Thursday, April 10, 2008: 8:30 AM-12:00 PM
Room 349 (New Orleans Convention Center)

Computational Molecular Science and Engineering Forum (21)

#226 - Computational Molecular Science and Engineering Forum (21000)
This session is a ghost session set-up to insure that Group 21, Computational Molecular Science and Engineering Forum, appears with its message on the Web.
Chair:William F. Schneider
CoChair:David Bruce
8:30 AMBinding Energetics of Sulfur Dioxide and Dimethyl Ether Using Both Ab Initio and Molecular Simulation Methods
MaryBeth Helen Ketko, Jeffrey Potoff
8:55 AMComputational Design of Materials for Hydrogen Storage
Qiang Sun, Qian Wang, Puru Jena
9:20 AMFree-Volume Holes in Poly(vinyl acetate) by Molecular Simulation: Comparison with Hole Theory, Pals Measurement and Free-Volume Theory
Hongling Lv, Baoguo Wang, Jichu Yang
9:45 AMAdsorption of Methanol, Ethanol, and Acetaldehyde on Small Rhodium Clusters
David Bruce, Walter Torres, James G Goodwin, Jr
10:10 AMDFT Estimation of Surface Energy of Different Surfaces Morphology in Heterogeneous Catalyst
Rajib Mukherjee, A. Palazoglu, Jose Romagnoli
10:35 AMMolecular Modeling of the Adsorption Behavior of Normal Alkanes on Silica Surfaces
Xu Wang, Phillip Choi
11:00 AMMonte Carlo Simulations for the Adsorption of Precursors Inside Zeoltie Pores during the Synthesis of Metal Nanowires
Javier Huertas, Leonel Quiñones, Maria Martinez
11:25 AMLocating Optimum Orientations of Adsorbed Protein on a Solid Surface Using a Hybrid Genetic Algorithm and Spatial Grid Method
Tao Wei, Shengjing Mu, Aiichiro Nakano, Katherine Shing
11:50 AMComputer Simulation of Single Dendrimer Nanocarrier Loaded with Drug Molecules
Igor Neelov, Nikolay Balabaev, Mikhail Mazo, Anatoly Darinskii

See more of Computational Molecular Science and Engineering Forum - Jointly Co-sponsored with ACS - (Please see Topical TA and the ACS Program)

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