Poster Session: Computational Molecular Science and Engineering Forum | AIChE

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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.

Presentations

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
(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
(185m) A Computational Study of C60-Pentacene Heterojunction Interfaces
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
(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
(185g) First Principle Simulations of Re3 Metal Cluster Binding on An Alumina Support In Hydrogen Environments
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
(185a) Density Functional Study of Hydrogen Spillover on Pt and Pd Decorated MoO3
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
(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
(185c) Surface Poisoning of RuO2(110) by Formation of Carbonate
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
(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

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