Research Area A
|A1||Activation and Stabilization of Small Molecules by Rare-Earth Compounds|
|A2||Gas Phase and Solution Studies of Bioinspired Lanthanide-based Alcohol Dehydrogenation Catalysts|
|A3||Lanthanide-Based Multimetallic Clusters: Impact of f-Elements on Formation, Structures, Electronic Properties and Reactivity|
|A4||Rare-Earth-Metal-Containing Reactive Nano-Objects|
|A5||Sterically Shielded Single Metal Lanthanide Complexes||Alexander Hinz|
|A6||Heterometallic Rare-Earth/Transition Metal Complexes for Catalytic Applications||Schirin Hanf|
Research Area B
|B1||Exploring Magnetic Relaxation in Dinuclear 4f Compounds Using Theory and Experiment|
|B2||Engineering the Spin-Cascade in Radical-functionalized Lanthanide(III) bis- and tris-(phthalocyaninato) Complexes|
|B3||Nuclear Spin Control in Lanthanide Qudits|
|B4||Exploration of the Magnetic Properties and Exotic Behavior of 3d/4f Coordination Clusters|
Research Area C
|C1||Single Molecule Luminescence of Lanthanide Double and Multi-Decker Complexes|
|C2||Optically Addressable Spins of Molecular Rare-Earth Ions for Quantum Information Processing|
|C3||Fundamentals of Photoluminescent Lanthanide-Antenna Complexes|
|C4||Lanthanide-based Fluorescence Phenomena in Inorganic-Organic Hybrid Nanoparticles|
The aim of the project is to collaboratively and synergistically tackle quantum-chemical tasks in research areas A, B, and C 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 project Q (“Querschnitt”) faciliates flexible assignments of new tasks arising during the runtime of the CRC.
The objectives are as follows: ab-initio quantum-chemical methods focusing on rare-earth compounds shall be developed further, not only with respect to theoretical models and algorithms but also with respect to relativistic quantum-mechanical operators (e.g., spin–orbit effects, magnetic dipole–dipole interaction), basis sets, and relativistic effective core potentials. Bonding characteristics of rare-earth compounds shall be studied in particular with respect to the role of the 4f orbitals, and the optical properties of the compounds shall be investigated computationally. Applications of rare-earth ions with large inherent anisotropy in single-molecule magnetism shall be supported by high-level wavefunction-based computation and simulation.
|Q||Quantum-Chemical Computations on Rare-Earth Compounds|
Fostering junior scientists on all levels of their career development is a central aim for both the CRC “4f for Future” and KIT as an institution. An Integrated Research Training Group (project G) takes care of a structured education of the doctoral researchers, offering both specific scientific knowledge and the chance to join transferable skill courses. For more information please contact the IRTG manager Dr. Xiaofei Sun (KIT).
|G||Integrated Research Training Group (IRTG)|
The administration of the proposed CRC is localized within a central administrative project Z. For more information please contact the CRC manager Dr. Stefan F. Wagner (KIT).