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