%0 Generic
%A Hausberg, Sascha
%D 2011
%F heidok:12156
%K Exchange Copuling Constant , Density Functional Theory , Molecular Mechanics
%R 10.11588/heidok.00012156
%T Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics
%U https://archiv.ub.uni-heidelberg.de/volltextserver/12156/
%X 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.