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Highlights 2018

Clean and Sustainable Energy

Immission Assessment Inside an Industrial Ventilated Room Using CFD.

V. Plesu, A. E. Bonet-Ruiz, J. Bonet, P. Iancu, J. Llorens, L. I. Becerra.
Chem. Eng. Trans., 70 (2018) 1825.

General concepts, assumptions, drawbacks and misuses in kinetic Monte Carlo and microkinetic modelling simulations applied to computational heterogeneous catalysis

H. Prats, F. Illas, R. Sayós.
Int. J. Quantum Chem., 118 (2018) e25518.

Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: effect of impurities

D. Bahamon, A. Díaz-Márquez, P. Gamallo, L. F. Vega.
Chem. Eng. J., 324 (2018) 458.

CO2 Abatement Using Two-Dimensional MXene Carbides

Á. Morales-García, A. Fernández-Fernández, F. Viñes, F. Illas.
J. Mater. Chem. A., 6 (2018) 3381.

Tropospheric oxidation of methyl hydrotrioxide (CH3OOOH) by hydroxyl radical

J. M. Anglada, A. Solé.
Phys. Chem. Chem. Phys., 20 (2018) 27406-27417.

Quantum-classical dynamics of the capture of neon atoms by superfluid helium nanodroplets

M. Blancafort-Jorquera, A. Vila, M. González.
Phys. Chem. Chem. Phys., 20 (2018) 29737.

Nanomaterials and Nanoelectronics

Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics

G. Albareda, J. M. Bofill, I. De P. R. Moreira, W. Quapp, J. Rubio-Martínez.
Theor. Chem. Acc., 137 (2018) 73.

Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(II)–polypyridyl complexes

C. Sousa, M. Llunell, A. Domingo, C. de Graaf.
Phys. Chem. Chem. Phys., 20 (2018) 2351.

The magnetic fingerprint of dithiazolyl-based molecule magnets

T. Francese, J. Ribas-Arino, J. J. Novoa, R. W. A. Havenith, R. Broer, C. de Graaf, M. Deumal.
Phys. Chem. Chem. Phys., 20 (2018) 20406.

Properties of hydrated TiO2 and SiO2 nanoclusters: dependence on size, temperature and water vapour pressure

A. Cuko, A. Macia-Escatllar, M. Calatayud, S. T. Bromley.
Nanoscale, 10 (2018) 21518.

Conducting Anilate-Based Mixed-Valence Fe(II)Fe(III) Coordination Polymer: Smallpolaron Hopping Model for Oxalate-Type Fe(II)Fe(III) 2D Networks

S. Sahadevan, A. Abhervé, N. Monni, C. Sáenz de Pipaón, J. R. Galan-Mascaros, J. Waerenborgh, B. Vieira, P. Auban-Senzier, S. Pillet, E. Bendeif, P. Alemany, E. Canadell, M.L. Mercuri, N. Avarvari.
J. Am. Chem. Soc. 140 (2018) 12611-12621.

The role of metal/oxide interfaces for long-range metal particle activation during CO oxidation

Y. Suchorski, S. M. Kozlov, I. Bespalov, M. Datler, D. Vogel, Z. Budinska, K. M. Neyman, G. Rupprechter.
Nature Materials 17 (2018) 519.

Taming a monomeric Cu(n6-C6H6)+ complex with silylene

N. Parvin, S. Pal, J. Echeverria, S. Alvarez, S. Khan.
Chem. Sci., 9 (2018) 4333-4337.

Control over Near-Ballistic Electron Transport through Formation of Parallel Pathways in a Single-Molecule Wire

A. C Aragonès, N. Darwish, S. Ciampi, L. Jiang, R. Roesch, E. Ruiz, C. A Nijhuis, I. Díez-Pérez.
J. Am. Chem. Soc., 141 (2018) 240.

The reactivity of the Cyclopropyl cyanide in Titan’s atmosphere: a possible prebiotic mechanism

E. López, D. Ascenzi, P. Tosi, J. M. Bofill, J. de Andrés, M. Albertí, J. M. Lucas, A. Aguilar.
Phys. Chem. Chem. Phys., 20 (2018) 6198.

Biomedicine and Soft Matter

Electronic energy transfer in biomacromolecules

L. Cupellini, M. Corbella, B. Mennucci, C. Curutchet.
WIREs Comput. Mol. Sci., 2018, in press, doi: 10.1002/wcms.1392.

Double CH activation of a masked cationic bismuth amide

B. Ritschel, J. Poater, H. Dengel, F. M. Bickelhaupt, C. Lichtenberg.
Angew. Chem. Int. Ed., 57 (2018) 3825-3829.

Computational Sudy of the Aza-Michael Addition of the Flavonoid (+)-Taxifolin in Inhibition of β-Amyloid Fibril Aggregation

T. Ginex, M. Trius, F. J. Luque.
Chem. Eur. J., 24 (2018) 5813-5824.

Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis

M. K. Bilyard, H. Bailey, L. Raich, M. Gafitescu, T. Machida, J. Iglesias-Fernández, S. S. Lee, C. D. Spicer, C. Rovira, W. W. Yue, B. G. Davis.
Nature, 563 (2018) 235.

Macromolecular diffusion in crowded media beyond the hard-sphere model

P. M. Blanco, J. L. Garcés, S. Madurga, F. Mas.
Soft Matter 14 (2018) 3105-3114.

Modeling and subtleties of K-Ras and Calmodulin interaction

E. Garrido, J. Lázaro, M. Jaumot, N. Agell, J. Rubio-Martínez.
PLoS Comput. Biology, 14 (2018) e1006552.