K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck p. 153PosterConference / event / venue 14th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-14) Vlissingen, The NetherlandsTuesday, 26 June, 2012 to Saturday, 30 June, 2012