Reactivity and reaction dynamics
Reactivity and reaction dynamics
Research in this area uses quantum, classical and statistical mechanics methods to analyse the dynamics of elementary reactions, electronic excited states and atmospheric and combustion reactions. Continuum methods are also used to investigate macromolecular complexation reactions in aqueous media.
The most relevant highlights in this topic are:
2017
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.
2016
E. López, J. M. Lucas, J. De Andrés, M. Albertí, J. M. Bofill, A. Aguilar
J. Phys. Chem. A, 120 (2016) 4758
M. Mondelo-Martell, F. Huarte-Larrañaga
J. Phys. Chem. A 120 (2016) 6501
Electrostatic catalysis of a Diels-Alder reaction
A. C. Aragonès, N. L. Haworth, N. Darwish, S. Ciampi, N. J. Bloomfield, G. G. Wallace, I. Diez-Perez, M. L. Coote.
Nature, 531 (2016) 88.
Impact of the water dimer on the atmospheric reactivity of carbonyl oxides
J.M. Anglada, A. Solé.
Phys. Chem. Chem. Phys., 18 (2016) 17698.
A. Vilà, M. González.
Phys. Chem. Chem. Phys., 18 (2016) 31869.
H. Prats, P. Gamallo, F. Illas, R. Sayós.
J. Cat., 342 (2016) 75.
2015
H.Prats, L. Álvarez, F. Illas, R.Sayós
Journal of Catalysis (2015) (In press)
Morphology Effects in Photoactive ZnO Nanostructures: Photooxidative Activity of Polar Surfaces.
A. Iglesias-Juez, F. Viñes, O. Lamiel-Garcia, M. Fernández-García, F. Illas.
J. Mater. Chem. A 3 (2015) 8782.
A. Vilà, M. González, R. Mayol.
J. Chem. Theory Comput., 11 (2015) 899.
M. Albertí, A. Amat, A. Aguilar, F. Huarte-Larrañaga, J.M. Lucas, F. Pirani and A. Aguilar.
Theor. Chem. Acc., 134 (2015) 61.
2014
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.
E. López, J.M. Lucas, J. de Andrés, M. Albertí, J.M. Bofill, D. Bassi and A. Aguilar.
J. Chem. Phys., 141 (2014) 164310.
M. Albertí, A. Aguilar, F. Huarte-Larrañaga, J.M. Lucas, F. Pirani
Phys. Chem. A, 118 (2014) 1651
2013
Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001) surface
P. Gamallo, R. Sayós
J. Phys. Chem. C 117 (2013) 5831.
J.M. Anglada, S. Olivella, A. Solé
Phys. Chem. Chem. Phys., 15 (2013) 18921.
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.
Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction
P. Gamallo, F. Huarte-Larranã ga, M. González.
J. Phys. Chem. A, 117 (2013) 5393-5400
2012
V. Morón, L. Martin-Gondre, P. Gamallo, R. Sayós.
J. Phys. Chem. C 116 (2012) 21482.
The Large Scale Conformational Change of the Human DPP III−Substrate Prefers the “Closed” Form.
A. Tomic, M. González, S. Tomic.
J. Chem. Inf. Model., 52 (2012) 1583.
M. Albertí, A. Aguilar, J.M. Lucas, F. Pirani.
J. Phys. Chem. A, 116 (2012) 5480.
J. Suárez, F. Huarte-Larrañaga.
J. Chem. Phys. 137 (2012) 064320.