Highlights 2016
Research highlights 2016
J. Chem. Theory Comput., 12 (2016) 3228.
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.
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.
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.
L. Raich, V. Borodkin, W. Fang, J. Castro-López, D. van Aalten, R. Hurtado-Guerrero, C. Rovira.
J. Am. Chem. Soc., 138 (2016) 3325.
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.
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.