| Wednesday, November 7, 2007: 3:30 PM-6:00 PM | |||
| Grand Ballroom F (Salt Palace Convention Center) | |||
Computational Molecular Science and Engineering Forum (21) | |||
| #472 - First-Principles Simulations of Condensed Phases (21008) | |||
| We invite papers concerning all types of first-principles simulations in bulk-phase or surface systems. These might include (but are not limited to) density functional theory studies of material properties, phase equilibria, and chemical reactions in solution or at interfaces. | |||
| Chair: | Lev Gelb | ||
| CoChair: | Kendall T. Thomson | ||
| 3:30 PM | 472a | First Principle Simulations Of Reactions In Organic Solvents Veronique Van Speybroeck, Michel Waroquier, Norbert De Kimpe, Matthias D'hooghe | |
| 3:51 PM | 472b | Prediction of Thermodynamics and Surface Reactions of Complex Metal Hydrides Bing Dai, Karl Johnson, Sudhakar V. Alapati, David S. Sholl | |
| 4:12 PM | 472c | Thermodynamics From First Principles: Phase Diagramm And Thermodynamic Properties Of Oxygen Adsorbed On Ni(111) Frerich J. Keil, Cesar Lazo | |
| 4:33 PM | 472d | Quantum Dots On Al(110): New Lattice Models For Thin-Film Growth Based On First Principles Yogesh Tiwary, Kristen A. Fichthorn | |
| 4:54 PM | 472e | Structure, Interconversion And Reactivity Of Point-Like Surface Defects On Amorphous Silica Chin-Lung Kuo, Min-Chan Kim, Gyeong S. Hwang | |
| 5:15 PM | 472f | Using First-Principles Calculations and Cluster Expansions to Model Hydrogen Diffusion in Metal Alloys Lymarie Semidey-Flecha, David S. Sholl | |
| 5:36 PM | 472g | First-Principles Theoretical Analysis Of Carbon Nanostructures And New Carbon Allotropes Tejinder Singh, Michael J. Behr, Mayur S. Valipa, Eray S. Aydil, Dimitrios Maroudas | |
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