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Publications
Proceedings
2011 Annual Meeting
Catalysis and Reaction Engineering Division
Computational Catalysis III
2011 Annual Meeting
Session: Computational Catalysis III
Chair
Janik, M. J.
, Pennsylvania State University
Co-Chair
Curet-Arana, M.
, University of Puerto Rico - Mayaguez
Presentations
03:15 PM
(147a) Density Functional Theory Research On Mechanisms and Rate-Determining States of Cyclohexanone Ammoximation Over Titanium Silicalite-1
QI, Y.
03:35 PM
(147b) Understanding Hydrocarbon Reactivity In Zeolites with Molecular Dynamics Simulations
Zimmerman, P. M.
,
Bell, A. T.
03:55 PM
(147c) A Theoretical Investigation of the Methylation of Olefins by Surface Methyl Groups On Zeolites
Mazar, M. N.
,
Hashimi, S. A.
,
Bhan, A.
,
Cococcioni, M.
04:15 PM
(147d) Density Functional Theory Study of Propane Ammoxidation Over Mo-V-Te-Nb-O M1 Catalyst
Guliants, V. V.
,
Kaliappan, M.
04:35 PM
(147e) Active Sites for Olefin Metathesis On WO3 Catalysts : A Density Functional Theory Study
Cheng, Z.
,
Lo, C. S.
04:55 PM
(147f) Role of Ceria In Ti0.9Ce0.1O2 Materials for Adsorptive Desulfurization
Janik, M. J.
,
Sitamraju, S.
,
Guo, J.
,
Song, C.
05:15 PM
(147g) DFT Study of the Hg Oxidation Mechanism Over the V2O5-TiO2(001) Surface
Suarez Negreira, A.