Scientific Computing

Molecular modelling

We calculate the relative position of the molecules in order to select energetically favoured structures from rivalising structure models. The extend and complexity of our systems and the kind of interactions (van der Waals, H-bridges) make it impossible to use ab initio-calculations. Therefore we use an empirical force field calculation for numercial energy minimizations.
For more details about molecular modelling click structure analysis of self assembled molecular layers.

Image analysis

The immediate aim of SPM is usually to produce a micrograph, which can be interpreted by the human observer. However, many image data sets in this kind of microscopy contain very heterogeneous, noisy and complex periodic information especially with self- assembled molecular systems. Extracting the significant (and variable) information from hundreds of individual images of the molecules simultaneously via image analysis algorithms is a task which is well beyond the capabilities of the human visual system.