Advances in Computational Catalysis III

Monday, June 3, 2013: 3:40 PM-5:20 PM
Segell (Galt House Hotel)
Matthew Neurock, University of Virginia, USA and Mark Saeys, National University of Singapore, Singapore.
3:40 PM
4:00 PM
QM/MM Investigation of the Kinetics of Cracking and Dehydrogenation of n-Butane in H-MFI
Shaama Mallikarjun Sharada, Paul Zimmerman, Alexis T. Bell and Martin Head-Gordon, University of California Berkeley, USA.
4:20 PM
First-principles Based Analysis of Formic Acid as a Sustainable Material for Hydrogen Storage
Jong Suk Yoo1, Felix Studt2, Frank Abild-Pedersen2, Adam C. Lausche2 and Jens K. NÝrskov1,2, (1)Stanford University, USA, (2)SLAC National Accelerator Laboratory, USA.
4:40 PM
Hierarchical Refinement of Complex Microkinetic Models
Matteo Maestri, Dario Livio, Alessandra Beretta and Gianpiero Groppi, Politecnico di Milano, Italy.
5:00 PM
The Effects of Oxidation State, d-band Filling, Crystal Structure and DFT Method on Perovskite Reactivity
Matthew Curnan and John R. Kitchin, Carnegie Mellon University, USA.