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

McCabe, C., Vanderbilt University

Presentations

(185h) First-Principles Theoretical Analysis of Carbon Allotropes and Nanostructures Formed through Exposure of Multi-Walled Carbon Nanotubes to Hydrogen Plasmas
Singh, T., Behr, M. J., Muniz, A. R., Aydil, E. S., Maroudas, D.
(185o) Lattice Kinetic Monte Carlo Simulations of Continuous Systems
Liu, X., Seider, W. D., Sinno, T.
(185l) Using Molecular Modeling to Understand Enzymatic Cellulose Hydrolysis
Zhao, X., O'Neal, E., Adney, W. S., Himmel, M. E., McCabe, C.
(185r) Self-Consistent Thermostatting of Molecular Dynamics Simulation In the Presence of Inhomogeneous, Non-Equilibrium Fields through Multiscale Modeling
Xiong, R., Empting, R. L., Morris, I. C., Fern, J. T., Keffer, D. J.
(185x) Investigating Different Levels of Coarse-Graining in Models for Water
Hadley, K. R., McCabe, C.
(185z) Investigating Metabolite Turnover Rates Using Constraint-Based Models of Metabolism
Yang, L., Mahadevan, R., Cluett, W. R.
(185t) Comparison of Functionalized Amine Energetics for CO2 Capture
Mindrup, E., Schneider, W. F.
(185a) Density Functional Study of Hydrogen Spillover on Pt and Pd Decorated MoO3
Chen, L.
(185n) A Monte Carlo Simulation Study of Strain-Relief Patterns In Ag / Pt(111) Heteroepitaxy
Howe, J. D., Fichthorn, K.
(185f) Guaranteed Accuracy for Large-Scale Semi-Definite Programs in Electronic Structure Calculations
Keil, F. J., Chaykin, D., Jansson, C.
(185e) Adsorption, Absorption, and Diffusion of Carbon Atoms In L12-Fe3Al Surfaces. A Density Functional Theory Study
Ramirez-Caballero, G. E., Balbuena, P.
(185d) Ceria-Based Oxides for Catalysis Applications Investigated by the DFT+U Approach
Mayernick, A. D., Janik, M. J.
(185b) Density Functional Theory Methods for Modeling Electrocatalysis: Application to Borohydride Oxidation Over Au and Pt(111)
Rostamikia, G., Janik, M. J.
(185q) A Computationally Efficient Algorithm for Accurate Local Energy Minimization of Crystal Structures Containing Flexible Molecules
Kazantsev, A. V., Karamertzanis, P. G., Adjiman, C., Pantelides, C.
(185u) Reverse Engineering the Human Platelet: A Computational Framework for Predicting Platelet Activation
Purvis, J. E., Chatterjee, M. S., Brass, L. F., Diamond, S. L.
(185ab) Identify Reaction Pathways Via Constrained Optimization
Chu, J. W., Haas, K. R.
(185y) Divalent Cations-Dimethylphosphate Complex Formation: Providing Insights into Membrane Fusion In Cells
Issa, Z. K., Manke, C. W., Jena, B. P., Potoff, J.
(185m) A Computational Study of C60-Pentacene Heterojunction Interfaces
Cantrell, R. A., Clancy, P., Dougherty, D., Robey, S. W.
(185p) Molecular Dynamics Simulation of Bhet: 1,4-Benzenedicarboxylic Acid 1,4-Bis(2-hydroxyethyl)Ester
Wang, Q., Keffer, D. J.
(185i) A Quantum Chemical Approach to Understanding How Gas Phase Conditions Affect the Thermodynamics and Kinetics of Oxidation Catalysis
Getman, R. B., Schneider, W.
(185s) Using Molecular Simulation to Study Wetting Behavior
Grzelak, E. M., Errington, J.
(185ac) Role of Intersubunit Hydrogen Bond to Urate Oxidase Stability: Molecular Simulation and Experimental Validation
Liu, Z., Lu, D., Liu, Z.
(185aa) Drug Discovery Methods for Analyzing Properties of Compounds and Ligand-Thyroid Receptor Complexes
Hartman, I., Wu, W. Y., Wood, D. W.
(185v) Atomistic Simulation of Membrane Puncture Using a Carbon Nanotube Syringe
Gangupomu, V. K., Capaldi, F. M.
(185w) Multiscale Monte Carlo Study of Epidermal Growth Factor Receptor Diffusion and Dimerization
Collins, S. D., Chatterjee, A., Vlachos, D.
(185c) Surface Poisoning of RuO2(110) by Formation of Carbonate
Wang, H., Schneider, W. F.
(185j) Modeling Short and Long-Range Correlations In Polyelectrolyte Brushes
Jiang, T., Wu, J.
(185g) First Principle Simulations of Re3 Metal Cluster Binding on An Alumina Support In Hydrogen Environments
Lin, W., Coleman, S., Schneider, W.