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Highlights 2021

Clean and Sustainable Energy

CO oxidation activity of Pt/CeO2 catalysts below 0°C: platinum loading effects.

A. I. Boronin, E. M. Slavinskaya, A. Figueroba, A. I. Stadnichenko, T. Y. Kardash, O. A. Stonkus, E. A. Fedorova, V. V. Muravev, V. A. Svetlichnyi, A. Bruix, K. M. Neyman.
Appl. Catal. B: Environ., 286 (2021) 119931.

Assessing the activity of Ni clusters supported on TiC(001) toward CO2 and H2 dissociation.

P. Lozano-Reis, H. Prats, R. Sayós, J. A. Rodriguez, F. Illas.
J. Phys. Chem. C 125 (2021) 12019-12027.

Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion.

G. Alonso, E. López, F. Huarte-Larrañaga, R. Sayós, H. Prats, P. Gamallo.
J. CO2 Util. 54 (2021) 101777.

Toward efficient tandem electroreduction of CO2 to methanol using anodized titanium.

W. J. Teh, O. Piqué, Q. H. Low, W. Zhu, F. Calle-Vallejo, B. S. Yeo.
ACS Catal. 11 (2021) 8467-8475.

Greenhouse gas emissions reduction by process intensification: Reactive distillation column with side decanter.

A. E. P. Popescu, J. Bonet, J. Llorens.
Energy Environ. 32 (2021) 1457-1478.

Thermodynamics and kinetics of molecular hydrogen adsorption and dissociation on MXenes: relevance to heterogeneously catalyzed hydrogenation reactions.

M. López, A. Morales-García, F. Viñes, F. Illas.
ACS Catal. 11 (2021) 12850-12857.

Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes.

S. Escayola, J. Poater, M. Ramos, J. A. Luque-Urrutia, J. Duran, S. Simon, M. Solà, L. Cavallo, S. P. Nolan, A. Poater.
Appl. Organomet. Chem. 35 (2021) e6362.

Nanomaterials and Nanoelectronics

Acetylene-mediated electron transport in nanostructured graphene and hexagonal boron nitride.

I. Alcón, N. Papior, G. Calogero, F. Viñes, P. Gamallo, M. Brandbyge.
J. Phys. Chem. Lett. 12 (2021) 11220-11227.

Barnes update applied in the Gauss-Newton method: an improved algorithm to locate bond breaking points.

J. M. Bofill, R. Valero, J. Ribas-Ariño, W. Quapp.
J. Chem. Theory Comput. 17 (2021) 996-1007.

Synthesis of 2D porous crystalline materials in simulated microgravity.

N. Contreras-Pereda, D. Rodríguez-San-Miguel, C. Franco, S. Sevim, J. P. Vale, E. Solano, W. -K. Fong, A. Del Giudice, L. Galantini, R. Pfattner, S. Pané, T. S. Mayor, D. Ruiz-Molina, J. Puigmartí-Luis.
Adv. Mater. 33 (2021) 2101777.

Understanding the abnormal thermal behavior of nanofluids through infrared thermography and thermo-physical characterization.

A. Svobodova-Sedlackova, A. Calderón, C. Barreneche, P. Gamallo, A. I. Fernández.
Sci. Rep. 11 (2021) 4879.

Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain.

I. Alcón, R. Santiago, J. Ribas-Arino, M. Deumal, I. P. R. Moreira, S. T. Bromley.
Nat. Commun. 12 (2021) 1705.

Slow magnetic relaxation in dinuclear dysprosium and holmium phenoxide bridged complexes: A Dy2 single molecule magnet with a high energy barrier.

M. Fondo, J. Corredoira-Vázquez, A. M. García-Deibe, J. Sanmartín-Matalobos, S. Gómez-Coca, E. Ruiz, E. Colacio.
Inorg. Chem. Front. 8 (2021) 2532-2541.

Engineering a light-driven cyanine based molecular rotor to enhance the sensitivity towards a viscous medium.

V. Kachwal, A. Srivastava, S. Thakar, M. Zubiria-Ulacia, D. Gautam, S. K. P. Majumder, D. Casanova, R. Chowdhury, N. Rath, S. Mukherjee, P. Alemany, I, R.Laskar.
Mater. Adv. 2 (2021) 4804-4813.

Biomedicine and Soft Matter

A Methionine chemical shift based order parameter characterizing global protein dynamics.

S. Chashmniam, J. M. C. Teixeira, J. C. Paniagua, M. Pons.
ChemBioChem 22 (2021) 1001-1004.

Biodegradable small-scale swimmers for biomedical applications.

J. Llacer-Wintle, A. Rivas-Dapena, X. -Z. Chen, E. Pellicer, B. J. Nelson, J. PuigmartíLuis, S. Pané.
Adv. Mater. 33 (2021) 2102049.

Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model.

A. Viayna A., S. Pinheiro, C. Curutchet, F. J. Luque, W. J. Zamora.
J. Comput.-Aided Mol. Des. 35 (2021) 803-811.

New trimethoprim-like molecules: bacteriological evaluation and insights into their action.

M. Jorba, M. Pedrola, O. Ghashghaei, R. Herráez, L. Campos-Vicens, F. J. Luque, R. Lavilla, M. Viñas.
Antibiotics 10 (2021) 709.

Two distinct catalytic pathways for GH43 xylanolytic enzymes unveiled by X-ray and QM/MM simulations.

M. A. B. Morais, J. Coines, M. N. Domingues, R. A. S. Pirolla, C. C. C. Tonoli, C. R. Santos, J. B. L. Correa, F. C. Gozzo, C. Rovira, M. T. Murakami.
Nat. Commun. 12 (2021) 367.

Unravelling constant pH molecular dynamics in oligopeptides with explicit solvation model.

C. Privat, S. Madurga, F. Mas, J. Rubio-Martinez.
Polymers 13 (2021) 3311.