TU Berlin

Theoretical Chemistry – Quantum ChemistrySPP 1137

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DFG-Priority-Program SPP 1137: Molecular Magnetism


- Quantum chemical studies of electronic structure and magnetic properties.
- Development of approaches for the calculation of zero-field splittings and paramagnetic chemical
shifts.
- Applications to systems of interest in molecular magnetism.



Lupe

Calculation of Zero-Field Splitting Parameters. Comparison of a Two-Component Non-Colinear Density Functional Method and a One-Component Perturbational Approach

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