In collaboration with Paul Jerabek from Hereon, we had a closer look at different popular options for including relativistic effects in DFT calculations of uranium complexes. #chemsky #compchemsky 🧪⚗️💻 Published now in Molecular Physics: www.tandfonline.com/doi/full/10....
The influence of relativistic effects on the uranium–phosphorus bond in different cyclopentadienyluranium–phosphine complexes was systematically investigated using density functional theory (DFT). ...
