New Developments in Computational Catalysis III: Structure-Property Relationships
AIChE Annual Meeting
2021
2021 Annual Meeting
Catalysis and Reaction Engineering Division
Oral
206
John B. Hynes Veterans Memorial Convention Center
Tuesday, November 9, 2021 - 3:30pm to 6:00pm
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
Checkout
Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.
Do you already own this?
Log In for instructions on accessing this content.
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 |