Practical Applications of Computational Chemistry and Molecular Simulation I | AIChE

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Practical Applications of Computational Chemistry and Molecular Simulation I

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.

Presentations

8:00 AM
(433a) High-Throughput Screening of Small-Molecule Libraries in Search of New Antibiotics
8:15 AM
(433b) Binding Free Energy Calculation on Human Beta Defensin Type 1 (hBD-1) and Type 3 (hBD-3) on Bacterial Membrane
8:30 AM
(433c) Quantum-Based Modeling of Radiation Damage in Siloxane Polymers
8:45 AM
(433d) Understanding V2+/V3+ Complexation and Reaction on Glassy Carbon in Acidic Electrolytes from First Principles
9:00 AM
(433e) A Molecular Model for Reactive Fouling in Steam-Cracker Separation Trains
9:15 AM
(433f) Theoretical Studies on Poisoning of Ni Catalyst in Methane Steam Reforming
9:30 AM
(433g) Surface Acidity Characterization of Metal-Doped Amorphous Silicates Via Py-FTIR and 15n NMR Simulations
9:45 AM
(433h) A DFT Study for the Mechanistic Understanding of Passive NOx Adsorption on Pd/H-BEA Under Dry Condition
10:00 AM
(433i) Deposition and Structure of MoO3 Clusters on Anatase TiO2(101)

Topics 

Computational Molecular Engineering

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Pricing

Individuals

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

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