title: Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics
creator: Hausberg, Sascha
subject: ddc-540
subject: 540 Chemistry and allied sciences
description: 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.
date: 2011
type: Dissertation
type: info:eu-repo/semantics/doctoralThesis
type: NonPeerReviewed
format: application/pdf
identifier: https://archiv.ub.uni-heidelberg.de/volltextserverhttps://archiv.ub.uni-heidelberg.de/volltextserver/12156/1/thesis.pdf
identifier: DOI:10.11588/heidok.00012156
identifier: urn:nbn:de:bsz:16-opus-121568
identifier:   Hausberg, Sascha  (2011) Prediction of Exchange Coupling Constants with Density Functional Theory and Molecular Mechanics.  [Dissertation]     
relation: https://archiv.ub.uni-heidelberg.de/volltextserver/12156/
rights: info:eu-repo/semantics/openAccess
rights: http://archiv.ub.uni-heidelberg.de/volltextserver/help/license_urhg.html
language: eng