2009 Annual Meeting

Session: First-Principles Simulation of Condensed Phases: Bulk Materials

Chair

Lev D. Gelb, Washington University in St. Louis

Co-Chair

Presentations

08:30 AM

(358a) Modeling of Bulk Metallic Glass Membranes for H2 Separation/Purification
Stephen L. Garrison, Kyle Brinkman, Paul Korinko, Thad Adams

08:51 AM

(358b) On the Mechanism of Proton Transport in Model Perfluorosulfonic Acid Systems: Ab Initio Molecular Dynamics Simulations
Bradley Habenicht, Stephen Paddison

09:12 AM

(358c) Energetics of Proton Transfer of Hydrated Perfluorosulfonic Acids
Shenghong Zhang, Stephen Paddison, David J. Keffer

09:33 AM

(358d) Displacement Pathways in Bismuth Pyrochlores
Jose Hinojosa, Juan C. Nino

09:54 AM

(358e) First-Principles Theoretical Analysis of Pure and Hydrogenated Crystalline Carbon Phases and Nanostructures
Tejinder Singh, Michael J. Behr, Eray S. Aydil, Dimitrios Maroudas

10:15 AM

(358f) Ab Initio Crystal Structure Prediction of Flexible Molecules
Andrei V. Kazantsev, Claire S. Adjiman, Panos G. Karamertzanis