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Publicacións

2014

Water interaction with ion pairs from ionic liquids. Computational study and performance assessment of several common functionals
Fong Padrón, C., Cabaleiro Lago, E.M., Rodríguez Otero, J.

Exploring the Water-Binding Pocket of the Type II Dehydroquinase Enzyme in the Structure-Based Design of Inhibitors
B. Blanco, S. Sedes, A. Peón, J.M. Otero, M.J. van Raaij, P. Thompson, A. R. Hawkins, C. González Bello

Basis sets for the evaluation of van der Waals complex interaction energies: Ne–N2 intermolecular potential and microwave spectrum
A. Baranowska-Laczkowska, B. Fernández

Metal-catalyzed uncaging of DNA-binding agents in living cells
M.I. Sánchez, C. Pernas, M.E. Vázquez, J.L. Mascareñas

Self-Sorting of Cyclic Peptide Homodimers into a Heterodimeric Assembly Featuring an Efficient Photoinduced Intramolecular Electron-Transfer Process
G. Aragay, B. Ventura, A. Guerra, I. Pintre, C. Chiorboli, R. García Fandiño, L. Flamigni, J. Granja, P. Ballester

Acid-Promoted Aromatization of Perylene-Based Endoxides
A. Criado, M. Vilas Varela, D. Pérez, D. Peña. E. Guitian

[4+2] and [4+3] catalytic cycloadditions of allenes
F. López, J.L. Mascareñas

Moderately Strong Photoacid Dissociates in Alcohols with High Transient Concentration of the Proton-Transfer Contact Pair
A. Brenlla, M. Veiga Gutierrez, C. Ríos Rodríguez, F. Rodríguez Prieto, M. Mosquera, L. Pérez Lustres

Mechanistic Insight Into the Reaction Catalysed by Bacterial Type II Dehydroquinases
C. Coderch, E. Lence, A. Peón, H. Lamb, A.R. Hawkins,F. Gago, C. González Bello

Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction
J. Espinosa García, A. Fernández Ramos, Y.V. Sulemanov, J.C. Corbacho