New Developments in Computational Catalysis II | AIChE

New Developments in Computational Catalysis II

Chair(s)

Co-chair(s)

Walker, E., University of Michigan
Mallikarjun Sharada, S., University of Southern California
Liu, B., Kansas State University

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.

Presentations

Topics 

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