Session: Computational Catalysis I - Databases and Informatics (2011 Annual Meeting)

Monday, October 17, 2011: 8:30 AM

200 B (Minneapolis Convention Center)

Description:

This session focuses on the use of databases and informatics in catalysis. This session is by invitation only and will consist of a keynote lecture, 3 invited talks, and a 40 minute panel discussion about the development and utilization of databases and informatics strategies in the catalysis community. The aim of this discussion is to identify uses and concerns about databases, and to foster collaborative relationships between members of the community.

Sponsor:

Catalysis and Reaction Engineering Division

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

William F. Schneider
Email: wschneider@nd.edu

Co-Chair:

John R. Kitchin
Email: jkitchin@andrew.cmu.edu

8:30 AM

(18a) Database Driven Discovery of Materials and Catalysts
Thomas Bligaard

9:10 AM

(18b) Fuels and Chemicals From Biomass: Challenges and Opportunities From a Systems Perspective
Prodromos Daoutidis

9:30 AM

(18c) Materials Design Workbench: An Open-Access Database for Materials and Molecular Design
Glen Allen Ferguson, Jeff Greeley, Peter Zapol, Larry A. Curtiss, Svetlozar Evtimov Nestorov, Ian T. Foster, David Landis, Jens Strabo Hummelshøj, Karsten W. Jacobsen, Thomas Bligaard and Jens Nørskov

9:50 AM

(18d) Model-Based Design of Catalysts
W. Nicholas Delgass, Mahdi Abu-Omar, James M. Caruthers, Fabio Ribeiro, William F. Schneider, Kendall T. Thomson, Grigori Medvedev, Jun Wang, John Clay, Mary Jones, Wen-Sheng Lee, Jorge Pazmino, Kaiwalya Sabnis, Mayank Shakhar, Stephen D. Stamatis, Jeffery M. Switzer, D. Keith Steelman, Nicholas Travia, W. Damion Williams and Silei Xiong

10:10 AM

Panel Discussion

See more of this Group/Topical: Catalysis and Reaction Engineering Division

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