Computational Chemistry (Theory and Modeling of Cooperativity in Chemical Systems) (Z01)

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Identification, analysis, and quantification of synergistic effects are the main topics of this project. In close collaboration with experiment, we investigate questions related to cooperativity in several branches of chemistry. This includes studies on interactions in catalysis and reactivity, magnetic couplings in crystalline organic radicals, the influence of metal surfaces on reacting compounds, and interactions in and among biomolecules, such as protein-protein or protein-membrane interactions. An integral part of this theory project is the development of the necessary methods and analysis tools for investigations of cooperativity in chemistry, e.g. methods based on fragmentation and partitioning.