FS9 A Practical Introduction to Computational Organic Chemistry

The combination of modern computing power and density functional theory (DFT) has made it possible to explore the mechanisms and catalytic cycles of complex organic and organometallic reactions. These lectures will provide a practical introduction to performing DFT calculations to elucidate reaction mechanisms. Other applications of DFT calculations will be discussed such as computing spectra and structure identification.

These lectures will be accompanied by a workshop that will show the user how to perform DFT calculations and how to use the data generated by these calculations to draw conclusions about reaction mechanisms. No prior computational experience is required.

Number of sessions: 2