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- W2401667635 abstract "The aim of this PhD project was to develop a fast and reliable method for the calculation of exchange coupling constants which are used in the description of the coupling of unpaired electrons in di-, tri- and oligonuclear transition metal complexes. In order to achieve both accurate results and low computational costs, a combination of quantum chemistry (QC) and molecular mechanics (MM) calculations has been employed." @default.
- W2401667635 created "2016-06-24" @default.
- W2401667635 creator A5066415768 @default.
- W2401667635 date "2011-01-01" @default.
- W2401667635 modified "2023-09-27" @default.
- W2401667635 title "Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics" @default.
- W2401667635 doi "https://doi.org/10.11588/heidok.00012156" @default.
- W2401667635 hasPublicationYear "2011" @default.
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