AVS 60th International Symposium and Exhibition
    Accelerating Materials Discovery for Global Competitiveness Focus Topic Thursday Sessions

Session MG-ThA
Theory, Computation and Data-Enabled Scientific Discovery

Thursday, October 31, 2013, 2:00 pm, Room 202 B
Moderator: T. Mueller, Johns Hopkins University


  Click here to Download program book for this session  
  in Adobe Acrobat format  

Click a paper to see the details. Presenters are shown in bold type.

2:00pm MG-ThA1
High-throughput Quantum Chemistry and Virtual Screening for Materials Solutions
M.D. Halls, D.J. Giesen, H.S. Kwak, A. Goldberg, T.F. Hughes, Y. Cao, Schrödinger Inc.
2:20pm MG-ThA2
Computational Materials Design: Precious Material Free Catalyst for NO Dissociation
H. Kasai, A.A. Padama, Osaka University, Japan
2:40pm MG-ThA3 Invited Paper
Computer-aided Design of Materials for CO2 Utilisation
N.H. de Leeuw, Unaffiliated, A. Roldan, N. Hollingsworth, J. Goodall, University College London, UK
3:40pm MG-ThA6 Invited Paper
Surface Technology Solutions: Materials Design for Aero-Engine Gas Turbine Applications
J.R. Rodgers, Toth Information Systems Inc., Canada
4:20pm MG-ThA8 Invited Paper
Exploring Electronic Structure in the Search for New Functional Materials
M. Klintenberg, Uppsala University, Sweden
5:00pm MG-ThA10 Invited Paper
Data-Driven Discovery of Physical, Chemical, and Pharmaceutical Materials
B.A. Jones, IBM Almaden Research Center