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Computational chemistry for functional materials group


The research group in Theoretical Chemistry was established at the Department of Chemistry of the Philipps-Universität Marburg by mid-2010. Focus of the research is to transfer molecular concepts of the chemical bond and reactivity to material science contexts by investigations on the atomic and electronic structure. To this end, we apply mainly density functional but also wavefunction based methods in periodical and non-periodical approaches.



11/2020 Ralf accepted a full professorship (W3) at Leipzig university and the group will start there in November 2020. Stay tuned and visit us at
04/2020 Together with experimental collaborators from the Dürr group at Justus Liebig University Giessen we elucidated the different reactions methyl-substituted benzylazide can undergo on the Si(001) surface using DFT, STM and XPS. This is another important step towards controlled formation of hybrid organic/inorganic interfaces. [paper]
04/2020 The Tonner group moves to Regensburg as Ralf accepted a position as Professor for Theoretical Chemistry in the Faculty of Chemistry and Pharmacy at the University of Regensburg. We thank all former group members, students, colleagues and all members of the Fachbereich Chemie and Philipps-Universität Marburg for a great time! Visit us at
03/2020 The pandemic spread of SARS-CoV-2 not only threatens vulnerable people but also forces us to re-think scientific approaches. Ralf gave his first video-based talk at the virtual ACS meeting in the Semiconductor Surface session wonderfully organized by Andrew Teplyakov and Steven Schofield.
03/2020 Research in the CRC 1083 has been summarized for non-experts in this image movie [in German, English version will be published later]:
02/2020 We welcome Badal Mondal as a new PhD student to group. Badal will work on phase diagrams and optical properties of multinary III/V semiconductors in the framework of GRK1782. Great to have you on-board, Badal!
01/2020 The next piece in the azulene/naphthalene puzzle has been published – now on a reactive Pt(111) surface! Great collaboration with the Gottfried group, Charlie Campbell (U Washington) and the theory colleagues around Reini Maurer (U Warwick). [paper]
12/2019 Non-alternating aromatic systems on metal surfaces – a challenge for theory put up by the Gottfried group and accepted by us and the theory colleagues. Thanks to the Maurer, Meyer and Kratzer groups for joining in the challenge! [paper]
11/2019 Along with the group of Stefanie Dehnen the first covalent attachment to TMDC monolayers was studied by minimal molecular models. This is also the first example where the pEDA was used to understand the bonding situations in 2D Systems. [paper] [SFB 1083]
11/2019 Band structure calculations reveal the good conductivity and an optical gap in the visible range of a novel, pyrrole-based polymer synthesized on Ag(111) by our collaborators in the Gottfried and Sundermeyer groups. The unusual butterfly shape is caused by hybridization of N-lonepairs with the conjugated π-backbone. [paper] [SFB 1083]
11/2019 Using bonding analysis we showed that for a bismuth iodide perowskite, synthesized in the group of Johanna Heine, the interlayer I-I distance is a decisive factor for achieving small band gaps. Furthermore, periodic Energy Decomposition Analysis was therein successfully applied to a layered 2D material for the first time. [paper]
09/2019 We wholheartedly congratulate Dr. Lisa Pecher for receiving the Kurt-Dehnicke award for the most outstanding PhD thesis in 2017 at the Department of Chemistry. Awesome and well deserved, Lisa![ paper [in German]]
08/2019 In a joint endeavor with the theory group of Egbert Zojer in Graz, we show the potential of the pEDA method to give crucial insights for the field of organic electronics. It is the first application of the pEDA for 3D extended systems. [paper]
07/2019 Our collaboration with the group of Olalla Vázquez investigating the controlled singlet Oxygen generation in BODIPY derivatives was accepted for the Angewandte Chemie. [paper]

The article is highlighted at the Front Cover and also by a press release of UMR (in German). [ News]
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Last modified: 01.11.2020 · Reuti

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