PHYSTuesday, 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
Organizers:Christopher M. Wolverton
Krishnan Raghavachari
Organizer, Presiding:William F. Schneider
1:20 PMPredicting the thermodynamics and initial kinetics of complex hydride systems
J. Karl Johnson, Sudhakar Alapati, Bing Dai, David S. Sholl
2:00 PMNovel combinations of high density hydrogen storage materials
Christopher Wolverton, Andrea Sudik, Jun Yang, Don Siegel
2:20 PMFirst-principles density functional studies of high-performance hydrogen storage materials
Vidvuds Ozolins, Alireza Akbarzadeh, Eric H. Majzoub, Donald Siegel, Christopher Wolverton
3:00 PMIntermission
3:15 PMComputational search for dehydrogenation pathways and destabilization schemes in complex metal hydrides
Donald J Siegel, Chris Wolverton, Vidvuds Ozolins
3:35 PMOxidation mechanism and ferryl formation on alpha-Fe2O3 (0001) surface
Anne M. Chaka, Emily A. A. Jarvis
4:15 PMThe surface science of TiO2: Insights from first principles simulations
Annabella Selloni

Previous Session -- Capturing Complexity in Physical Sciences Simulation -- Next Session

Symposium Grid -- Division of Physical Chemistry -- Session Listing

The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007