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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: 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
Supramolecular Photochemistry and Catalysis: Bart Limburg

Highlight Publications

Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states

J. M. Bofill, J. Ribas-Ariño, R. Valero, G. Albareda, I. de P. R. Moreira, W. Quapp. Chem. Eur. J. 25 (2019) 1152-1164.

Deactivation of excited states in transition metal complexes: Insight from computational chemistry

C. Sousa, M. Alías, A. Domingo, C. de Graaf.
Chem. Eur. J. 25 (2019) 1152-1164.

Reorganization of intermolecular interactions in the polymorphic phase transition of a prototypical dithiazolyl-based bistable material

T. Francese, F. Mota, M. Deumal, J. J. Novoa, R. W. A. Havenith, R. Broer, J. Ribas- Arino.
Cryst. Growth Des.19 (2019) 2329.

Structure and properties of nanosilicates with olivine (Mg2SiO4)N and pyroxene (MgSiO3)N compositions

A. Macia Escatllar, T. Lazaukas, S. M. Woodley, S. T. Bromley.
ACS Earth Space Chem.(2019) 2390-2403.

Effects of temperature on the shape and symmetry of molecules and solids

A. Carreras, E. Bernuz, X. Marugan, M. Llunell, P. Alemany.
Chem. Eur. J. 25 (2019) 673-691.

[UF6]2-: A molecular hexafluorido actinide(IV) complex with compensating spin and orbital magnetic moments

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.

Electrostatic catalysis of a click reaction in a microfluidic cell

S. Sevim, C. Franco, A. C Aragonès, N. Darwish, D. Kim, R. Anna Picca, B. J. Nelson, S. Pané, I. Díez-Pérez, J. Puigmartí-Luis, Nat. Commun., 2024, 15, 790.

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

Decoding Key Transient Inter-Catalyst Interactions in a Reductive Metallaphotoredox-Catalyzed Allylation Reaction

Bart Limburg, Àlex Cristòfol, and Arjan W. Kleij. J. Am. Chem. Soc. 2022, 144, 24, 10912–10920.