Practical Applications of Computational Chemistry and Molecular Simulation | AIChE

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Practical Applications of Computational Chemistry and Molecular Simulation

Chair(s)

Shirts, M., University of Colorado Boulder

Co-chair(s)

Golab, J., Illinois Mathematics and Science Academy
Westmoreland, P. R., North Carolina State University
Moore, J., The Dow Chemical Company

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
(532a) Are Modern Force Fields Sufficiently Reliable for Developing Fundamental Equations of State from Hybrid Data Sets?
12:50 PM
(532b) Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal-Organic Framework Materials with Open Cu Sites
1:10 PM
(532c) Thermal Transport in Interpenetrated Metal-Organic Frameworks
1:30 PM
Break
1:50 PM
(532e) QM and QM/MM Treatment of Ionic Liquid Binding to Cysteinated Porphyrin
2:10 PM
(532f) Computer-Aided Precursor Design and Process Development for Nanostructured Film Deposition
2:30 PM
(532g) Design of Biomaterials By Simulation and Experiment:Molecular Recognition, Assembly, and Applications
2:45 PM
(532h) Fully Automated Molecular Design with Atomic Resolution for Desired Properties

Topics 

Computational Molecular Engineering
Computing and Systems Engineering

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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

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