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Rational design of single molecule magnets
(World Association of Theoretical and Computational Chemists, 2017)
In this work, computational study of the magnetic anisotropy in series of transition metal complexes when changing the metal ion or the ligands in a controlled way will be presented. In order to achieve this goal, first, ...
A Glimpse into the Ligand Field Theory from Density Functional Perspective
(Univ. Nova de LisboaCOST Action CM1305, 2017)
Electronic structure of transition metal complexes are commonly rationalized within the Ligand Field Theory (LFT). In LFT the Hamiltonian is parameterized in terms of one-electron (LF) parameters and two-electron repulsion ...