PHYSThursday, 14 September 2006

1:20 PM-5:20 PM Grand Hyatt San Francisco -- San Miguel, Oral
Cyber Science, Chemistry
Cyber Science Electronic Structure
Organizers:Mark S. Gordon
Teresa Head-Gordon
Presiding:Kim K Baldridge
1:20 PMParallelization in quantum chemistry
Michael W. Schmidt
2:00 PMUse of components in high performance chemistry
Theresa L. Windus, Joseph P. Kenny, Mark S. Gordon, Curtis L. Janssen
2:40 PMDyson orbitals for the ground and excited state ionization in the EOM formalism: Theory and applications
Melania Oana, Anna I. Krylov
3:00 PMIntermission
3:20 PMModel rearrangements of peptide backbone-radicals via intramolecular hydrogen-atom transfer
Damian Moran, Leo Radom
3:40 PMCyber-enabled coupled cluster theory
T. Daniel Crawford
4:20 PMParallel calculation of coupled cluster energies using array files
Tomasz Janowski, Alan R. Ford, Peter Pulay
5:00 PMAccurate evaluation of charge-penetration within the effective fragment potential (EFP2) model: New insights in p-p interactions: Complexes of benzene and its substituents
Lyudmila V. Slipchenko, Mark S. Gordon

Previous Session -- Cyber Science, Chemistry

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

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006