Nanostructured Materials (S. Bromley)
Structure of Molecular Materials (M. Deumal, F. Mota, J.J. Novoa, J. Ribas)
Theoretical and Computational Organic Chemistry (J.M. Bofill, I. Moreira)

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.(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.