Publications in year 2008

• A combined density-functional and IRAS study on the interaction of NO with Pd nanoparticles: Identifying new adsorption sites with novel properties; Viñes, F.; Desikusumastuti, A.; Staudt, T.; Görling, A.; Libuda, J.; Neyman, K.M.; J. Phys. Chem. C (2008), 112, pp.  16539-16549.
• A Molecular Mechanism for the Chemoselective Hydrogenation of Substituted Nitroaromatics with Nanoparticles of Gold on TiO₂ Catalysts: A Cooperative Effect between Gold and the Support; Boronat, M.; Concepción, P.; Corma, A.; González, S.; Illas, F.; Serna, P.; J. Am. Chem. Soc. (2008), 129, pp.  16230-16237.
• Atomic and electronic structure of cerium oxide stepped model surfaces; Branda, M.M.; Loschen, C.; Neyman, K.M.; Illas, F.; J. Phys. Chem. C (2008), 112, pp.  17643-17651.
• Density functional calculations of Pd nanoparticles using a plane-wave method; F. Viñes, F. Illas, K.M. Neyman; J. Phys. Chem. A (2008), 112, pp.  8911-8915.
• Density functional studies of coinage metal nanoparticles: Scalability of their properties to bulk; A. Roldán, F. Viñes, F. Illas, J.M. Ricart, K.M. Neyman; Theoret. Chem. Acc. (2008), 120, pp.  565-573.
• Density functional studies of model cerium oxide nanoparticles; C. Loschen, A. Migani, S.T. Bromley, F. Illas, K.M. Neyman; Phys. Chem. Chem. Phys. (2008), 10, pp.  5730-5738.
• Dependence of Mobility on Charge Carrier Localisation in Organic Molecular Crystals ; Bromley, S.T.; Illas, F.; Mas-Torrent, M. ; Phys. Chem. Chem. Phys. (2008), 10, pp.  121-128.
• Evidence of magnetic ordering of paramagnetic surface defects on partially hydroxylated MgO nanocrystals; Iberio de P.R. Moreira, Jacek C Wojdel, Mario Chiesa, Elio Giamello and Francesc Illas; Chem. Phys. Lett. (2008), 462(1-3), pp.  78-83.
• How the C-O bond breaks during methanol decomposition on nanocrystallites of palladium catalysts; I.V. Yudanov A.V. Matveev, K.M. Neyman, N. Rösch ; J. Am. Chem. Soc. (2008), 130(29), pp.  9342-9352.
• Hydrogen activation on silver: A computational study on surface and subsurface oxygen species. ; Mohammad, A.B.; Yudanov, I.V.; Lim, K.H.; Neyman, K.M.; Rösch, N.; J. Phys. Chem. C (2008), 112, pp.  1628-1635.
• Light-Induced Excited State Spin Trapping in Tetrazole-based Spin-Crossover Systems; B. Ordejón, C. de Graaf, C. Sousa; J. Am. Chem. Soc. (2008), 130, pp.  13961-13968.
• On the prediction of the crystal and electronic structure of mixed-valence materials by periodic density functional calculations: the case of Prussian Blue; Jacek C. Wojdeł; Iberio de P. R. Moreira; Stefan T. Bromley; Francesc Illas; J. Chem. Phys. (2008), 128(4), pp.  044713.
• Optical excitations of defects in realistic nanoscale silica clusters: Comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods; M. A. Zwijnenburg, C. Sousa, A. A. Sokol, S. T. Bromley; J. Chem. Phys. (2008), 129, pp.  014706.
• Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules; Valero, R.; Costa, R.; Moreira, I.P.R.; Truhlar, D.G.; Illas, F; J. Chem. Phys. (2008), 128(11), pp.  114103.
• Towards size-converged properties of model ceria nanoparticles: Monitoring by adsorbed CO using DFT+U approach; Migani, A.; Loschen, C.; Illas, F.; Neyman, K.M.; Chem. Phys. Lett. (2008), 465, pp.  106-109.