2007 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Chair

Snurr, R., Northwestern University

Co-Chair

McCabe, C., Vanderbilt University

Presentations

06:30 PM

(334a) Application of Ewald Summations to Long-Range Dispersion Forces
(334j) In Search Of Bilayer Undulations Via Molecular Dynamics Simulations And Principal Component Analysis
(334p) Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo
(334n) Prediction of Mixture Vapor-Liquid Equilibrium from the Peng-Robinson Equation of State with Gex-Based Mixing Rule
(334o) Reactive Molecular Dynamics Study For The Thermal Decomposition Of CF3OCF3
(334s) Thermophysical Properties Of Aromatic Compounds: Coupling Quantum Mechanics And Statistical Thermodynamics
(334l) Monte Carlo Simulation Of Porous Electrodes
(334d) Correlation-Based Coarse Graining Approach To Multiscale Materials Modeling
(334q) Spatial Grand Canonical Monte Carlo Algorithms For Fluid Simulation
(334k) Molecular Dynamics (Md) Study of T to R Transition in 2ZN-Insulin Hexamer
(334m) Prediction Of Binding Affinity From Ligand-Macromolecule Interaction Forces
(334r) Thermodynamic Stability of Hydrogen Storage Material Zn(BH4)2: First-Principles Study
(334g) Exploring The Hyperthermal Deposition Of Pentacene Through Molecular Simulations
(334f) Dft Study on the Kinetics of Hydrogenolyses of Xylene and Toluene
(334i) The Hydration And Proton Dissociation In The Interaction Between Fluorocarbon-Based Phosphonic Acid And Water Clusters
(334c) Computational Chemistry As A Guide For Understanding f-Element Chemistry In Alkaline Solutions
(334h) 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
(334b) Atomic-Continuum Simulation Of Flow Through “Smart” Porous Materials
(334e) Dft Investigation On The Stability Of Pt Clusters On Carbon Supports