CMI team members

May 2019

Jia Wang, Jolijn Onvlee, Simon Welker, Sebastian Trippel, Melby Johny, Joss Wiese, Stefanie Kerbstadt, Karol Długołęcki, Yahya Saleh, Cem Saribal, Emil Zak, Barbora Vagovič, Lena Worbs, Linda Thesing, Lanhai He, Guang Yang, Nils Roth, Evangelos Karamatskos, Armando Estillore, Jochen Küpper, Jovana Petrović, Jannik Lübke, Amit Samanta
(not present) Muhamed Amin, Helen Bieker, Andrey Yachmenev

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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.

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Prof. Dr. Jochen Küpper FRSC

Barbora Vagovič

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