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Highlights 2014

Research highlights 2014

Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics

W. Quapp, J. M. Bofill.

Theor. Chem. Acc., 133 (2014) 1510.

Origin of slow magnetic relaxation in Kramers ions with non-uniaxial anisotropy

S. Gómez-Coca, A. Urtizbarea, E. Cremades, P. J. Alonso, A. Camón, E. Ruiz, F. Luis

Nature Commun., 5 (2014) 4300.

The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials

S. Vela, F. Mota, M. Deumal, R. Suizu, Y. Shuku, A. Mizuno, K. Awaga, M. Shiga, J. J. Novoa, J. Ribas-Arino

Nature Commun., 5 (2014) 4411.

Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction

J.A. Rodriguez, P.J. Ramirez, G.G. Asara, F. Viñes, J. Evans, P. Liu, J.M. Ricart, F. Illas

Angew. Chem. Int. Ed., 53 (2014) 11270.

Challenges in modelling the reaction chemistry of interstellar dust

S. T. Bromley, T. P. M. Goumans, E. Herbst, A. P. Jones and B. Slater

Phys. Chem. Chem. Phys. (Perspective), 74 (2014) 58.

How absorbed hydrogen affects catalytic activity of transition metals

H.A. Aleksandrov, S.M. Kozlov, S. Schauermann, G.N. Vayssilov, K.M. Neyman

Angew. Chem. Int. Ed., 53 (2014) 13371.

A Fullerene-Carbene Adduct as a Crystalline Molecular Rotor: Remarkable Behavior of a Spherically-Shaped Rotator

E. Lorbach, E. Maverick, A. Carreras, P. Alemany, G. Wu, M.A. Garcia-Garibay, G.C. Bazan

Phys. Chem. Chem. Phys., 16 (2014) 12980.

Coupling of conformational and ionizatin equilibria in linear poly(ethylenimine): a study based on site binding/rotational isomeric state (SBRIS) model

J.L. Garcés, S. Madurga, M. Borkovec

Phys. Chem. Chem. Phys., 16 (2014) 4626.

Theoretical study of the free energy surface and kinetics of the hepatitis C virus NS3/NS4A serine protease reaction with the NS5A/5B substrate. Does the generally accepted tetrahedral intermediate really exist?

J. A. Martínez-González, M. González, L. Masgrau, R. Martínez

ACS Catal. in press (dx.doi.org/10.1021/cs5011162).

Design of an interface peptide as new inhibitor of humanglucose-6-phosphate dehydrogenase

C. Obiol-Pardo, G. Alcarraz-Vizánb, S. Díaz-Moralli, M. Cascante, J. Rubio-Martinez

Journal of Molecular Graphics and Modelling, 49 (2014) 110.

An ionizable triptophane residue imparts catalase activity to a peroxidase core

P. C. Loewen, X. Carpena, P. Vidossich, I. Fita, C. Rovira

J. Am. Chem. Soc., 136 (2014) 7249. JACS Spotlight.

Effects of Dimethyl Sulfoxide on Lipid Membrane Electroporation

M.L. Fernández, R. Reigada

J. Phys. Chem. B, 118 (2014) 9306.

ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface

P. Gamallo, H.Prats, R.Sayós

J. Mol. Model. 20 (2014) 2160.

Unexpected Reactivity of Amidogen Radical in the Gas Phase Degradation of Nitric Acid

J.M. Anglada, S. Olivella, A. Solé

J. Am. Chem. Soc., 136 (2014) 6834.

Experimental guided ion beam and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ions

E. López, J.M. Lucas, J. de Andrés, M. Albertí, J.M. Bofill, D. Bassi and A. Aguilar.

J. Chem. Phys., 141 (2014) 164310.

Benzene-Hydrogen Bond (C6H6-HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy

M. Albertí, A. Aguilar, F. Huarte-Larrañaga, J.M. Lucas, F. Pirani

Phys. Chem. A, 118 (2014) 1651