| PHYS | Tuesday, March 27, 2007 | ||
1:20 PM-4:55 PM McCormick Place South -- Room S401B/C, Level 4, Oral | |||
Capturing Complexity in Physical Sciences Simulation | |||
| Oxides and Hydrides | |||
| Sponsored by: | PHYS | ||
| Cosponsored by: | COMP | ||
| Organizers: | Christopher M. Wolverton Krishnan Raghavachari | ||
| Organizer, Presiding: | William F. Schneider | ||
| 1:20 PM | 170 | Predicting the thermodynamics and initial kinetics of complex hydride systems J. Karl Johnson, Sudhakar Alapati, Bing Dai, David S. Sholl | |
| 2:00 PM | 171 | Novel combinations of high density hydrogen storage materials Christopher Wolverton, Andrea Sudik, Jun Yang, Don Siegel | |
| 2:20 PM | 172 | First-principles density functional studies of high-performance hydrogen storage materials Vidvuds Ozolins, Alireza Akbarzadeh, Eric H. Majzoub, Donald Siegel, Christopher Wolverton | |
| 3:00 PM | Intermission | ||
| 3:15 PM | 173 | Computational search for dehydrogenation pathways and destabilization schemes in complex metal hydrides Donald J Siegel, Chris Wolverton, Vidvuds Ozolins | |
| 3:35 PM | 174 | Oxidation mechanism and ferryl formation on alpha-Fe2O3 (0001) surface Anne M. Chaka, Emily A. A. Jarvis | |
| 4:15 PM | 175 | The surface science of TiO2: Insights from first principles simulations Annabella Selloni | |
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The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007