Advanced theoretical relativistic investigationsThe RelTh RU is coordinated by the project leader Dr Leonardo Belpassi of ISTM-CNR in collaboration with the research group of Prof Francesco Tarantelli of the University of Perugia.
Expertise
- relativistic 4-component Dirac-Kohn-Sham method and implementation (code BERTHA)
- analysis of the chemical bond in noble gas-gold compounds and of the alkali
aurides by partial
integration of the variation of electronic density
- Dewar-Chat-Duncanson σ-donation (ligand-metal) and π-retrodonation (metal-ligand) modeling
Tasks
- understand the nature of the Au-C bond in [L-Au-S]X
- theoretical characterization of the interionic structure of [L-Au-S]X
complexes in solution by DFT (Density Functional Theory)
calculations
- reaction mechanisms: reaction paths and Car-Parrinello calculations
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