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
• 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.
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)
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., 3 (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.