| Tuesday, November 6, 2007: 6:30 PM-8:30 PM | |||
| Exhibit Hall B (Salt Palace Convention Center) | |||
Computational Molecular Science and Engineering Forum (21) | |||
| #334 - Poster Session: Computational Molecular Science and Engineering Forum (21000) | |||
| Posters in the broad area of computational molecular science and engineering, including development of new methods and application to engineering problems. Note that nominees for the CoMSEF Graduate Student Award are required to present a poster in this session. | |||
| Chair: | Randy Snurr | ||
| CoChair: | Clare McCabe | ||
| 334a | Application of Ewald Summations to Long-Range Dispersion Forces Pieter J. in 't Veld, Ahmed E. Ismail, Gary S. Grest | ||
| 334b | Atomic-Continuum Simulation Of Flow Through “Smart” Porous Materials Zhengmin Li, Donald Brenner | ||
| 334c | Computational Chemistry As A Guide For Understanding f-Element Chemistry In Alkaline Solutions George S. Goff, Enrique R. Batista, Lia F. Brodnax, Michael R. Cisneros, Felicia L. Taw, Wolfgang Runde | ||
| 334d | Correlation-Based Coarse Graining Approach To Multiscale Materials Modeling Carrie Y. Gao, Phani K. Nukala, Bangwu Jiang, Don M. Nicholson, David J. Keffer, Brian J. Edwards | ||
| 334e | Dft Investigation On The Stability Of Pt Clusters On Carbon Supports Chethan Acharya, Heath Turner | ||
| 334f | Dft Study on the Kinetics of Hydrogenolyses of Xylene and Toluene Yousef Sharifi, Luke E. K. Achenie | ||
| 334g | Exploring The Hyperthermal Deposition Of Pentacene Through Molecular Simulations Joseph E. Goose, Paulette Clancy | ||
| 334h | The Far-Infrared And Far-Raman Spectra Of Stable Metal Carbonyl Complexes At High Dilution. The Combination Of IR, Raman Spectroscopies And Density Functional Theory Shuying Cheng, Martin Tjahjono, Marc Garland | ||
| 334i | The Hydration And Proton Dissociation In The Interaction Between Fluorocarbon-Based Phosphonic Acid And Water Clusters Qin Liu, Oleg Borodin, Grant D. Smith | ||
| 334j | In Search Of Bilayer Undulations Via Molecular Dynamics Simulations And Principal Component Analysis Allison N. Dickey, Roland Faller | ||
| 334k | Molecular Dynamics (Md) Study of T to R Transition in 2ZN-Insulin Hexamer Harish Vashisth, Cameron F. Abrams | ||
| 334l | Monte Carlo Simulation Of Porous Electrodes Kenji Kiyohara, Kinji Asaka | ||
| 334m | Prediction Of Binding Affinity From Ligand-Macromolecule Interaction Forces Chandrika Mulakala, Yiannis Kaznessis | ||
| 334n | Prediction of Mixture Vapor-Liquid Equilibrium from the Peng-Robinson Equation of State with Gex-Based Mixing Rule Ming-Tsung Lee, Meng-Ting Hsieh, Shiang-Tai Lin | ||
| 334o | Reactive Molecular Dynamics Study For The Thermal Decomposition Of CF3OCF3 Bangwu Jiang, David J. Keffer, Brian J. Edwards | ||
| 334p | Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo John K. Brennan, Martin Lisal | ||
| 334q | Spatial Grand Canonical Monte Carlo Algorithms For Fluid Simulation C. J. O'Keeffe, Ruichao Ren, G. Orkoulas | ||
| 334r | Thermodynamic Stability of Hydrogen Storage Material Zn(BH4)2: First-Principles Study Pabitra Choudhury, Venkat R. Bhethanabotla, Elias Stefanakos | ||
| 334s | Thermophysical Properties Of Aromatic Compounds: Coupling Quantum Mechanics And Statistical Thermodynamics Mohamad H. Kassaee, Jared T. Fern, Benjamin M. Hoffman, David J. Keffer, William V. Steele | ||
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