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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.
Theoretical Photochemistry Group: 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


Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models

Ángel Morales-García, Francesc Viñes, Carmen Sousa, and Francesc Illas
J. Phys. Chem. Lett. 2023, 14, 15, 3712–3720

Molecular memory near room temperature in an iron polyanionic complex

Andrea Moneo-Corcuera, David Nieto-Castro, Jordi Cirera, Verónica Gómez, Jesús Sanjosé-Orduna, Carla Casadevall, Gábor Molnár, Azzedine Bousseksou, Teodor Parella, José María Martínez-Agudo, Julio Lloret-Fillol, Mónica Helvia Pérez-Temprano, Eliseo Ruiz, José Ramón Galán-Mascarós,
Chem,2023, 9, 2, 377-393

Understanding trends in conductivity in four isostructural multifunctional crystals of Se-Substituted BisDithiazolyl radicals.

Cristina Roncero-Barrero, M. Àngels Carvajal, Jordi Ribas-Ariño, Ibério de P.R. Moreira, Mercè Deumal.
Journal of Materials Chemistry C (2023) 12(26)

Highly Adiabatic Time-Optimal Quantum Driving at Low Energy Cost.

Lluc Garcia,  Josep Maria Bofill, Ibério de P. R. Moreira, and Guillermo Albareda.
Physical Review Letters 129, 180402 (2022)

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.