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
Application of Ewald Summations to Long-Range Dispersion Forces
Pieter J. in 't Veld, Ahmed E. Ismail, Gary S. Grest
Atomic-Continuum Simulation Of Flow Through “Smart” Porous Materials
Zhengmin Li, Donald Brenner
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
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
Dft Investigation On The Stability Of Pt Clusters On Carbon Supports
Chethan Acharya, Heath Turner
Dft Study on the Kinetics of Hydrogenolyses of Xylene and Toluene
Yousef Sharifi, Luke E. K. Achenie
Exploring The Hyperthermal Deposition Of Pentacene Through Molecular Simulations
Joseph E. Goose, Paulette Clancy
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
The Hydration And Proton Dissociation In The Interaction Between Fluorocarbon-Based Phosphonic Acid And Water Clusters
Qin Liu, Oleg Borodin, Grant D. Smith
In Search Of Bilayer Undulations Via Molecular Dynamics Simulations And Principal Component Analysis
Allison N. Dickey, Roland Faller
Molecular Dynamics (Md) Study of T to R Transition in 2ZN-Insulin Hexamer
Harish Vashisth, Cameron F. Abrams
Monte Carlo Simulation Of Porous Electrodes
Kenji Kiyohara, Kinji Asaka
Prediction Of Binding Affinity From Ligand-Macromolecule Interaction Forces
Chandrika Mulakala, Yiannis Kaznessis
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
Reactive Molecular Dynamics Study For The Thermal Decomposition Of CF3OCF3
Bangwu Jiang, David J. Keffer, Brian J. Edwards
Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo
John K. Brennan, Martin Lisal
Spatial Grand Canonical Monte Carlo Algorithms For Fluid Simulation
C. J. O'Keeffe, Ruichao Ren, G. Orkoulas
Thermodynamic Stability of Hydrogen Storage Material Zn(BH4)2: First-Principles Study
Pabitra Choudhury, Venkat R. Bhethanabotla, Elias Stefanakos
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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