Poster Session: Computational Molecular Science and Engineering Forum

Chair(s):
McCabe, C., Vanderbilt University

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.

Papers:
6:00 PM
(185v) Atomistic Simulation of Membrane Puncture Using a Carbon Nanotube Syringe
6:00 PM
(185ac) Role of Intersubunit Hydrogen Bond to Urate Oxidase Stability: Molecular Simulation and Experimental Validation
6:00 PM
(185w) Multiscale Monte Carlo Study of Epidermal Growth Factor Receptor Diffusion and Dimerization
6:00 PM
(185d) Ceria-Based Oxides for Catalysis Applications Investigated by the DFT+U Approach
6:00 PM
(185s) Using Molecular Simulation to Study Wetting Behavior
6:00 PM
(185i) A Quantum Chemical Approach to Understanding How Gas Phase Conditions Affect the Thermodynamics and Kinetics of Oxidation Catalysis
6:00 PM
(185r) Self-Consistent Thermostatting of Molecular Dynamics Simulation In the Presence of Inhomogeneous, Non-Equilibrium Fields through Multiscale Modeling
6:00 PM
(185h) First-Principles Theoretical Analysis of Carbon Allotropes and Nanostructures Formed through Exposure of Multi-Walled Carbon Nanotubes to Hydrogen Plasmas
6:00 PM
(185j) Modeling Short and Long-Range Correlations In Polyelectrolyte Brushes
6:00 PM
(185m) A Computational Study of C60-Pentacene Heterojunction Interfaces
6:00 PM
(185n) A Monte Carlo Simulation Study of Strain-Relief Patterns In Ag / Pt(111) Heteroepitaxy
6:00 PM
(185o) Lattice Kinetic Monte Carlo Simulations of Continuous Systems
6:00 PM
(185u) Reverse Engineering the Human Platelet: A Computational Framework for Predicting Platelet Activation
6:00 PM
(185e) Adsorption, Absorption, and Diffusion of Carbon Atoms In L12-Fe3Al Surfaces. A Density Functional Theory Study
6:00 PM
(185z) Investigating Metabolite Turnover Rates Using Constraint-Based Models of Metabolism
6:00 PM
(185l) Using Molecular Modeling to Understand Enzymatic Cellulose Hydrolysis
6:00 PM
(185g) First Principle Simulations of Re3 Metal Cluster Binding on An Alumina Support In Hydrogen Environments
6:00 PM
(185p) Molecular Dynamics Simulation of Bhet: 1,4-Benzenedicarboxylic Acid 1,4-Bis(2-hydroxyethyl)Ester
6:00 PM
(185aa) Drug Discovery Methods for Analyzing Properties of Compounds and Ligand-Thyroid Receptor Complexes
6:00 PM
(185y) Divalent Cations-Dimethylphosphate Complex Formation: Providing Insights into Membrane Fusion In Cells
6:00 PM
(185a) Density Functional Study of Hydrogen Spillover on Pt and Pd Decorated MoO3
6:00 PM
(185q) A Computationally Efficient Algorithm for Accurate Local Energy Minimization of Crystal Structures Containing Flexible Molecules
6:00 PM
(185b) Density Functional Theory Methods for Modeling Electrocatalysis: Application to Borohydride Oxidation Over Au and Pt(111)
6:00 PM
(185t) Comparison of Functionalized Amine Energetics for CO2 Capture
6:00 PM
(185f) Guaranteed Accuracy for Large-Scale Semi-Definite Programs in Electronic Structure Calculations
6:00 PM
(185ab) Identify Reaction Pathways Via Constrained Optimization
6:00 PM
(185x) Investigating Different Levels of Coarse-Graining in Models for Water
6:00 PM
(185c) Surface Poisoning of RuO2(110) by Formation of Carbonate

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Pricing

Individuals

AIChE Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00