Welcome to the Theoretical Chemistry group

The main goal of the THEOR CHEM group is to achieve the ability to predict the outcome of chemical reactions involving hydrogen from first principles. This goal is important in almost all fields of chemistry and in many fields of physics. Read more about our research in the research section.

News & agenda

Going accurate for molecule – metal surface interactions

Researchers from the THEOR CHEM group at Leiden University strive to set new benchmarks in the accuracy of the prediction of interaction energies between molecules and metal surfaces.

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The dissociation of methane on a catalyst surface is a crucial step in the steam reforming reaction used for the commercial production of hydrogen. Researchers in the Theoretical Chemistry group at Leiden University have now made a great advance in providing an accurate prediction of this process which is of both fundamental interest and industrial importance.

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CDL Football tournament 2016
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This photo shows the team representing the Theoretical Chemistry group at the annual CDL chemistry soccer tournament in 2016. Standing at the back, from left to right: Francesco Nattino, Davide Migliorini, Nick Gerrits, Khosrow Shakouri, Gernot Füchsel, and X.Li (the latter is from the Biophysical Chemistry group). In front: Geert-Jan Kroes and Paul Spiering. The team almost made it to the quarter finals. If it had not been for the referees ...

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Best poster prize for Rafaël Vos and Dennis Cheng.

Our two first year students Rafaël Vos and Dennis Cheng have presented one of the best 3 posters out of 34 about their internship in the theory group (LO1) at the results meeting in Delft on June 26.

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