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Highlights 2017

An algorithm to Locate Optimal Bond Breaking Points on a Potential Energy Surface for Applications in Mechanochemistry and Catalysis

J. M. Bofill, J. Ribas-Ariño, S. P. García, W. Quapp.
J. Chem. Phys., 147 (2017) 152710.

Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems

C. Sousa, A. Domingo, C. de Graaf.
Chem. Eur. J., 23 (2017) 1.

Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes

H. Prats, D. Bahamón, G. Alonso, X. Giménez, P. Gamallo, R. Sayós.
J. CO2 Util., 19 (2017) 100.

Origin of bistability in the butyl-substituted spirobiphenalenyl-based neutral radical material

M. Fumanal, J. J. Novoa, J. Ribas-Ariño.
Chem. Eur. J., 23 (2017) 7772.

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations

O. Lamiel-Garcia, K. C. Ko, J. Y. Lee , S. T. Bromley, F. Illas.
J. Chem. Theory Comput., 13 (2017) 1785.

The photophysics of naphthalene dimers controlled by sulfur bridge oxidation

C. Climent, M. Barbatti, M. O. Wolf, C. J. Bardeen, D. Casanova.
Chem. Sci. 8 (2017) 4941-4950.

Oxide-based nanomaterials for fuel cell catalysis: The interplay between supported Pt atoms and particles

Y. Lykhach, A. Bruix, S. Fabris, V. Potin, I. Matolínová, V. Matolín, J. Libuda, K. M.Neyman.
Catal. Sci. Technol., 7 (2017) 4315.

Existence of multi-radical and closed-shell semiconducting states in postgraphene organic Dirac materials

I. Alcón, F. Viñes, I. de P. R. Moreira, S. T. Bromley.
Nature Commun., 8 (2017) 1957.

Zn-Zn double bonds, a theoretical study

J. Echeverría, A. Falceto, S. Alvarez.
Angew. Chem. Int. Ed., 56 (2017) 10151.

Identification of Potential Small Molecule Binding Pockets in p38α MAP kinase

P. Gomez-Gutierrez, J. Rubio-Martinez, J. J. Perez.
J. Chem. Inf. Model., 57 (2017) 2566.

Bioengineering a Single-Protein Junction

M. P. Ruiz, A. C. Aragonès, N. Camarero, J. G. Vilhena, M. Ortega, L. A. Zotti, R. Pérez, J. C. Cuevas, P. Gorostiza, I. Díez-Pérez.
J. Am. Chem. Soc.,139 (2017) 15337.

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

T. A. Hamlin, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt.
Phys. Chem. Chem. Phys., 19 (2017) 16969.

A Front-Face ‘SNi synthase’ engineered from a retaining ‘double-SN2’ hydrolase

J. Iglesias-Fernández, S. M. Hancock, S. S. Lee, M. Khan, J. Kirkpatrick, N. J. Oldham, K. McAuley, A. Fordham-Skelton, C. Rovira, B. G. Davis.
Nat. Chem. Biol., 13 (2017) 874.

Ionization and Conformational Equilibria of Citric Acid: Delocalized Proton Binding in Solution

S. Madurga, M. Nedyalkova, F. Mas, J. L. Garcés.
J. Phys. Chem. A, 121 (2017) 5894.

Effects of Fullerene on lipid bilayers displaying different liquid ordering: a coarsegrained molecular dynamics study

J. Sastre, I. Mannelli, R. Reigada.
Biochim. Biophys. Acta – General Subjects, 1861 (2017) 2872.

The role of Li+ ions in the gas phase dehydrohalogenation and dehydration reactions of  i-C3H7Br and i-C3H7OH molecules studied by radiofrequency-guided ion beam techniques and ab initio methods

E. López, J. M. Lucas, J. de Andrés, M. Albertí, J. M. Bofill, A. Aguilar.
J. Chem. Phys., 146 (2017) 134301.

Quantum dynamics of H2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling

M. Mondelo-Martell, F. Huarte-Larrañaga, U. Manthe.
J. Chem. Phys., 147 (2017) 084103.