307 New Developments in Computational Catalysis I

Tuesday, November 15, 2016: 8:30 AM - 11:00 AM
Franciscan D (Hilton San Francisco Union Square)
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

Fuat E. Celik
Email: fuat.celik@rutgers.edu

Heather J. Kulik
Email: hjkulik@mit.edu

See more of this Group/Topical: Catalysis and Reaction Engineering Division