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
2008 Annual Meeting
Catalysis and Reaction Engineering Division
Computational Catalysis IV
2008 Annual Meeting
Session: Computational Catalysis IV
TBA
Chair
John Kitchin
, Carnegie Mellon University
Co-Chair
Kendall T. Thomson
, Purdue University
Presentations
08:30 AM
(585a) Alkylation of Benzene with Ethene over H-ZSM-5 – A Multiscale Investigation
Niels Hansen, Till Brüggemann, Rajamani Krishna, Jasper M. Van Baten, Frerich J. Keil, Alexis T. Bell
08:55 AM
(585b) Catalytic Ethanol Decomposition: An Example for Reducing Brute-Force DFT Work for Surface Reactivity by Combining BEP and Scaling Relations
Peter Ferrin, Dante Simonetti, Shampa Kandoi, James A. Dumesic, Jens Norskov, Manos Mavrikakis
09:20 AM
(585c) Selective Hydrogenation of the Oxygenates : The Influence of the Nature of the Solvent
Nishant K. Sinha, Matthew Neurock
09:45 AM
(585d) Structure Characteristics of Hydration Layer Confined to Slab Geometry of Rutile(110)
Xing Feng, Mingjie Wei, Qing Shao, Linghong Lu, Xiaohua Lu
10:10 AM
(585e) Relating the Electronic Structure of the Oxide Support to the Chemical Activity of Au/oxide Catalysts: A First Principles Study
Siris Laursen, Suljo Linic
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
Agalya Govindasamy, Yaroslav Kapustin, Vadim V. Guliants
