Applications of DFT+X in Catalysis
- Conference: AIChE Annual Meeting
- Year: 2014
- Proceeding: 2014 AIChE Annual Meeting
- Group:
- Type: Oral
- Room: 307
- Location: Hilton Atlanta
- Time: Monday, November 17, 2014 - 8:30am-11:00am
The localized density and generalized gradient approximations used in many exchange correlation functionals have known limitations in modeling highly correlated systems, systems where van der Waals forces are important, and systems where there are oxidation state changes and localized electrons. These limitations affect the accuracy and suitability of density functional theory in some areas of catalysis. A variety of approaches are being developed to mitigate the limitations including DFT+D methods to include dispersion, and DFT+U and hybrid functionals that can address electron localization and correlation limitations. This session solicits contributions that utilize these methods for applications in catalysis.
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 Members | $150.00 |
AIChE Graduate Student Members | Free |
AIChE Undergraduate Student Members | Free |
Non-Members | $225.00 |