| Thursday, 3 November 2005: 8:00 AM-10:30 AM | |||
| 263 (Cincinnati Convention Center) | |||
Computational Molecular Science and Engineering Forum (21) | |||
| #475 - Recent Advances in Molecular Simulation III (21025) | |||
| TBA | |||
| CoChair: | Talid R. Sinno | ||
| Chair: | Paulette Clancy | ||
| 8:00 AM | 475a | A Unified Methodological Framework for the Simulation of Non-Isothermal Ensembles Fernando Escobedo | |
| 8:16 AM | 475b | Automatic Differentiation for Molecular Simulation Derya B. Ozyurt, Paul I. Barton | |
| 8:32 AM | 475c | Improving Free Energy Calculations: Staging Sampling and Fail-Safe Bias Detection Di Wu, David A. Kofke | |
| 8:48 AM | 475d | Detailed Balance and Markov Chain Monte Carlo Simulation with Sequential Updating Ruichao Ren, Gerassimos Orkoulas | |
| 9:04 AM | 475e | A Molecular Design Approach to Peptide Stabilization Sarah Thompson, Sandipan Sinha, Elizabeth Topp, Kyle V. Camarda | |
| 9:20 AM | 475f | Molecular Simulation of the Thermophysical Properties of Fluids: Phase Behavior and Transport Properties Richard J. Sadus | |
| 9:36 AM | 475g | Rheological and Structural Studies of Liquid Decane, Hexadecane, and Tetracosane under Planar Elongational Flow Using Nonequilibrium Molecular Dynamics Simulations Chunggi Baig, Brian J. Edwards, David J. Keffer, Hank D. Cochran | |
| 9:52 AM | 475h | Structure and Electronic Properties of Acene-Functionalized Polyhedral Oligomeric Silsesquioxanes (Poss) Molecules Feng Qi, Murat Durandurdu, John Kieffer | |
| 10:08 AM | 475i | First-Principles Studies of the Electronic Properties of Hfo2 on Sic Jongwoo Choi, Carey Tanner, Jane P. Chang | |
| Sponsor: | Computational Molecular Science and Engineering Forum | ||
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