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.