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Proceedings
2012 AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Computational Catalysis V
2012 AIChE Annual Meeting
Session: Computational Catalysis V
Co-Chair
Heyden, A.
, University of South Carolina
Presentations
12:30 PM
(478a) First Principles Investigation of Ceria Surface Phase Diagram in Oxygen-Rich and Lean Environments
12:48 PM
(478b) Assessing the Ability of Using First Principles to Predict Fe-Ni-O Bulk Phase Stability
01:06 PM
(478c) Analysis of Errors in Semi-Empirical Techniques for the Estimation of Microkinetic Model Parameters
01:24 PM
(478d) Density Functional Theory Evaluation of M-Doped Ceria for Desulfurization and Hydrocarbon Conversion
02:00 PM
(478f) DFT+U(R) for Better Ab Initio Surface Catalysis: The Cases of Ceria, Platinum, and Titania
02:18 PM
(478g) Structure Sensitivity of Catalytic NO Oxidation: A First-Principles Study of Kinetic Properties At Two Pt Surfaces
02:36 PM
(478h) A Quantum Chemical and Molecular Dynamic Study On Cyclohexanone Ammoximation Over TS-1
