New Developments in Computational Catalysis I: Physics-based Methods
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Oral
Plaza International Ballroom F
Hyatt Regency Orlando
Tuesday, November 7, 2023 - 8:00am to 10:30am
Chair(s)
Co-chair(s)
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
Topics
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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 |