Two different mechanisms of stabilization of regular p-stacks of radicals in switchable dithiazolyl-based materials.
T. Francese, S. Vela, M. Deumal, F. Mota, J.J. Novoa, M. Farnesi Camellone, S. Fabris, R.W.A. Havenith, R. Broer, J. Ribas-Arino.J. Mater. Chem. C., 8 (2020) 5437. Materials based on regular π-stacks […]
Limitations of the equivalent core model for understanding core-level spectroscopies.
P. S. Bagus, C. Sousa, F. Illas.Phys. Chem. Chem. Phys. 22(2020) 22617. Scheme of the light absorbance and electron excitaiton on a surface, addressed here by the core-hole theory and the equivalent core […]
Nido-Cage···pi bond: a non-covalent interaction between boron clusters and aromatic rings and its applications.
H. Yan, D. Tu, J. Poater, M. Solà.Angew. Chem. Int. Ed., 59 (2020) 9018-9025. Non‐covalent interactions involving multicenter multielectron skeletons such as boron clusters are rare. Now, a non‐covalent interaction, the nido‐cage⋅⋅⋅π bond, […]
Tuning Single-Molecule Conductance in Metalloporphyrin-Based Wires via Supramolecular Interactions.
A. C. Aragonès, A. Martin-Rodríguez, D. Aravena, J. Puigmartí-Luis, D. B. Amabilino, N. Aliaga-Alcalde, A. Gonzalez-Campo, E. Ruiz, I. Díez-Pérez. Angew. Chem. Int. Ed., 59 (2020) 19193-19201. Nature has developed supramolecular constructs to […]
Engineering polar oxynitrides: hexagonal perovskite BaWON2.
J. Oró-Solé, I. Fina, C. Frontera, J. Gàzquez, C. Ritter, M. Cunquero, P. Loza-Alvarez, S. Conejeros, P. Alemany, E. Canadell, J. Fontcuberta, A. Fuertes.Angew. Chem. Int. Ed., 59 (2020) 1-6. Atomic resolution […]
2D Hexagonal covalent organic radical frameworks as tunable correlated electron systems.
R. Santiago Piera, I. Alcon, J. Ribas Ariño, M. Deumal, I. P. R. Moreira, S. T. Bromley.Adv. Funct. Mater., 31 (2020) 2004584. The study shows that electron correlation can be simply tuned […]
MXenes as promising catalysts for water dissociation.
J. D. Gouveia, Á. Morales-García, F. Viñes, F. Illas, J. R. B Gomes.Appl. Catal. B 260(2020) 118191. MXenes effectively dissociate water suggesting them as catalysts for industrially relevant processes such as the […]
Quantum equilibration of the double-proton transfer in a model system porphine.
G. Albareda, A. Riera, M. González, J. M. Bofill, I. P. R. Moreira, R. Valero, I. Tavernelli.Phys. Chem. Chem. Phys.,22 (2020) 22332. Two-proton probability density at four representative time values. The […]
Multiscale study of the mechanism of catalytic CO2 hydrogenation: role of the Ni(111) facets.
P. Lozano-Reis, H. Prats, P. Gamallo, F. Illas, R. Sayós.ACS Catal., 10 (2020) 8077-8089. The molecular mechanism of CO2 hydrogenation on a Ni(111) surface has been investigated by means of periodic density functional […]
Effect of nanoparticles in molten salts – MD simulations and experimental study.
A.Svobodova-Sedlackova, C. Barreneche, G. Alonso, A. I. Fernández, P. Gamallo.Renew. Energy, 152 (2020) 208-216. Main parameters that affect thermal capacity: concentration and size of nanoparticles in the nanofluid. Experimental studies on nanofluids […]