COMPSunday, August 16, 2009

1:00 PM-4:20 PM Walter E. Washington Convention Center -- 146C, Oral
Simulation of (Bio)Organic-Inorganic Interfaces and Nanostructures Using MD, MC, and Multiscale Approaches
Nanoscale Interfaces and Energy Transport
Organizer, Presiding:Hendrik Heinz
1:00 PMIntroductory Remarks
1:05 PMSimulations of interfaces and nanostructures using first principles based methods
William A. Goddard III
1:40 PMPercolation in networks of nanorods
Tanja Schilling, Mark A. Miller, Swetlana Jungblut
2:15 PMThe workings of nitrogenase and new developments of the projector augmented wave method
Peter E. Bloechl, Johannes Kaestner, Sascha Hemmen
2:50 PMIntermission
3:05 PMMolecular dynamics study of the effect of inorganic ions on the aggregation of carbocyanine dyes in aqueous solution
Artem E. Masunov
3:40 PMConservative algorithm for an adaptive change of resolution in mixed atomistic/coarse-grained multiscale simulations
Andreas Heyden
4:00 PMDensity dependence of azobenzene switching on gold: A mean field/quantum chemistry study
Christopher Chapman, Irina Paci

Simulation of (Bio)Organic-Inorganic Interfaces and Nanostructures Using MD, MC, and Multiscale Approaches -- Next Session

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

Symposium Grid -- Nanoscience -- Session Listing

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