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.
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