Practical Applications of Computational Chemistry and Molecular Simulation III

Chair(s):
Westmoreland, P., North Carolina State University
Co-chair(s):
Arturo, S. G., The Dow Chemical Company
Browning, A., Schrodinger, Inc.

Practical Applications of Molecular Simulation Virtual

Papers:
12:30 PM
(186i) Predicting Catalytic Activity of Heteropoly Acid Using Machine Learning Model with Small Dataset
12:50 PM
(264c) First-Principles Insights into Thermal Degradation Mechanisms of Aqueous 2-Amino-2-Methyl-1-Propanol (AMP) for CO2 Capture
1:10 PM
Panel Discussion
1:30 PM
(442e) Theoretical Investigations of Air Separation Using Cobalt-Containing Complexes and Solvents
1:50 PM
(775a) Investigating the Role of Lewis Acid-Base Interactions in Halide Perovskite Solutions
2:10 PM
(442g) Predicting Interactions of A? and the NMDA Receptor Using Molecular Docking and Simulations
2:30 PM
(594b) Mixed-Surfactant Adsorption on Single-Walled Carbon Nanotubes: Insights from Molecular Simulations
2:50 PM
(264f) Engineering Novel Proteins for the Sustainable Extraction of Rare-Earth Metals

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