Computational Catalysis IV Conference: AIChE Annual MeetingYear: 2012Proceeding: 2012 AIChE Annual MeetingGroup: Catalysis and Reaction Engineering Division Type: Oral Location: Convention Center Time: Tuesday, October 30, 2012 - 3:15pm-5:45pm Co-chair(s):Heyden, A., University of South Carolina This session focuses on the use of computational methods such as quantum chemistry, monte carlo methods, molecular dynamics and microkinetic modeling in catalysis applications. Papers: 3:15 PM(330a) A Systematic Ab Initio Strategy for Predicting Structure-Activity Relationships of Catalysts On Amorphous SupportsBaron Peters 3:35 PM(330b) Initial Pathways to O Vacancy Formation On Pdo(101) 3:55 PM(330c) Newly Proposed Catalytic Route for the Production of Propylene EpoxideThomas A. Manz 4:15 PM(330d) A DFT+U Investigation of Propene Oxidation Over Bismuth MolybdateVladimir Shapovalov 4:35 PM(330e) Developing Relationships for the Lewis-Catalyzed Alcohol Dehydration On Alumina 4:55 PM(330f) Theoretical Investigation of the Water-Gas Shift Reaction At the Three-Phase Boundary of Ceria (111) Supported Platinum Clusters 5:15 PM(330g) A First-Principles Study On Carbon Dioxide Reforming of Methane Over Supported Pt CatalystsZhuo ChengCynthia S. LoNathan A. FineBrent ShermanVesna Havran Topics: Catalysis Checkout Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings. Checkout Do you already own this? Log In for instructions on accessing this content. Pricing Individuals AIChE Members $150.00 AIChE Graduate Student Members Free AIChE Undergraduate Student Members Free Non-Members $225.00