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

(334k) Molecular Dynamics (Md) Study of T to R Transition in 2ZN-Insulin Hexamer
Harish Vashisth, Cameron F. Abrams
(334e) Dft Investigation On The Stability Of Pt Clusters On Carbon Supports
Chethan Acharya, Heath Turner
(334b) Atomic-Continuum Simulation Of Flow Through “Smart” Porous Materials
Zhengmin Li, Donald Brenner
(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
(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
(334i) The Hydration And Proton Dissociation In The Interaction Between Fluorocarbon-Based Phosphonic Acid And Water Clusters
Qin Liu, Oleg Borodin, Grant D. Smith
(334f) Dft Study on the Kinetics of Hydrogenolyses of Xylene and Toluene
Yousef Sharifi
(334g) Exploring The Hyperthermal Deposition Of Pentacene Through Molecular Simulations
Joseph E. Goose
(334r) Thermodynamic Stability of Hydrogen Storage Material Zn(BH4)2: First-Principles Study
Pabitra Choudhury
(334m) Prediction Of Binding Affinity From Ligand-Macromolecule Interaction Forces
Chandrika Mulakala, Yiannis Kaznessis
(334a) Application of Ewald Summations to Long-Range Dispersion Forces
Pieter J. in 't Veld, Ahmed E. Ismail
(334q) Spatial Grand Canonical Monte Carlo Algorithms For Fluid Simulation
C. J. O'Keeffe, Ruichao Ren
(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
(334l) Monte Carlo Simulation Of Porous Electrodes
(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
(334o) Reactive Molecular Dynamics Study For The Thermal Decomposition Of CF3OCF3
Bangwu Jiang, David J. Keffer, Brian J. Edwards
(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
(334p) Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo
John K. Brennan, Martin Lisal
(334j) In Search Of Bilayer Undulations Via Molecular Dynamics Simulations And Principal Component Analysis
Allison N. Dickey