Trends, descriptors and methodologies in computational catalysis

Wednesday, June 17, 2015: 9:40 AM-12:00 PM
408-410 (Lawrence Convention Center)
Jean-Sabin McEwen, Washington State University, USA.
9:40 AM
Computational Approach for Reliable Adsorption Free Energies
William F. Schneider and Kurt Frey, University of Notre Dame, USA.
10:00 AM
Using Machine Learning to Accelerate and Extend Catalyst Theory
Andrew A. Peterson and Alireza Khorshidi, Brown University, USA.
10:20 AM
The Effect of Structure Variations on Transition State Scaling Relations
Philipp Plessow and Frank Abild-Pedersen, SLAC National Accelerator Laboratory, USA.
10:40 AM
Adsorbate Interactions with Metal Nanoparticles
Natalie Austin, Giannis Mpourmpakis and Michael Taylor, University of Pittsburgh, USA.
11:00 AM
Identification of Catalytic Descriptors for Bifunctional Catalysts from First-Principles Methods
Bin Liu1, Mingxia Zhou1 and Jeffrey Greeley2, (1)Kansas State University, USA, (2)Purdue University, USA.
11:20 AM
New Insight into the Mechanism of Ammonia Formation in the Haber-Bosch Process
Anna Garden1,2 and Egill Skulason2, (1)University of Otago, New Zealand, (2)University of Iceland, Iceland.
11:40 AM
Conformational Effects and Metal Catalyst Screening for Upgrade of Furanics
Vassili Vorotnikov, Shengguang Wang and Dionisios G. Vlachos, University of Delaware, USA.
See more of: Catalyst Modelling and Simulation
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