2008 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

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, Vanderbilt University

Presentations

(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, Dimitrios Maroudas
(185o) Lattice Kinetic Monte Carlo Simulations of Continuous Systems
Xiao Liu, Warren D. Seider, Talid Sinno
(185l) Using Molecular Modeling to Understand Enzymatic Cellulose Hydrolysis
Xiongce Zhao, Everett O'Neal, William S. Adney, Michael E. Himmel, Clare McCabe
(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, David J. Keffer
(185x) Investigating Different Levels of Coarse-Graining in Models for Water
Kevin R. Hadley, Clare McCabe
(185z) Investigating Metabolite Turnover Rates Using Constraint-Based Models of Metabolism
Laurence Yang, Radhakrishnan Mahadevan, William R. Cluett
(185t) Comparison of Functionalized Amine Energetics for CO2 Capture
Elaine Mindrup, William F. Schneider
(185a) Density Functional Study of Hydrogen Spillover on Pt and Pd Decorated MoO3
Liang Chen
(185n) A Monte Carlo Simulation Study of Strain-Relief Patterns In Ag / Pt(111) Heteroepitaxy
Joshua D. Howe, Kristen Fichthorn
(185f) Guaranteed Accuracy for Large-Scale Semi-Definite Programs in Electronic Structure Calculations
Frerich J. Keil, Denis Chaykin, Christian Jansson
(185e) Adsorption, Absorption, and Diffusion of Carbon Atoms In L12-Fe3Al Surfaces. A Density Functional Theory Study
Gustavo E. Ramirez-Caballero, Perla Balbuena
(185d) Ceria-Based Oxides for Catalysis Applications Investigated by the DFT+U Approach
Adam D. Mayernick, Michael J. Janik
(185b) Density Functional Theory Methods for Modeling Electrocatalysis: Application to Borohydride Oxidation Over Au and Pt(111)
Gholamreza Rostamikia, Michael J. Janik
(185q) A Computationally Efficient Algorithm for Accurate Local Energy Minimization of Crystal Structures Containing Flexible Molecules
Andrei V. Kazantsev, Panagiotis (Panos) G. Karamertzanis, Claire Adjiman, Costas Pantelides
(185u) Reverse Engineering the Human Platelet: A Computational Framework for Predicting Platelet Activation
Jeremy E. Purvis, Manash S Chatterjee, Lawrence F Brass, Scott L. Diamond
(185ab) Identify Reaction Pathways Via Constrained Optimization
Jhih-Wei Chu, Kevin R. Haas
(185y) Divalent Cations-Dimethylphosphate Complex Formation: Providing Insights into Membrane Fusion In Cells
Zeena K. Issa, Charles W. Manke, Bhanu P. Jena, Jeffrey Potoff
(185m) A Computational Study of C60-Pentacene Heterojunction Interfaces
Rebecca A. Cantrell, Paulette Clancy, Dan Dougherty, Steven W. Robey
(185p) Molecular Dynamics Simulation of Bhet: 1,4-Benzenedicarboxylic Acid 1,4-Bis(2-hydroxyethyl)Ester
Qifei Wang, David J. Keffer
(185i) A Quantum Chemical Approach to Understanding How Gas Phase Conditions Affect the Thermodynamics and Kinetics of Oxidation Catalysis
Rachel B. Getman, William Schneider
(185s) Using Molecular Simulation to Study Wetting Behavior
Eric M. Grzelak, Jeffrey Errington
(185ac) Role of Intersubunit Hydrogen Bond to Urate Oxidase Stability: Molecular Simulation and Experimental Validation
Zhixia Liu, Diannan Lu, Zheng Liu
(185aa) Drug Discovery Methods for Analyzing Properties of Compounds and Ligand-Thyroid Receptor Complexes
Izabela Hartman, Wan-Yi Wu, David W. Wood
(185v) Atomistic Simulation of Membrane Puncture Using a Carbon Nanotube Syringe
Vamshi K. Gangupomu, Franco M. Capaldi
(185w) Multiscale Monte Carlo Study of Epidermal Growth Factor Receptor Diffusion and Dimerization
Stuart D. Collins, Abhijit Chatterjee, Dion Vlachos
(185c) Surface Poisoning of RuO2(110) by Formation of Carbonate
Hangyao Wang, William F. Schneider
(185j) Modeling Short and Long-Range Correlations In Polyelectrolyte Brushes
Tao Jiang, Jianzhong Wu
(185g) First Principle Simulations of Re3 Metal Cluster Binding on An Alumina Support In Hydrogen Environments
Wenguang Lin, Shawn Coleman, William Schneider