In: Molecular Physics, 2015, vol. 113, no. 13-14, p. 1712-1727
A series of computational experiments performed with various methods belonging to wave-function and density functional theories approaches the issue of bonding regime and exchange coupling in the title compounds. Gd₂@C₈₀ is computed with a very weak exchange coupling, the sign depending on the method, while Gd₂@C₇₉N has resulted with a strong coupling and ferromagnetic ground...
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In: Chimia, 2005, vol. 59, no. 7-8, p. 504-510
The research activity within our laboratory of computational chemistry at the University of Fribourg is presented. In this review, a brief outline of a recently proposed Ligand Field Density Functional Theory (LFDFT) model for single nuclear and its extension to dimer transition metal complexes is given. Applications of the model to dinuclear complexes are illustrated for the interpretation...
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In: International Journal of Quantum Chemistry, 2005, vol. 102, p. 119-131
Spin-orbit coupling has been introduced into our newly developed ligand field density functional theory (LFDFT), using the zero-order regular approximation as implemented into the Amsterdam density functional (ADF) code. Application of the formalism to a series of NiX₄²⁻ (X=F⁻, Cl⁻, Br⁻, I⁻) compounds shows the increasing importance of intra-ligand spin-orbit coupling across the F,...
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