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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:


The role of Li+ ions in the gas phase dehydrohalogenation and dehydration reactions of  i-C3H7Br and i-C3H7OH molecules studied by radiofrequency-guided ion beam techniques and ab initio methods

E. López, J. M. Lucas, J. de Andrés, M. Albertí, J. M. Bofill, A. Aguilar.
J. Chem. Phys., 146 (2017) 134301.

Quantum dynamics of H2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling

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.

Vibrational energy relaxation dynamics of diatomic molecules inside superfluid helium nanodroplets. The case of the I2 molecule

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.


Dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH by sodium Ions studied by guided ion beams techniques and quantum chemical methods

E. López, J. M. Lucas, J. De Andrés, M. Albertí, J. M. Bofill, A. Aguilar

J. Phys. Chem. A, 120 (2016) 4758


Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects

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.


Reaction dynamics inside superfluid helium nanodroplets: the formation of the Ne2 molecule from Ne + Ne@(4He)

A. Vilà, M. González.
Phys. Chem. Chem. Phys., 18 (2016) 31869.


Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: step sites do not always enhance the overall reactivity 

H. Prats, P. Gamallo, F. Illas, R. Sayós. 

J. Cat., 342 (2016) 75.



Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations

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.

Photodissociation dynamics of homonuclear diatomic molecules in helium nanodroplets. The case of Cl2@(4He)N.

A. Vilà, M. González, R. Mayol.
J. Chem. Theory Comput., 11 (2015) 899.

A molecular dynamics study of the evolution from the formation of the C6F6–(H2O)n small aggregates to the C6F6 solvation

M. Albertí, A. Amat, A. Aguilar, F. Huarte-Larrañaga, J.M. Lucas, F. Pirani and A. Aguilar.
Theor. Chem. Acc., 134 (2015) 61.


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


Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001) surface

P. Gamallo, R. Sayós

J. Phys. Chem. C 117 (2013) 5831.

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., 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



 Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data.

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.


Competitive Role of CH4-CH4 and CH-π interactions in the C6H6–(CH4)n aggregates: The transition from dimmers to cluster features

M. Albertí, A. Aguilar, J.M. Lucas, F. Pirani.

J. Phys. Chem. A, 116 (2012) 5480.


Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels.

J. Suárez, F. Huarte-Larrañaga.
J. Chem. Phys. 137 (2012) 064320.