Quantum-Chemical Computations on Rare-Earth Compounds (Q)

• Subject Area: Inorganic Molecular Chemistry - Synthesis and Characterisation ; Organic Molecular Chemistry - Synthesis and Characterisation
• Term: since 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 471424360

The aim of the project is to collaboratively and synergistically tackle quantum-chemical tasks in research areas A, B, and C of the CRC, by tailor-made ab-initio quantum-chemical computations at various levels of theory (density-functional based as well as wavefunction based). Calculations of the molecular and electronic structures will accompany experimental studies throughout the CRC, which ultimately serves to optimize chemical synthesis, to clarify bonding situations and interactions, and to rationalize and predict spectroscopic findings in various regions of the electromagnetic spectrum. Bundling of quantum-chemical activities in a common pro-ject Q (“Querschnitt”) faciliates flexible assignments of new tasks arising during the runtime of the CRC.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1573: 4f for Future
• Applicant Institution: Karlsruher Institut für Technologie
• Project Heads: Professorin Dr. Karin Fink; Professor Dr. Willem M. Klopper; Professor Dr. Florian Weigend