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Publications
Proceedings
2012 AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Computational Catalysis VI
2012 AIChE Annual Meeting
Session: Computational Catalysis VI
Presentations
03:15 PM
(541a) Hydrogen Activation On Pt-Au Bimetallic Clusters: A DFT Study
Minmin Hu, Douglas Linder, Marco Buongiorno Nardelli
03:33 PM
(541b) Lactic Acid Hydrogenation: DFT, Microkinetic Modeling and Experiments
James A. Dumesic
03:51 PM
(541c) Reaction of Bio-Alcohols in H-FAU, H-Mor, H-ZSM-5 and H-ZSM-22
Cuong Manh Nguyen
04:09 PM
(541d) Theoretical Insights Into the Effects of Hydrocarbon Structure On the Catalytic Hydrogenation of Unsaturated Ketones
Bing Hao, Matthew Neurock
04:27 PM
(541e) DFT and XANES Studies of d-Band Transition Metal Alloys
Carolina Gomez, Jeffrey T. Miller, Randall Meyer, Ruzzica Todorovic, Neil Schweitzer
04:45 PM
(541f) Establishing the Connection Between the Geometric and Electronic Structure of Oxygen Species On Ag Surfaces: First-Principles DFT and Monte Carlo Studies
Suljo Linic
05:03 PM
(541g) Factors Affecting the Catalytic Activation of the Carboxylate C-O-C Bond
Lijun Xu
05:21 PM
(541h) Non-Equilibrium Surface Pattern Formation During Catalytic Reactions with Nanoscale Resolultion
Thierry Visart de Bocarmé, Pierre Gaspard
