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Publications 2007

Relevant articles published by IQTC-UB members

The list of articles and book chapters are ordered by year of publication. In the following index, select the period of time you would like to check in order to see the corresponding list of publications.


  • Vines, F., Sousa, C., Illas, F., Liu, P., Rodriguez, J.A., 2007. A systematic density functional study of molecular oxygen adsorption and dissociation on the (001) surface of group IV-VI transition metal carbides. J. Phys. Chem. C 111, 16982-16989.
  • Neyman, K.M., Lim, K.H., Chen, Z.-X., Moskaleva, L.V., Bayer, A., Reindl, A., Borgmann, D., Denecke, R., Steinrueck, H.-P., Roesch, N., 2007. Microscopic models of PdZn alloy catalysts: structure and reactivity in methanol decomposition. PCCP Phys. Chem. Chem. Phys. 9, 3470-3482.
  • Moreira, I.d.P.R., Calzado, C.J., Malrieu, J.-P., Illas, F., 2007. A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates. New J. Phys. 9.
  • Doyle, R.P., Bauer, T., Julve, M., Lloret, F., Cano, J., Nieuwenhuyzen, M., Kruger, P.E., 2007. Metamorphosis of a butterfly: synthesis, structural, thermal, magnetic and DFT characterisation of a ferromagnetically coupled tetranuclear copper(II) complex. Dalton Trans., 5140-5147.
  • Carrasco, J., Illas, F., Bromley, S.T., 2007. Ultralow-density nanocage-based metal-oxide polymorphs. Phys. Rev. Lett. 99.
  • Boronat, M., Concepcion, P., Corma, A., Gonzalez, S., Illas, F., Serna, P., 2007. 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. J. Am. Chem. Soc. 129, 16230-16237.