Applications of DFT+X in Catalysis II | AIChE

Applications of DFT+X in Catalysis II

Chair(s)

Kitchin, J., Carnegie Mellon University

Co-chair(s)

Keith, J. A., Swanson School of Engineering, University of Pittsburgh
Kulik, H. J., Stanford University

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.

Presentations

Topics 

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

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