Profiles of Leading Women Scientists on AcademiaNet.
Search among the members of the Leopoldina for experts in specific fields or research topics.
Year of election: | 2013 |
Section: | Chemistry |
City: | Mülheim |
Country: | Germany |
Frank Neese is well known for his many important ontributions to the fields of theoretical chemistry, bioinorganic chemistry as well as molecular spectrosocpy. The group around Frank Neese pursues experimental as well as theoretical studies. In particular, the group develops the large-scale electronic structure program package ORCA that is widely used worldwide.
Novel theoretical methods developed by the group concern the calculation of molecular spectra, in particular of magnetic spectra, as well as the efficient calculation of accurate many particle wavefunctions for large molecules. Due to the focus on molecular spectroscopy a particularly fruitful and close interaction to experimental data is of central importance to the groups work. Important applications deal with transition metal catalysis, molecular magnetism as well as bioinorganic chemistry (e.g. water splitting in photosystem II).