Functionalized surfaces with tailored wettability determine influenza A infectivity
Functionalized surfaces with tailored wettability determine influenza A infectivity I. Mannelli, R. Reigada, I. Suárez, D. Janner, A. Carrilero, P. Mazumder, F. Sagués, V. Pruneri, M. Lakadamyali. ACS Applied Materials […]
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
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, […]
Reaction dynamics inside superfluid helium nanodroplets: the formation of the Ne2 molecule from Ne + Ne@(4He)N
Reaction dynamics inside superfluid helium nanodroplets: the formation of the Ne2 molecule from Ne + Ne@(4He)N A. Vilà, M. González. Phys. Chem. Chem. Phys., 18 (2016) 31869. Snapshots showing […]
Impact of the water dimer on the atmospheric reactivity of carbonyl oxides
Impact of the water dimer on the atmospheric reactivity of carbonyl oxides J.M. Anglada, A. Solé. Phys. Chem. Chem. Phys., 18 (2016) 17698. The reactions of twelve carbonyl […]
Electrostatic catalysis of a Diels-Alder reaction
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) […]
Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects
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 Center figure is […]
Assessment of the sampling performance of multiple-copy dynamics versus a unique trajectory
Assessment of the sampling performance of multiple-copy dynamics versus a unique trajectory J. J. Pérez, M. S. Tomas, J. Rubio-Martínez. J. Chem. Inf. Model., 56 (2016) 1950. Mostreig de l’espai […]
Dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH by sodium Ions studied by guided ion beams techniques and quantum chemical methods
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. […]
Dealing with long-range interactions in the determination of polyelectrolyte ionization properties. Extension of the transfer matrix formalism to the full range of ionic strengths
Dealing with long-range interactions in the determination of polyelectrolyte ionization properties. Extension of the transfer matrix formalism to the full range of ionic strengths J. L. Garcés, S. Madurga, […]
A trapped covalent intermediate of a glycoside hydrolase on the pathway to transglycosylation. Insights from experiments and QM/MM simulations
A trapped covalent intermediate of a glycoside hydrolase on the pathway to transglycosylation. Insights from experiments and QM/MM simulations L. Raich, V. Borodkin, W. Fang, J. Castro-López, D. van Aalten, […]