A fundamental understanding of photo-induced processes in opto-electronic thin film
devices is a prerequisite for the rational design of improved organic semiconductor …

The adaptation of novel techniques developed in the field of computational chemistry to
solve the concerned problems for large and flexible molecules is taking the center stage with …

To tune the efficiency of organic semiconductor devices it is important to understand limiting
factors as trapping mechanisms for excitons or charges. An understanding of such …

Self-avoiding conformational sampling (SACS) is proposed as an enhanced conformational
sampling method for proteins. In SACS, the following conformational resampling is repeated …

In this thesis, several contributions to the understanding and modeling of chemical
phenomena using computational approaches are presented. These investigations are …

In dieser Dissertation werden die Umgebungseinflüsse auf die strukturellen und
elektronischen Eigenschaften von verschiedenen offen-und geschlossenschaligen …

Within this work, an additive and a subtractive QM/MM interface were implemented into
CAST. The interactions between QM and MM system are described via electrostatic …

We present new schemes to improve the convergence of an important global optimization
problem and to determine reaction pathways (RPs) between identified minima. Those …

Nowadays, computational-aided investigations become an essential part in the chemical,
biochemical or pharmaceutical research. With increasing computing power, the calculation …

The aim of the present work is the development and implementation of new simulation
possibilities for the CAST program package. Development included, among other things, the …