Skip to main content
Toggle main menu visibility
Menu
Join
Sign In
Communities
Membership
Events
Publications
Learning & Careers
AIChE Home
About
Contact AIChE
Leadership
Events
Communities
Membership
Learning & Careers
Publications
Careers at AIChE
Equity, Diversity, Inclusion
Giving
Students
Young Professionals
Operating councils
Local Sections
Committees
Awards
Communities
Membership
Events
Publications
Learning & Careers
Toggle site search visibility
Sign In
Join
Breadcrumb
Home
Publications
Proceedings
2011 Annual Meeting
Catalysis and Reaction Engineering Division
Computational Catalysis III
2011 Annual Meeting
Session: Computational Catalysis III
Chair
Michael J. Janik
, Pennsylvania State University
Co-Chair
Maria Curet-Arana
, 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
Yanying QI
03:35 PM
(147b) Understanding Hydrocarbon Reactivity In Zeolites with Molecular Dynamics Simulations
Paul M. Zimmerman, Alexis T. Bell
03:55 PM
(147c) A Theoretical Investigation of the Methylation of Olefins by Surface Methyl Groups On Zeolites
Mark N. Mazar, Saleh Al Hashimi, Aditya Bhan, Matteo Cococcioni
04:15 PM
(147d) Density Functional Theory Study of Propane Ammoxidation Over Mo-V-Te-Nb-O M1 Catalyst
Vadim V. Guliants, Muthukumar Kaliappan
04:35 PM
(147e) Active Sites for Olefin Metathesis On WO3 Catalysts : A Density Functional Theory Study
Zhuo Cheng, Cynthia S. Lo
04:55 PM
(147f) Role of Ceria In Ti0.9Ce0.1O2 Materials for Adsorptive Desulfurization
Michael J. Janik, Siddharth Sitamraju, Jiahua Guo, Chunshan Song
05:15 PM
(147g) DFT Study of the Hg Oxidation Mechanism Over the V2O5-TiO2(001) Surface
Ana Suarez Negreira
