Theory and quantum-chemical modeling of open-shell systems (computational chemistry) (Z02)

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Modern computational chemistry methods based on quantum mechanical as well as classical potentials are applied to various chemical problems in close collaboration with experimentalists. The geometric and electronic structures, thermodynamic, as well as spectroscopic properties (e.g., NMR, IR, UV, EPR) of open-shell molecules and their reactions are theoretically investigated. Depending on the problem, the systems are treated in isolation, in solution by continuum or explicit solvation approaches or periodically for solids. Static (minimum structure) as well as molecular dynamics based treatments will be conducted.