Monday, November 17, 2008: 6:00 PM-8:30 PM
Exhibit Hall A (Pennsylvania Convention Center)

Computational Molecular Science and Engineering Forum (21)

#185 - Poster Session: Computational Molecular Science and Engineering Forum (21001)
Posters in the broad area of computational molecular science and engineering are welcome. Note that nominees for the CoMSEF Graduate Student Award are required to present a poster in this session.
Chair:Clare McCabe
Density Functional Study of Hydrogen Spillover on Pt and Pd Decorated MoO3
Liang Chen
Density Functional Theory Methods for Modeling Electrocatalysis: Application to Borohydride Oxidation Over Au and Pt(111)
Gholamreza Rostamikia, Michael J. Janik
Surface Poisoning of RuO2(110) by Formation of Carbonate
Hangyao Wang, William F. Schneider
Ceria-Based Oxides for Catalysis Applications Investigated by the DFT+U Approach
Adam D. Mayernick, Michael Janik
Adsorption, Absorption, and Diffusion of Carbon Atoms In L12-Fe3Al Surfaces. A Density Functional Theory Study
Gustavo E. Ramirez-Caballero, Perla B. Balbuena
Guaranteed Accuracy for Large-Scale Semi-Definite Programs in Electronic Structure Calculations
Frerich J. Keil, Denis Chaykin, Christian Jansson
First Principle Simulations of Re3 Metal Cluster Binding on An Alumina Support In Hydrogen Environments
Wenguang Lin, Shawn Coleman, William Schneider
First-Principles Theoretical Analysis of Carbon Allotropes and Nanostructures Formed through Exposure of Multi-Walled Carbon Nanotubes to Hydrogen Plasmas
Tejinder Singh, Michael J. Behr, Andre R. Muniz, Eray S. Aydil, Dimitrios Maroudas
A Quantum Chemical Approach to Understanding How Gas Phase Conditions Affect the Thermodynamics and Kinetics of Oxidation Catalysis
Rachel B. Getman, William Schneider
Modeling Short and Long-Range Correlations In Polyelectrolyte Brushes
Tao Jiang, Jianzhong Wu
Mechanism of Cellulose Hydrolysis : Molecular and Experimental Perspective
Suma Peri
Using Molecular Modeling to Understand Enzymatic Cellulose Hydrolysis
Xiongce Zhao, Everett O'Neal, William S. Adney, Michael E. Himmel, Clare McCabe
A Computational Study of C60-Pentacene Heterojunction Interfaces
Rebecca A. Cantrell, Paulette Clancy, Dan Dougherty, Steven W. Robey
A Monte Carlo Simulation Study of Strain-Relief Patterns In Ag / Pt(111) Heteroepitaxy
Joshua D. Howe, Kristen A. Fichthorn
Lattice Kinetic Monte Carlo Simulations of Continuous Systems
Xiao Liu, Warren D. Seider, Talid Sinno
Molecular Dynamics Simulation of Bhet: 1,4-Benzenedicarboxylic Acid 1,4-Bis(2-hydroxyethyl)Ester
Qifei Wang, David Keffer
A Computationally Efficient Algorithm for Accurate Local Energy Minimization of Crystal Structures Containing Flexible Molecules
Andrei V. Kazantsev, Panagiotis G. Karamertzanis, Claire S. Adjiman, Constantinos C. Pantelides
Self-Consistent Thermostatting of Molecular Dynamics Simulation In the Presence of Inhomogeneous, Non-Equilibrium Fields through Multiscale Modeling
Ruichang Xiong, Rebecca L. Empting, Ian C. Morris, Jared T. Fern, David J. Keffer
Using Molecular Simulation to Study Wetting Behavior
Eric M. Grzelak, Jeffrey R. Errington
Comparison of Functionalized Amine Energetics for CO2 Capture
Elaine Mindrup, William F. Schneider
Reverse Engineering the Human Platelet: A Computational Framework for Predicting Platelet Activation
Jeremy E. Purvis, Manash S Chatterjee, Lawrence F Brass, Scott L. Diamond
Atomistic Simulation of Membrane Puncture Using a Carbon Nanotube Syringe
Vamshi K. Gangupomu, Franco M. Capaldi
Multiscale Monte Carlo Study of Epidermal Growth Factor Receptor Diffusion and Dimerization
Stuart D. Collins, Abhijit Chatterjee, Dion Vlachos
Investigating Different Levels of Coarse-Graining in Models for Water
Kevin R. Hadley, Clare McCabe
Divalent Cations-Dimethylphosphate Complex Formation: Providing Insights into Membrane Fusion In Cells
Zeena K. Issa, Charles W. Manke, Bhanu P. Jena, Jeffrey J. Potoff
Investigating Metabolite Turnover Rates Using Constraint-Based Models of Metabolism
Laurence Yang, Radhakrishnan Mahadevan, William R. Cluett
Drug Discovery Methods for Analyzing Properties of Compounds and Ligand-Thyroid Receptor Complexes
Izabela Hartman, Wan-Yi Wu, David W. Wood
Identify Reaction Pathways Via Constrained Optimization
Jhih-Wei Chu, Kevin R. Haas
Role of Intersubunit Hydrogen Bond to Urate Oxidase Stability: Molecular Simulation and Experimental Validation
Zhixia Liu, Diannan Lu, Zheng Liu

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