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Marcel Swart Spin states of (bio)inorganic systems: Successes and pitfalls International Journal of Quantum Chemistry 113

Version of Record online: 5 JUL 2012 | DOI: 10.1002/qua.24255

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Modeling of spin states of transition metal complexes by first-principles is not a trivial matter. This Perspective describes some of the recent successes and pitfalls in the theoretical description of spin states, including applications such as metal-oxo complexes, exchange-enhanced reactivity, spin-state catalysis, and spin-crossover compounds.

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