The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials
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. […]
Origin of slow magnetic relaxation in Kramers ions with non-uniaxial anisotropy
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) […]
Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
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. Energy profile over […]
Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction
Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction. P. Gamallo, F. Huarte-Larrañaga, M. González. J. Phys. Chem. A, 117 (2013) 5393-5400 Combined plot of the excitation […]
A Model Potential for Acetonitrile: from Small Clusters to Liquid
A Model Potential for Acetonitrile: from Small Clusters to Liquid M. Albertí, A. Amat, F. De Angelis, F. Pirani J. Phys. Chem. B., 117 (2013) 7065. Mean diffusion coeficients […]
The reaction of formaldehyde carbonyl oxide with the methyl peroxy radical and its relevance in the chemistry of the atmosphere
The reaction of formaldehyde carbonyl oxide with the methyl peroxy radical and its relevance in the chemistry of the atmosphere J.M. Anglada, S. Olivella, A. Solé Phys. Chem. Chem. Phys., […]
Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001) surface
Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001) surface P. Gamallo, R. Sayós J. Phys. Chem. C 117 (2013) 5831. Atomic oxygen interacting with a ZrB2 (0001) […]
Negative feedback self-regulation contributes to robust and high-fidelity transmembrane signall transduction
Negative feedback self-regulation contributes to robust and high-fidelity transmembrane signall transduction M.A. Serrano, M. Jurado, R. Reigada. J. R. Soc. Interface, 10 (2013) 20130581. Sketch of the Ras-MAPK signalling […]
Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase
Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase V. Rojas-Cervellera, A. Ardèvol, M. Boero, A. Planas, C. Rovira. Chem. Eur. J. 42 (2013) 14018. Molecular mechanism of glycosidic […]
Structural analysis of the inhibition of APRIL by TACI and BCMA through molecular dynamics simulations
Structural analysis of the inhibition of APRIL by TACI and BCMA through molecular dynamics simulations M. González-Mendióroz, A-B. Álvarez-Vázquez, J. Rubio-Martinez J. Mol. Graph Model., 39 (2013) 13 Structural […]