The three dimensional structure of a protein determines its biological function. How a protein folds, however, has been the central research problem for decades. The intermediates on the folding paths, which the protein can assume transiently, are of particular interest as they not only reveal the structural dynamics of a...
In this thesis, I present the development and benchmarking of several theoretical methods designed to enable the rigorous modeling of magnetic properties of molecules containing one or a few heavy atoms, particularly single-molecule magnets. The new methods use a full four-component treatment of relativity, allowing spin–orbit effects to be taken...