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Highlights 2019

Clean and Sustainable Energy

Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications

L. Vega, H. A. Aleksandrov, K. M. Neyman.
Chinese J. Catal., 40 (2019) 1749

Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts

H. Prats, S. Posada-Pérez, J. A. Rodríguez, R. Sayós, F. Illas.
ACS Catal., (2019) 9117-9126.

Pressure selection for non-reactive and reactive pressure-swing distillation

A. Risco, V. Plesu, J. A. Heydenreich, J. Bonet, A. E. Bonet-Ruiz, A. Calvet, P. Iancu, J. Llorens.
Chem. Eng. Process – Process Intensification 135 (2019) 9.

Ion-pair formation in neutral potassium-neutral pyrimidine collisions: electron transfer experiments

A. M. Mendes; B. Pamplona, S. Kumar; F. Ferreira da Silva, A. Aguilar, G. García, M. C. Bacchus_Montabonel, P. Limao-Vieira.
Front. Chem., (2019) 157.

The gas phase oxidation of HCOOH by Cl and NH2 radicals. Proton coupled electron transfer versus hydrogen atom transfer

J. M. Anglada, R. Crehuet, A. Solé.
Mol. Phys.117 (2019) 1430.

Rotational energy relaxation quantum dynamics of a diatomic molecule in a superfluid helium nanodroplet and study of the hydrogen isotopes case

M. Blancafort-Jorquera, A. Vila, M. González. 
Phys. Chem. Chem. Phys.21 (2019) 21007.

Grazynes: carbon-based two-dimensional composites with anisotropic properties

S. Kamalinahad, F. Viñes, P. Gamallo.
J. Phys. Chem. C 123 (2019) 27140.

Nanomaterials and Nanoelectronics

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. J. Chem. Theory Comp.15 (2019) 5426.

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.

Reorganization of intermolecular interactions in the polymorphic phase transition of a prototypical dithiazolyl-based bistable material

T. Francese, F. Mota, M. Deumal, J. J. Novoa, R. W. A. Havenith, R. Broer, J. Ribas- Arino.
Cryst. Growth Des.19 (2019) 2329.

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.(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.

Biomedicine and Soft Matter

Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains

M. Corbella, L. Cupellini, F. Lipparini, G. D. Scholes, C. Curutchet. ChemPhotoChem(2019) 945

Development of a structure-bsed pH-dependent lipophilicity scale of amino acids from continuum solvation calculations.

W. J. Zamora, J. M. Campanera, F. J. Luque
J. Phys. Chem. Letters.10 (2019) 883.

Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis

S. Savino, A. J. E. Borg, A. Dennig, M. Pfeiffer, F. de Giorgi, H. Weber, K. D. Dubey, C. Rovira, A. Mattevi, B. Nidetzky.
Nat. Catal.(2019) 1115.

Effect of charge regulation and conformational equilibria in the stretching properties of weak polyelectrolytes

P. M. Blanco, S. Madurga, F. Mas, J. L. Garcés.
Macromolecules 52 (2019) 8017-8031.

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

J. M. Granadino-Roldán, A. S. J. S. Mey, J. J. Pérez González, S. Bosisio, J. Rubio- Martinez, J. Michel.
PLoS ONE 14 (2019) e0213217.