Our research group is interested in methodological improvements and practical aspects of X-ray structure determination and analysis,
and in particular in the electron density distribution of solids. Our focus and area of expertise is the inclusion of the non-spherical
electron density in structural models of "small-molecule" (up to 1000 atoms) crystal structures. However, it is the discipline
of chemistry that provides us with a broader framework of phenomena and questions. One theme uniting the different branches of chemistry
- organic, biological, medicinal and inorganic - is structure.
X-ray structure analysis is also a playground for the application of computational chemistry, in that it provides real-life examples for study, comparison and verification.
Only the mutual exchange of information between experiment and theory enables to distinguish
between manifestations of thermal motion and electron density in the solid state. Therefore our studies require the application of advanced
computational methodology. Modern computer programs based on quantum mechanics and molecular mechanics are central tools that we use, methods
that are complemented by preparational chemistry and crystallisation in the laboratory.
Last but not least it is the diffraction experiment itself that X-ray structure analysis is based upon. In order to "measure"
the electron density and to derive molecular structure of a compound of interest each time such an experiment needs to be carried out. Obtaining
chemical insight and attempting to arrive at a deeper understanding of the phenomena observed in such experiments is the ultimate motivation
for our studies. For more detailed information the reader is referred to our publication list. The work listed there has often involved
collaboration partners, and some them are referred to here.