2007 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Chair

Randy Snurr, Northwestern University

Co-Chair

Clare McCabe, Vanderbilt University

Presentations

06:30 PM

(334a) Application of Ewald Summations to Long-Range Dispersion Forces
Pieter J. in 't Veld, Ahmed E. Ismail
(334j) In Search Of Bilayer Undulations Via Molecular Dynamics Simulations And Principal Component Analysis
Allison N. Dickey
(334p) Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo
John K. Brennan, Martin Lisal
(334n) Prediction of Mixture Vapor-Liquid Equilibrium from the Peng-Robinson Equation of State with Gex-Based Mixing Rule
Ming-Tsung Lee, Meng-Ting Hsieh
(334o) Reactive Molecular Dynamics Study For The Thermal Decomposition Of CF3OCF3
Bangwu Jiang, David J. Keffer, Brian J. Edwards
(334s) 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
(334l) Monte Carlo Simulation Of Porous Electrodes
(334d) Correlation-Based Coarse Graining Approach To Multiscale Materials Modeling
Carrie Y. Gao, Phani K. Nukala, Bangwu Jiang, Donald M. Nicholson, David J. Keffer, Brian J. Edwards
(334q) Spatial Grand Canonical Monte Carlo Algorithms For Fluid Simulation
C. J. O'Keeffe, Ruichao Ren
(334k) Molecular Dynamics (Md) Study of T to R Transition in 2ZN-Insulin Hexamer
Harish Vashisth, Cameron F. Abrams
(334m) Prediction Of Binding Affinity From Ligand-Macromolecule Interaction Forces
Chandrika Mulakala, Yiannis Kaznessis
(334r) Thermodynamic Stability of Hydrogen Storage Material Zn(BH4)2: First-Principles Study
Pabitra Choudhury
(334g) Exploring The Hyperthermal Deposition Of Pentacene Through Molecular Simulations
Joseph E. Goose
(334f) Dft Study on the Kinetics of Hydrogenolyses of Xylene and Toluene
Yousef Sharifi
(334i) The Hydration And Proton Dissociation In The Interaction Between Fluorocarbon-Based Phosphonic Acid And Water Clusters
Qin Liu, Oleg Borodin, Grant D. Smith
(334c) Computational Chemistry As A Guide For Understanding f-Element Chemistry In Alkaline Solutions
Enrique R. Batista, Lia F. Brodnax, Michael R. Cisneros, Felicia L. Taw
(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
Martin Tjahjono, Marc Garland, Shuying Cheng
(334b) Atomic-Continuum Simulation Of Flow Through “Smart” Porous Materials
Zhengmin Li, Donald Brenner
(334e) Dft Investigation On The Stability Of Pt Clusters On Carbon Supports
Chethan Acharya, Heath Turner