ReactionKinetics—A Mathematica package with applications

Requirements are formulated for a reaction kinetics program package to be useful for an as wide as possible circle of users and they are illustrated with examples using ReactionKinetics, a Mathematica based package currently being developed by the authors. Treating a realistic problem in any field of reaction kinetics raises a series of problems, both mathematical and computational: we illustrate a number of these also with examples using our package.

► Design principles of a general purpose kinetics package. ► Open structure, modularity, uses Mathematica. ► Systematically collects computational problems of kinetics programs. ► Shows the way out. ► Considers real life applications from recent literature.