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Highlights 2016

Research highlights 2016

Magnetic coupling constants in three electrons three centers problems from effective hamiltonian theory and validation of broken symmentry-based approaches

D. Reta, I. de P.R. Moreira, F. Illas.
J. Chem. Theory Comput., 12 (2016) 3228.
Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture
G. Albareda, A. Abedi, I. Tavernelli, and A. Rubio.
Phys. Rev. A., 94 (2016) 062511.
Hückel’s rule of aromaticity categorizes aromatic closo boron hydride clusters

J. Poater, M. Solà, C. Viñas, F. Teixidor.

Chem. Eur. J., 22 (2016) 7437.

Transition metal carbides as novel materials for CO

C. Kunkel, F. Viñes, F. Illas.
Energy Environ. Sci
., 9 (2016) 141.

From widely accepted concepts in coordination chemistry to inverted ligand fields

R. Hoffmann, S. Alvarez, C. Mealli, A. Falceto, T. J. Cahill, T. Zeng, G. Manca.

Chem. Rev., 116 (2016) 8173.

First-principles study of structural, elastic and electronic properties of α-, β- and γ -graphyne

A. Ruiz-Puigdollers, P. Gamallo.

Carbon 96 (2016) 879.

Formation of long, multicenter π-[TCNE]22- dimers in solution: solvation and stability assessed through molecular dynamics simulations

M. Capdevila-Cortada, J. Ribas-Ariño, A. Chaumont, G. Wipff, J. J. Novoa.

Chem. Eur. J., 22 (2016) 17037.

Under what conditions does (SiO)N nucleation occur? A bottom-up kinetic modelling evaluation

S. T. Bromley, J. C. Gómez Martín, J. M. C. Plane.

Phys. Chem. Chem. Phys., 18 (2016) 26913.

Localization versus delocalization in chiral single component conductors of gold bis(dithiolene) complexes

D.G. Branzea, F. Pop, P. Auban-Senzier, R. Cleŕac, P.Alemany, E. Canadell, N. Avarvari.

J. Am. Chem. Soc., 138 (2016) 6838.

Counting electrons on supported nanoparticles

Y. Lykhach, S. M. Kozlov, T. Skála, A. Tovt, V. Stetsovych, N. Tsud, F. Dvořák, V. Johánek, A. Neitzel, J. Mysliveček, S. Fabris, V. Matolín, K. M. Neyman, J. Libuda.

Nature Materials 15 (2016) 284.

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, R. Hurtado-Guerrero, C. Rovira.
J. Am. Chem. Soc., 138 (2016) 3325.

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, C. Rey-Castro, F. Mas.
J. Polym. Sci. Part B. Polym. Phys., doi: 10.1002/polb.24269.

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 and Interfaces, 8 (2016) 15058.

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.

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.