184 Applications of DFT+X in Catalysis I

Monday, November 9, 2015: 3:15 PM - 5:45 PM
355B (Salt Palace Convention Center)

Electronic structure theory has matured as a widely employed tool for predicting and characterizing properties of materials and enhancing mechanistic understanding of chemical reactions. Nevertheless, typically employed approaches, such as local or semi-local density functional theory, often fail for key systems of interest in catalysis. In particular, correlated electrons in transition-metal complexes are difficult to describe without careful consideration of correlation and localization (e.g. as reintroduced in DFT+U or in correlated wavefunction theory). Equally importantly, physisorption events are often dominated by non-covalent interactions that are not directly treated in standard semi-local DFT and instead necessitate reincorporation through nonlocal descriptions of correlation. This session solicits contributions that develop or utilize methods that aim to go beyond standard semi-local DFT.

Catalysis and Reaction Engineering Division
Heather J. Kulik Email: hjkulik@mit.edu
Ye Xu Email: yexu@lsu.edu
See more of this Group/Topical: Catalysis and Reaction Engineering Division