Dr. Birger Dittrich's Group Research Interests
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 strucure 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 refered to our publication list.
The work listed there has often involved collaboration partners,
and some them are refered to here.