Graduate students

Conformer-specific polar Diels–Alder cycloadditions published and selected as Highlight by Nat. Comm.

18 October 2021

There has been a long-standing discussion whether Diels–Alder cycloadditions proceed via stepwise or concerted mechanisms. By combining a conformationally controlled molecular beam with trapped ions, we explored the mechanism of the model polar cycloaddition of conformer-specific 2,3-dibromo-1,3-butadiene with propene ions under single-collision conditions in the gas phase. Both conformers of the diene are reactive with capture-limited reaction rates and a simultaneous competition of concerted and stepwise reaction pathways was found.

Publication on actively learning potential-energy surfaces of molecules

13 October 2021

Using the Born-Oppenheimer approximation requires potential energy surface (PES) for reliable simulations of nuclear dynamics in molecules. Calculating PESs for weakly-bound complexes is especially difficult and computationally expensive due to the loosely bound nature of the intermolecular interactions, which results in a complicated shape of the PESs with potentially several local minima and saddle points.

Recent Publications