A5047544821- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Physiological and biochemical adaptations
- Fluorine in Organic Chemistry
- Catalytic Cross-Coupling Reactions
- nanoparticles nucleation surface interactions
- Advanced Thermodynamics and Statistical Mechanics
- Asymmetric Hydrogenation and Catalysis
- Catalytic C–H Functionalization Methods
- Inorganic Fluorides and Related Compounds
- Ammonia Synthesis and Nitrogen Reduction
RWTH Aachen University
2023-2024
University of Zurich
2018
Owing to the unknown correlation of a metal’s ligand and its resulting preferred speciation in terms oxidation state, geometry, nuclearity, rational design multinuclear catalysts remains challenging. With goal accelerate identification suitable ligands that form trialkylphosphine-derived dihalogen-bridged Ni(I) dimers, we herein employed an assumption-based machine learning approach. The workflow offers guidance space for desired without (or only minimal) prior experimental data points. We...
Three structurally very different antifreeze proteins (AFPs) are studied, addressing the question as to what extent hypothesized preordering-binding mechanism is still relevant in second solvation layer of protein and beyond. Assuming a two-state model water, layers analyzed with help molecular dynamics simulations together Markov state model, which investigates local tedrahedrality water hydrogen-bond network around given molecule. It has been shown previously that this analysis can...
While the transmetalation of Ni(II) intermediates constitutes a key elementary step, there are limited data and insights available on precise underlying mechanism transmetalation. This work describes our combined experimental computational study trifluoromethylation LnNi(II)–F complexes origins ligand effects in this process. Our studies reveal an ionic rebound to be favored with Me3SiCF3, which fluoride abstraction from by Me3SiCF3 takes place, followed CF3 anion intermediate ion pair. The...