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Practical Applications of Computational Chemistry and Molecular Simulations II

Chair(s):
Westmoreland, P. R., North Carolina State University
Co-chair(s):
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:
8:00 AM
(496a) Determining the Structure of Organic Rosette Nanotubes Using Multi-Scale Molecular Modeling: Ring Stack Vs Helical Tube
8:15 AM
(496c) Understanding Unexpected Hydrogen-Bonding Patterns in Proteins with Wavefunction Theory
8:30 AM
(496d) Solubility Prediction of Organic Molecules Using Atomistic Simulations
8:45 AM
(496e) Mechanistic Insights into the Enantiotropic Layer Slip Polymorphic Transition in Paracetamol
9:00 AM
(496f) Molecular Dynamics Simulation Based Approach to Study Cryoconcentration of Solutes during Freezing and Its Impact on Protein Stability
9:15 AM
(496g) Optimizing the Solvent for Extreme-Strength Two-Dimensional Polymers
9:30 AM
(496h) Understanding the Specific Conductance of NaCl Solutions in Water at Elevated Temperatures and Pressures
9:45 AM
(496j) Near-Infrared-Absorbing Open-Shell Donor-?-Acceptor Metal-Free Conjugated Dyes for Dye-Sensitized Solar Cells
Topics: 
Computational Molecular Engineering

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Individuals

AIChE Members $150.00
AIChE Emeritus Members $105.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00