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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.



11/2019 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. [Artikel] [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. [Artikel] [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. [Artikel]
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![ Artikel [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. [Artikel]
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. [Artikel]

The article is highlighted at the Front Cover and also by a press release of UMR (in German). [ News]
06/2019 Our 2018 contributions to functionalization of semiconductors by using the ressources of the national supercomputer in Stuttgart (HLRS) have been selected for the annual report. [paper]
05/2019 We welcome Mahlet Molla as intern funded by the RISE program of DAAD. She will spend a few months in the group supervised by Jan-Niclas and work on surface chemistry-related projects. [ guests]
04/2019 Daniel starts with his master thesis on basic questions of atomic layer deposition.
04/2019 We are happy to receive funding by the Volkswagen foundation for a Summer school on Computational Chemistry in Africa in September/October 2019.
(Main organizers: Profs. Gernot Frenking & Ponnadurai Ramasami)
Summer School/Workshop on Computational Chemistry
02/2019 Based on Lisa’s work, the SCM team developed a tutorial on how to use our pEDA method efficiently. [paper] / [paper] [ link]
02/2019 Our second article in the JPCM Special Issue of SFB1083 was accepted covering investigations of spin phenomena at BiTeI/Au interfaces. [paper]
01/2019 Non-alternating aromatic compounds show unusual chemistry – also at the metal/organic interfaces. We investigated azulene comprehensively from experimental and theoretical perspectives. [paper] [ SFB 1083]
12/2018 Together with Stacey Bent (Stanford, USA) and Han-Bo-Ram Lee (Incheon, Korea) we successfully applied to the Merck 350th anniversary research grant and are looking forward to a fruitful collaboration. [link]
11/2018 A review article in renowned WIREs-CMS summarizes our activities in the last years regarding development and application of the pEDA-method. [paper]
11/2018 Computational Chemistry uses supercomputers for semiconductor research. This is the bottom line of a HLRS News article by Chris Williams, describing our activities on the HLRS resources and the scientific backgrounds for the general public. [link]

Technology writers worldwide report on this:
10/2018 We welcome Daniel Grigjanis for a reserach internship in the group.
10/2018 Dispersion effects are able to determine the long-range order of organic molecules on semiconductor surfaces. [paper]
News archive

Last modified: 07.11.2019 · Reuti

Fb. 15 - Chemie

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