| Thursday, November 20, 2008: 8:30 AM-11:00 AM | |||
| Room 106-B (Pennsylvania Convention Center) | |||
Computational Molecular Science and Engineering Forum (21) | |||
| #596 - First-Principles Simulations I (21000) | |||
| 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 D. Gelb | ||
| CoChair: | Lawrence R. Pratt | ||
| 8:30 AM | 596a | First-Principles Simulations of Noble Gases Dissolved in Liquid Silica Liqun Zhang, Dan Lacks, James Van Orman | |
| 8:49 AM | 596b | First Principles Simulations of Aqueous Systems J. Ilja Siepmann, Kelly E. Anderson, Matthew J. McGrath, I.-F. Will Kuo, Christopher J. Mundy | |
| 9:08 AM | 596c | An Approach for Developing Intermolecular Models for Use within Saft-Vr from Quantum Mechanical Calculations and Experimental Data Beatriz Giner, Timothy Sheldon, Michaela Pollock, Claire S. Adjiman, Amparo Galindo, George Jackson, Denis Jacquemin, Valerie Wathelet, Eric A. Perpete | |
| 9:27 AM | 596d | DFT Calculation of 29Si-1H Indirect Spin-Spin Coupling Constants In Organoalkoxysilanes Jyothirmai Ambati, Stephen E. Rankin | |
| 9:46 AM | 596e | First Principles Monte Carlo Simulations of Elemental Fluid Phase Equilibria Lev D. Gelb | |
| 10:05 AM | 596f | A Computational Study of Peptide Bond Hydrolysis Bin Pan, Bernhardt L. Trout | |
| 10:24 AM | 596g | Ab Initio and Molecular Simulation of Viscoelastic Surfactants Solutions: Effect of Counter Ions Abdullah Sultan, P.B. Balbuena, A.D. Hill, H.a. Nasr-El-Din | |
| 10:43 AM | 596h | Hydrazine Vapor-Liquid Equilibrium Prediction Using Gibbs Ensemble Monte Carlo Simulations with Opls-AA Force Field Parameters for Bonded Interactions Using Ab Initio Methods Martha C. Mitchell | |
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