Wednesday, November 15, 2006: 8:30 AM-11:00 AM
Imperial B (Hilton San Francisco)
#334 - Best Practices in Electronic Structure Calculations (21012)
This session will include presentations describing the current state of the art in electronic structure simulations. These talks will be geared towards a practical introduction for the non-expert. Topics will include best practices in density functional theory and ab initio methods, simulation techniques for molecules, surfaces, bulk materials, and solvated systems, calculations of structure, spectroscopy, and kinetics, and methods for simulating dynamics.
Chair:	William F. Schneider
CoChair:	Lev Gelb
8:30 AM	334a		Density Functional Calculations Donald G. Truhlar, Yan Zhao, Nathan Schultz, Christopher Cramer, Casey Kelly, Adam Chamberlin, Oksana Tischchenko, Hai Lin
9:00 AM	334b		First-Principles Calculations and Multi-Scale Modeling of Supported Nanocatalysts Andrew M. Rappe
9:30 AM	334c		New Density Functionals Applied to Old Problems Gustavo E. Scuseria
10:00 AM	334d		Elucidation of Structure-Reactivity Relationships Using Quantum Chemistry Jim Pfaendtner, Linda J. Broadbelt
10:30 AM	334e		Simulating Fluid Phase Equilibria and Aggregation from First Principles J. Ilja Siepmann, Matthew J. McGrath, I.-F. Will Kuo, Christopher J. Mundy

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