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Publications
Proceedings
2011 Annual Meeting
Catalysis and Reaction Engineering Division
Computational Catalysis V
2011 Annual Meeting
Session: Computational Catalysis V
Chair
Michael Janik
, The Pennsylvania State University
Co-Chair
Andreas Heyden
, University of South Carolina
Presentations
12:30 PM
(284a) Role of Band-Filling, Oxidation State, and Strain On Perovskite Reactivity
John R. Kitchin
12:50 PM
(284b) Energetic Electron Induced Chemical Reactions On Metal Surfaces: First-Principles Based Electron Scattering Model
Suljo Linic
01:10 PM
(284c) Development and Application of a Hybrid QM/MM Method for the Computational Investigation of Reactions At Metal/Water Interfaces
Muhammad M. Faheem, Andreas Heyden
01:30 PM
(284d) Connecting Molecular Processes to Macrokinetic Observables Using First-Principles Simulations
Chao Wu, David Schmidt
01:50 PM
(284e) Optimization-Based Methods for Catalysis: Developing Improved Approaches to Microkinetic Modeling and Their Application to Methanol Synthesis
Patricia B. Rubert-Nason, Manos Mavrikakis
02:10 PM
(284f) Computational Characterization of Pd/Ceria Catalysts Using DFT+U and ReaxFF
Adam Mayernick, Adri van Duin
02:30 PM
(284g) Molecular Simulations of the Oxidation of Platinum-Based Alloy Catalysts for Fuel Cells
