Computational Molecular Science and Engineering Forum | |||
| Session 334 - Best Practices in Electronic Structure Calculations | |||
| 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 | ||
| CoSponsor(s): | Thermodynamics and Transport Properties | ||
| 334a | Density Functional Calculations Donald G. Truhlar, Yan Zhao, Nathan Schultz, Christopher Cramer, Casey Kelly, Adam Chamberlin, Oksana Tischchenko, Hai Lin | ||
| 334b | First-Principles Calculations and Multi-Scale Modeling of Supported Nanocatalysts Andrew M. Rappe | ||
| 334c | New Density Functionals Applied to Old Problems Gustavo E. Scuseria | ||
| 334d | Elucidation of Structure-Reactivity Relationships Using Quantum Chemistry Jim Pfaendtner, Linda J. Broadbelt | ||
| 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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