Glenn Morello and Stig Rune Jensen

Glenn Morello

Cobalt Hydrogenation: New Insights on an Old Project

When projects do not work as we originally hope, it can be frustrating, and often we are left wondering what we missed. Sometimes the inspiration for continuing forward is found in a tangled mess of results published by another group. I will show you how this study of cobalt complexes for the hydrogenation of small molecules came about and how we overcame initial results that were in contrast to experimental findings. We will laugh. We will cry. We might even get angry...but we will succeed!

Stig Rune Jensen

Numerically Converged Hyperfine Coupling Constants The HyperFine Coupling Constant (HFCC) is one of the most challenging molecular properties to compute in terms of basis set convergence. This is due to the explicit dependence on the spin density at the nuclear position, where most basis sets in chemistry are known to be inadequate (even the highly adaptive and systematic multiwavelet basis). In this talk I will discuss different ways of circumventing this by rewriting the problem.