Research highlights 2017
J. M. Bofill, J. Ribas-Ariño, S. P. García, W. Quapp.
J. Chem. Phys., 147 (2017) 152710.
C. Sousa, A. Domingo, C. de Graaf.
Chem. Eur. J., 23 (2017) 1.
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.
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.
Y. Lykhach, A. Bruix, S. Fabris, V. Potin, I. Matolínová, V. Matolín, J. Libuda, K. M.Neyman.
Catal. Sci. Technol., 7 (2017) 4315.
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.
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.
J. Sastre, I. Mannelli, R. Reigada.
Biochim. Biophys. Acta - General Subjects, 1861 (2017) 2872.
E. López, J. M. Lucas, J. de Andrés, M. Albertí, J. M. Bofill, A. Aguilar.
J. Chem. Phys., 146 (2017) 134301.
M. Mondelo-Martell, F. Huarte-Larrañaga, U. Manthe.
J. Chem. Phys., 147 (2017) 084103.
The Atmospheric Oxidation of HONO by OH, Cl, and ClO Radicals
J. M. Anglada, A. Solé.
J. Phys. Chem. A 121 (2017) 9698.
A. Vilà, M. Paniagua, M. González.
Phys. Chem. Chem. Phys. doi: 10.1039/c7cp05694j
Nonadiabatic Renner-Teller quantum Dynamics of OH(X2P) + H+ reactive collisions
P. Gamallo, S. Akpinar, P. Defazio, C. Petrongolo.
Phys. Chem. Chem. Phys., 19 (2017) 4454.