HIGHLIGHTS
- who: Valerie Vaissier Welborn from the Department University of have published the research: Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold, in the Journal: NATURE COMMUNICATIONS NATURE COMMUNICATIONS
- what: The authors seek to quantify the reaction mechanism of the Ga4L612- catalyzed alkyl-alkyl reductive elimination using ab initio molecular dynamics (AIMD) of the nanocage in explicit water solvent, and further analyzed with metadynamics and committor analysis to determine the free_energy surface. For the alkyl-alkyl reductive elimination from gold(III) complexes, the authors show here that the two . . .
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