Project: First-principles calculation of Electron Paramagnetic resonance (EPR) properties for stable organic radicals and paramagnetic defects in solids.
2001-01-01 – 2008-12-31
- Abstract
The aim of this project is the calculation of Electron Paramagnetic Resonance parameters using Density Functional Theory. The systems that will be examined are stable radicals in organic crystals, anion defects and transition metal ion complexes in anorganic lattices.