Practical Applications of Computational Chemistry and Molecular Simulation I

Chair(s):
Westmoreland, P. R., North Carolina State University
Co-chair(s):
Moore, J., The Dow Chemical Company
Golab, J., Illinois Mathematics and Science Academy

This session highlights the practical, real world applications of molecular modeling and simulation using the diverse set of modern computational chemistry tools.

Papers:
12:30 PM
Break
12:45 PM
(544b) Computationally Aided Design of Two-Dimensional Composites As Alternatives to Metallic Copper for Catalyzing the Carbon Dioxide Reduction Reaction
1:00 PM
(544c) Tuning the Selectivity of Ethyl Disproportionation on Pt-Doped Cu(111) Surfaces: Do You Want Ethane or Ethylene?
1:15 PM
(544d) Atomistic Simulation of Defect Formation for Quantum Information Science Applications
1:30 PM
(544e) Modeling the Sintering and Redispersion of Supported Nanoparticles By Atomistic Simulations
1:45 PM
(544f) Sticking Efficiency of Silica Clusters By Molecular Dynamics
2:00 PM
(544g) Soot Particle Structure: Insights from Molecular Dynamics and Monte Carlo Simulations
2:15 PM
(544h) Predicting Structure and Vitrification in Toughened Epoxy Thermosets with Million-Particle Molecular Dynamics
2:30 PM
(544i) Molecular Dynamics Simulations of Zwitterionic Peptide Self-Assembly
2:45 PM
(544j) A Computational Study on Ionic Liquid Cation-Cytochrome P-450 Complexes Using QM/MM Calculations to Provide Structural Insights into Their Binding
Topics: 
Computational Molecular Engineering
Reaction Mechanism
Particle Technology

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Pricing

Individuals

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