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 AMDensity Functional Calculations
Donald G. Truhlar, Yan Zhao, Nathan Schultz, Christopher Cramer, Casey Kelly, Adam Chamberlin, Oksana Tischchenko, Hai Lin
9:00 AMFirst-Principles Calculations and Multi-Scale Modeling of Supported Nanocatalysts
Andrew M. Rappe
9:30 AMNew Density Functionals Applied to Old Problems
Gustavo E. Scuseria
10:00 AMElucidation of Structure-Reactivity Relationships Using Quantum Chemistry
Jim Pfaendtner, Linda J. Broadbelt
10:30 AMSimulating 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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