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Publications
Proceedings
2008 Annual Meeting
Catalysis and Reaction Engineering Division
Computational Catalysis IV
2008 Annual Meeting
Session: Computational Catalysis IV
TBA
Chair
Kitchin, J.
, Carnegie Mellon University
Co-Chair
Thomson, K. T.
, Purdue University
Presentations
08:30 AM
(585a) Alkylation of Benzene with Ethene over H-ZSM-5 – A Multiscale Investigation
Hansen, N.
,
Brüggemann, T.
,
Krishna, R.
,
Van Baten, J. M.
,
Keil, F. J.
,
Bell, A. T.
08:55 AM
(585b) Catalytic Ethanol Decomposition: An Example for Reducing Brute-Force DFT Work for Surface Reactivity by Combining BEP and Scaling Relations
Ferrin, P.
,
Simonetti, D.
,
Kandoi, S.
,
Dumesic, J. A.
,
Norskov, J.
,
Mavrikakis, M.
09:20 AM
(585c) Selective Hydrogenation of the Oxygenates : The Influence of the Nature of the Solvent
Sinha, N. K.
,
Neurock, M.
09:45 AM
(585d) Structure Characteristics of Hydration Layer Confined to Slab Geometry of Rutile(110)
Feng, X.
,
Wei, M.
,
Shao, Q.
,
Lu, L.
,
Lu, X.
10:10 AM
(585e) Relating the Electronic Structure of the Oxide Support to the Chemical Activity of Au/oxide Catalysts: A First Principles Study
Laursen, S.
,
Linic, S.
10:35 AM
(585f) Theoretical Study of Propane, Dioxygen and Ammonia Activation Over Cluster Models of the Surface ab Planes of Mo-V-Te-Nb-O M1 Phase Catalyst
Govindasamy, A.
,
Kapustin, Y.
,
Guliants, V. V.