Session: Poster Session: Computational Molecular Science and Engineering Forum (2008 Annual Meeting)

Monday, November 17, 2008: 6:00 PM

Exhibit Hall A (Pennsylvania Convention Center)

Description:

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.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

Clare McCabe
Email: c.mccabe@vanderbilt.edu

(185a) Density Functional Study of Hydrogen Spillover on Pt and Pd Decorated MoO3
Liang Chen

(185aa) Drug Discovery Methods for Analyzing Properties of Compounds and Ligand-Thyroid Receptor Complexes
Izabela Hartman, Wan-Yi Wu and David W. Wood

(185ab) Identify Reaction Pathways Via Constrained Optimization
Jhih-Wei Chu and Kevin R. Haas

(185ac) Role of Intersubunit Hydrogen Bond to Urate Oxidase Stability: Molecular Simulation and Experimental Validation
Zhixia Liu, Diannan Lu and Zheng Liu

(185b) Density Functional Theory Methods for Modeling Electrocatalysis: Application to Borohydride Oxidation Over Au and Pt(111)
Gholamreza Rostamikia and Michael J. Janik

(185c) Surface Poisoning of RuO2(110) by Formation of Carbonate
Hangyao Wang and William F. Schneider

(185d) Ceria-Based Oxides for Catalysis Applications Investigated by the DFT+U Approach
Adam D. Mayernick and Michael Janik

(185e) Adsorption, Absorption, and Diffusion of Carbon Atoms In L1₂-Fe₃Al Surfaces. A Density Functional Theory Study
Gustavo E. Ramirez-Caballero and Perla B. Balbuena

(185f) Guaranteed Accuracy for Large-Scale Semi-Definite Programs in Electronic Structure Calculations
Frerich J. Keil, Denis Chaykin and Christian Jansson

(185g) First Principle Simulations of Re3 Metal Cluster Binding on An Alumina Support In Hydrogen Environments
Wenguang Lin, Shawn Coleman and William Schneider

(185h) 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 and Dimitrios Maroudas

(185i) A Quantum Chemical Approach to Understanding How Gas Phase Conditions Affect the Thermodynamics and Kinetics of Oxidation Catalysis
Rachel B. Getman and William Schneider

(185j) Modeling Short and Long-Range Correlations In Polyelectrolyte Brushes
Tao Jiang and Jianzhong Wu

(185l) Using Molecular Modeling to Understand Enzymatic Cellulose Hydrolysis
Xiongce Zhao, Everett O'Neal, William S. Adney, Michael E. Himmel and Clare McCabe

(185m) A Computational Study of C₆₀-Pentacene Heterojunction Interfaces
Rebecca A. Cantrell, Paulette Clancy, Dan Dougherty and Steven W. Robey

(185n) A Monte Carlo Simulation Study of Strain-Relief Patterns In Ag / Pt(111) Heteroepitaxy
Joshua D. Howe and Kristen A. Fichthorn

(185o) Lattice Kinetic Monte Carlo Simulations of Continuous Systems
Xiao Liu, Warren D. Seider and Talid Sinno

(185p) Molecular Dynamics Simulation of Bhet: 1,4-Benzenedicarboxylic Acid 1,4-Bis(2-hydroxyethyl)Ester
Qifei Wang and David J. Keffer

(185q) A Computationally Efficient Algorithm for Accurate Local Energy Minimization of Crystal Structures Containing Flexible Molecules
Andrei V. Kazantsev, Panagiotis G. Karamertzanis, Claire S. Adjiman and Constantinos C. Pantelides

(185r) 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 and David J. Keffer

(185s) Using Molecular Simulation to Study Wetting Behavior
Eric M. Grzelak and Jeffrey R. Errington

(185t) Comparison of Functionalized Amine Energetics for CO₂ Capture
Elaine Mindrup and William F. Schneider

(185u) Reverse Engineering the Human Platelet: A Computational Framework for Predicting Platelet Activation
Jeremy E. Purvis, Manash S Chatterjee, Lawrence F Brass and Scott L. Diamond

(185v) Atomistic Simulation of Membrane Puncture Using a Carbon Nanotube Syringe
Vamshi K. Gangupomu and Franco M. Capaldi

(185w) Multiscale Monte Carlo Study of Epidermal Growth Factor Receptor Diffusion and Dimerization
Stuart D. Collins, Abhijit Chatterjee and Dion Vlachos

(185x) Investigating Different Levels of Coarse-Graining in Models for Water
Kevin R. Hadley and Clare McCabe

(185y) Divalent Cations-Dimethylphosphate Complex Formation: Providing Insights into Membrane Fusion In Cells
Zeena K. Issa, Charles W. Manke, Bhanu P. Jena and Jeffrey J. Potoff

(185z) Investigating Metabolite Turnover Rates Using Constraint-Based Models of Metabolism
Laurence Yang, Radhakrishnan Mahadevan and William R. Cluett

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