Publicaciones

2010

• Química y Ciencia y Tecnología de los Materiales

  The Wacker Process: Inner- or Outer-Sphere Nucleophilic Addition? New Insights from Ab Initio Molecular Dynamics

  Chemistry - A European Journal

  Comas-Vives, A., A. Stirling, A. Lledos, y G. Ujaque

• Física

  Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane

  Physical Review Letters

  Cudazzo, P., C. Attaccalite, I. V. Tokatly, y A. Rubio

• Química y Ciencia y Tecnología de los Materiales

  Copper-phthalocyanine based metal-organic interfaces: The effect of fluorination, the substrate, and its symmetry

  Journal of Chemical Physics

  de Oteyza, D. G., A. El-Sayed, J. M. Garcia-Lastra, E. Goiri, T. N. Krauss, A. Turak, E. Barrena, H. Dosch, J. Zegenhagen, A. Rubio, Y. Wakayama, y J. E. Ortega

• Química y Ciencia y Tecnología de los Materiales

  Dynamics on Six-Dimensional Potential Energy Surfaces for H-2/Cu(111): Corrugation Reducing Procedure versus Modified Shepard Interpolation Method and PW91 versus RPBE

  Journal of Physical Chemistry C

  Diaz, C., R. A. Olsen, H. F. Busnengo, y G. J. Kroes

• Química y Ciencia y Tecnología de los Materiales

  Six-dimensional dynamics study of reactive and non reactive scattering of H-2 from Cu(111) using a chemically accurate potential energy surface

  Physical Chemistry Chemical Physics

  Diaz, C., R. A. Olsen, D. J. Auerbach, y G. J. Kroes

• Física

  Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes

  Physical Review B

  Garcia-Lastra, J. M., D. J. Mowbray, K. S. Thygesen, A. Rubio, y K. W. Jacobsen

• Química y Ciencia y Tecnología de los Materiales

  Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

  Journal of Chemical Physics

  Sakko, A., A. Rubio, M. Hakala, y K. Hamalainen

• Astronomía, Espacio y Ciencias de la Tierra

  Spectral behavior of the linear polarization degree at right-angle scattering configuration for nanoparticle systems

  New Journal of Physics

  Setien, B., P. Albella, J. M. Saiz, F. Gonzalez, y F. Moreno

• Química y Ciencia y Tecnología de los Materiales

  Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids

  Journal of Chemical Physics

  Vila, F. D., D. A. Strubbe, Y. Takimoto, X. Andrade, A. Rubio, S. G. Louie, y J. J. Rehr

2009

• Astronomía, Espacio y Ciencias de la Tierra

  DFT Study on the Complex Reaction Networks in the Conversion of Ethylene to Ethylidyne on Flat and Stepped Pd

  Journal of Physical Chemistry C

  Andersin, J., N. Lopez, y K. Honkala