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Computational Spectroscopy/Hydrogen-tunneling at elevated temperatures in the gas-phase

Department of Chemistry

About the Project

Hydrogen-tunnelling is key to many reactions involving biomolecules. However, hydrogen tunnelling is not easily detected directly at room temperature. In this project you will work on hydrogen tunnelling in carbenes, which are studied experimentally using IRMPD spectroscopy2 in the group of Prof. Mathias Schäfer (Cologne). In particular, you will perform calculations to explain the experimental data and come to a molecular understanding to the reactivity of these molecules. Also, you will develop quantum dynamics methods and potential energy surfaces to study these systems using quantum dynamics.

Funding Notes

This is a self-funded project. The applicant should have or expect to gain at least an upper second class degree, or equivalent overseas qualification, in a relevant subject.

If you have the correct qualifications and access to your own funding, either from your home country or your own finances, your application to work with this supervisor will be considered.


2M. Schäfer, K. Peckelsen, M. Paul, J. Martens, J. Oomens, G. Berden, A. Berkessel, and A. J. H. M. Meijer, J. Am. Chem. Soc., 139, 5779 (2017).

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