COMPWednesday, August 19, 2009

8:30 AM-11:10 AM Walter E. Washington Convention Center -- 144A, Oral
Quantum Chemistry
Definitely Flakey Theory? No! Density Functional Theory!
Organizer:Adrian E. Roitberg
Presiding:Sankar Manepalli
8:30 AMAssessment of DFT and NDDO models for Zn molecules, clusters, and biocenters
Elizabeth A. Amin, Donald G. Truhlar, Anastassia Sorkin
9:00 AMComputation of interaction energies via density functional theory with empirical van der Waals corrections
Christos Deligkaris, Jorge H. Rodriguez
9:30 AMDensity functional molecular dynamics calculation of the dissociation constant of liquid water
Marialore Sulpizi, Michiel Sprik
10:00 AMIntermission
10:10 AMDensity functional theory studies of doping in both bulk- and surface-state titania
Run Long, Niall J. English
10:40 AMElectronic coupling matrix elements from charge constrained DFT calculations: A plane wave basis set implementation
Harald Oberhofer, Jochen Blumberger

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The 238th ACS National Meeting, Washington, DC, August 16-20, 2009