I will describe the successes and limitations of state-of the art quantum chemical methods to model catalysis-related challenges. Density functional theory has made a lot of progress but it cannot handle properly multireference systems, often encountered in catalysis. Multireference techniques of quantum chemistry have also serious limitations. High computational cost is probably the most prominent of these.<br/>I will show examples of how to model supported metal catalysts synthesized on metal organic frameworks (MOF) nodes.<br/>They are essentially molecular and structurally well-defined and offer numerous advantages for fundamental understanding of catalysis.

Challenges in the computational modeling of catalysis for energy related applications

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.