New Developments in Computational Catalysis III: Dynamic and Electrochemical Interfaces | AIChE

New Developments in Computational Catalysis III: Dynamic and Electrochemical Interfaces

Chair(s)

Roling, L., Iowa State University

Co-chair(s)

Mallikarjun Sharada, S., University of Southern California
Plaisance, C., Louisiana State University

Electronic structure calculations are widely used to predict and characterize properties of catalysts and chemical reaction mechanisms. This session solicits contributions that utilize or develop new approaches to address shortcomings in the current state of the art, improving upon the predictive ability of computational methods. Examples include enhancements to methods such as density functional theory (e.g. functional development); creation of novel/improved catalyst models; multi-scale approaches; approaches to interpret large quantities of computational data; novel approaches for modeling multiphase interfaces and amorphous materials; methods that reduce computational cost. Studies employing existing methodology for novel catalysts/chemistries are not appropriate for this session.

Presentations

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Pricing

Individuals

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