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 PMFirst Principle Simulations Of Reactions In Organic Solvents
Veronique Van Speybroeck, Michel Waroquier, Norbert De Kimpe, Matthias D'hooghe
3:51 PMPrediction of Thermodynamics and Surface Reactions of Complex Metal Hydrides
Bing Dai, Karl Johnson, Sudhakar V. Alapati, David S. Sholl
4:12 PMThermodynamics From First Principles: Phase Diagramm And Thermodynamic Properties Of Oxygen Adsorbed On Ni(111)
Frerich J. Keil, Cesar Lazo
4:33 PMQuantum Dots On Al(110): New Lattice Models For Thin-Film Growth Based On First Principles
Yogesh Tiwary, Kristen A. Fichthorn
4:54 PMStructure, Interconversion And Reactivity Of Point-Like Surface Defects On Amorphous Silica
Chin-Lung Kuo, Min-Chan Kim, Gyeong S. Hwang
5:15 PMUsing First-Principles Calculations and Cluster Expansions to Model Hydrogen Diffusion in Metal Alloys
Lymarie Semidey-Flecha, David S. Sholl
5:36 PMFirst-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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