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Highlights 2020

Clean and Sustainable Energy

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.

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.

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.

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.

Nanomaterials and Nanoelectronics

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.

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.

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.

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.

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.

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.

Irreversible structural dynamics on the surface of bimetallic PtNi alloy catalyst under alternating oxidizing and reducing environments.

I. Khalakhan, L. Vega, M. Vorokhta, T. Skála, F. Viñes, Y. V. Yakovlev, K. M. Neyman, I. Matolínová.
Appl. Catal. B: Environ.264 (2020) 118476

Biomedicine and Soft Matter

Direct and fast assessment of antimicrobial surface activity using molecular dynamics simulation and time-lapse imaging.

R. Sibilo, I. Mannelli, R. Reigada, C. Manzo, M. A. Noyan, P. Mazumder, V. Pruneri.
Anal. Chem., 92 (2020) 6795-6800.

CANDYBOTS: a new generation of 3D‐printed sugar‐based transient small‐scale robots.

S. Gervasoni, A. Terzopoulou, C. Franco, A. Veciana, N. Pedrini, J. T. Burri, C. de Marco, E. C. Siringil, X‐Zh. Chen, B. J. Nelson, J. Puigmartí-Luis, S. Pané.
Adv. Mater., 32 (2020) 2005652.

Molecular determinants for the activation/inhibition of bak protein by BH3 peptides.

G. Vila-Julià, J. M. Granadino-Roldán, J. J. Perez , J. Rubio-Martinez.
J. Chem. Inf. Model., 60 (2020) 1631-1643.

On the binding of congo red to amyloid fibrils.

A. Espargaró, S. Llabrés, S. J. Saupe, C. Curutchet, F. J. Luque, R. Sabaté.
Angew. Chem. Int. Ed. 59 (2020), 8104-8107.

A single point mutation converts GH84 O-GlcNAc hydrolases into phosphorylases. Experimental and theoretical evidence.

D. Tezé, J. Coines, L. Raich, V. Kalichuk, C. Solleux, C. Tellier, C. André-Miral, B. Svensson, C. Rovira.
J. Am. Chem. Soc.142 (2020) 2120.

Effect of pH on the supramolecular structure of helicobacter pylori urease by molecular dynamics simulations.

H. L. Barazorda-Ccahuana, B. Gómez, F. Mas, S. Madurga.
Polymers, 12 (2020) 2713.