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Computational Design of Transition Metal Catalysts for Hydrodefluorination of...
The C-F activation is one of the important processes in chemical synthesis. Here, we studied the hydrodefluorination of PhCF3 with SiMe2Ph-H catalyzed by Ni(0) complexes. The... -
OSCAR: An extensive repository of chemically and functionally diverse organoc...
We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD)... -
The QMspin data set: Several thousand carbene singlet and triplet state struc...
High-quality data sets of free carbenes have remained unavailable in the scientific literature so far. We provide approximately 5k and 8k verified carbene structures in their... -
OSCAR: An extensive repository of chemically and functionally diverse organoc...
We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD)...
