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Showing 1 to 1 of 1 for “"Dichtefunktionalrechungen"”.
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Quantum chemical calculations of transition metal oxynitrides
In this work the chemical properties of oxynitrides of transition metals are investigated. These investigations are performed on a theoretical basis using first-principles calculations. First, the research was focused on the 3d transition-metal oxynitrides Sc-Ni where the structural properties of …