Practical Applications of Computational Chemistry and Molecular Simulation I | AIChE

Other Sites & Tools

Technical Groups

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.

Presentations

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

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

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

More Conference Links