<> "The repository administrator has not yet configured an RDF license."^^ . <> . . "Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics"^^ . "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."^^ . "2011" . . . . . . . . "Sascha"^^ . "Hausberg"^^ . "Sascha Hausberg"^^ . . . . . . "Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics (PDF)"^^ . . . "thesis.pdf"^^ . . . "Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics (Other)"^^ . . . . . . "indexcodes.txt"^^ . . . "Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics (Other)"^^ . . . . . . "lightbox.jpg"^^ . . . "Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics (Other)"^^ . . . . . . "preview.jpg"^^ . . . "Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics (Other)"^^ . . . . . . "medium.jpg"^^ . . . "Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics (Other)"^^ . . . . . . "small.jpg"^^ . . "HTML Summary of #12156 \n\nPrediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics\n\n" . "text/html" . . . "540 Chemie"@de . "540 Chemistry and allied sciences"@en . .