The benefits of laboratory automation do not come without considerable effort and patience in setting up the systems. Nathan Blow talks with two groups at different stages on the road to automation.

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic ...

Figure 3. Qualitative molecular orbital diagram of (Mes NHC 2o Xy)Ni (η 2 -SO 2) 3 resulting from B3LYP geometry optimization. It is particularly interesting that Pd systems and one Ni system are ...