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Chemistry Software

Kinetic Modeling
The Computer Kinetic Modeling is an important method to analyze the kinetic data and to optimize kinetic parameter (rate constants) of our complex kinetic system, in which the quality of optimization is controlled visually. For the kinetic modeling we use a program written in Delphi/Object Pascal (KinModel). 

To demonstrate, how the modeling and data fitting were carried out, you can download (361 kb) this program, which is running on Windows95/98/NT machines. For further information use the online-help menu.


IRC Visualization
For our investigation of the thermal cyclopropene-alkyne rearrangement we have carried out high-level ab initio and DFT calculations . The obtained transition structures were verified using intrinsic reaction coordinates (IRC) calculations, which examines the reaction path from a transition state down to stable structures along the potential energy surface. .

Email: W-K.Schulenburg@tu-bs.de