PHYSThursday, March 29, 2007

1:20 PM-4:55 PM McCormick Place South -- Room S406A, Level 4, Oral
Capturing Complexity in Physical Sciences Simulation
Liquids and Interfaces
Organizers:Christopher M. Wolverton
Krishnan Raghavachari
Organizer, Presiding:William F. Schneider
1:20 PMSimulating retention in reversed-phase liquid chromatography
J. Ilja Siepmann, Jake L. Rafferty, Li Sun, Mark R. Schure
2:00 PMA molecular-level perspective on vibrational dynamics in liquids
Christine M. Morales, Ward H. Thompson
2:40 PMUsing cluster-based simulations to calculate detailed solvation properties for complex systems
Samuel J. Keasler, Bin Chen, Ricky B. Nellas
3:00 PMIntermission
3:15 PMPhotoinduced isomerization in complex environments from first principles
Todd J. Martinez, Chaehyuk Ko, Benjamin G. Levine, Chutintorn Punwong, Aaron M. Virshup
3:55 PMThe enhanced harmonic Fourier Beads method with novel free energy gradient approximation for quantitative studies of rare events via reaction path ensembles
Ilja V. Khavrutskii, Charles L. Brooks III
4:15 PMExtended-molecule investigations of organic-modified metal and semiconductor surfaces
Chad Risko, Tobin J. Marks, Mark Ratner
4:35 PMWater adsorption on α-Al2O3(0001) surface: A DFT investigation
Víctor A. Ranea, William F. Schneider, Ian Carmichael

Previous Session -- Capturing Complexity in Physical Sciences Simulation

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

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