New Developments in Computational Catalysis II

Kulik, H. J., Massachusetts Institute of Technology
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.



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