Michael Bühl - Current Research Interests

Chemical-Shift Computations for Transition-Metal Nuclei

With the development and implementation of suitable density-functional based methods, NMR properties of transition-metal compounds can be calculated with reasonable accuracy (review: M. Bühl, in: Calculation of NMR and EPR Parameters. Theory and Applications, M. Kaupp et al. (Eds.), Wiley-VCH, 2004; click on adjacent picture for more information ). Current developments are focused on taking experimental conditions, that is, temperature and solvent, explicitly into account in the computations.

Illustrative examples: