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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]
06/2018 In Münster, Ralf presents the honorary lecture in the OC/CMTC colloquium for Prof. E.-U. Würthwein's 70th birthday.
06/2018 Seminar invitations from Graz, Berlin and Gießen for Ralf.
05/2018 The Material Science Day shows the strenghts of the universities in Gießen and Marburg in this research area.
05/2018 We welcome Prof. Avni Berisha (Pristina/Kosovo) for a stay in the group in the framework of the Erasmus+ lecturer exchange program. [ guests]
04/2018 In the summer term 2018, we again have a very interesting seminar program. [PDF]
03/2018 Invited talk for Ralf at the ACS Spring Conference in New Orleans in the Award symposium to honour Prof. Stacey Bent. Also, trips to the Chemiedozententagung in Jena and the DPG in Berlin.
03/2018 Ralf’s trend report 2017 “Quantum chemistry for functional materials” appeared in Nachrichten der Chemie (in German). [paper]
03/2018 The group takes part in the VASP workshop in Gießen organized by the HPC competence center.
03/2018 Bifunctional cyclooctynes are important building blocks for organic/inorganic interfaces in the SFB 1083. The first theory publications for competitive dynamics and bonding of two functional groups just appeared. [paper]
02/2018 The first correct predicition of band gaps for GaAs-based dilute nitrides in a large concentration window was possible by connecting modern DFT approaches with the microscopic semiconductor theory approach by the Koch group. [paper]
01/2018 The unusual reactivity of acetylene on Si(001) – proceeding via bond insertion into the surface – was studied using DFT methods. [paper]
01/2018 We welcome guest scientist Dr. Tania Sandoval in the group, kindly supported by RTG 1782. [ guests]
01/2018 Ternary materials with perovskite structure synthesized by the Heine group (Marburg) show interesting possibilities for relativistic band gap tuning. [paper]



12/2017 Trimethylboron as precursor for boron-carbid thin films is investigated jointly with the Pedersen group. [paper]
11/2017 We congratulate Dr. Lisa Pecher to her successful PhD thesis!
11/2017 We modeled the complex adsorption dynamics of cyclooctyne on Si(001) using a variety of theoretical methods. Among other things, the dynamics was simulated explicitly by performing ab initio molecular dynamics simulations. [paper]
10/2017 We congratulate Marius Herbold for successfully finalizing his MSc thesis and wish him all the best for his PhD in Göttingen.
09/2017 Using bonding analysis, we have shown that the reactivitiy of ether molecules on Si(001) can be understood with textbook organic chemistry. The study was published in Angewandte Chemie. [paper]
06/2017 With a combination of DFT computations and the semiconductor Bloch equation approach by the Koch group we could predict semiconductor optical properties. [paper]
04/2017 We welcome Marius Herbold in the group for preparing his MSc theses.
02/2017 We welcome Mira Diekmann for a research internship in the group.
01/2017 Using ab initio methods, we investigated the chemisorption of cyclooctyne on the Si(001) surface. The strained but flexible molecule is a promising candidate for the construction of organic/silicon interfaces. Our results aid in the interpretation of experiments and and furthermore explain why four covalent bonds can be weaker than two. [paper]



12/2016 The successful project GaPSi will be continued for two more years on the national supercomputer in Stuttgart (HLRS). Computing time worth more than 1.1 mio. € was granted.
12/2016 We welcome Johanna Schepp, Jan Herritsch and Marius Herbold for research internships in the group.
11/2016 We investigated the influence of precoverage on the reactivity of ethylene on Si(001) surfaces. This study was a joint effort with colleagues from experimental physics in Marburg and Gießen. [paper]
11/2016 The highly successful Research Training Group 1782 “Functionalization of semiconductors” will be funded for 4½ more years by the DFG. The group has strong links to many projects in this RTG. (Details [in German])
11/2016 In collaboration with groups in Donostia (Spain) and the Physics department (Marburg) we could reveal subtle structural influences on the interface state of monolayer phases of NTCDA/Ag(111). [paper]
11/2016 Physisorbed or chemisorbed? Using computational methods, we have shown that the precursor intermediate of ethylene on the Si(001) surface is chemically bound and immobile. Previously, this state was thought to be physisorbed and mobile. [paper]
09/2016 Ralf Tonner receives the Hellmann-Prize of the Arbeitsgemeinschaft Theoretische Chemie.
Philipps-University Marburg (Homepage)
Oberhesssische Presse (Press)
Wiley (Publisher)
08/2016 We welcome Jan-Niclas Luy and Fabian Pieck in the group for preparing their MSc theses.
08/2016 We present a short summary of our latest work on growth and properties of semiconductor materials in our contribution to the yearly report on High Performance Computing in Science and Engineering ’16. [paper]
06/2016 We propose a nucleation mechanisms on the growth of III/V semiconductors on passivated silicon substrates which explains the anisotropic chain-like distribution of the first adsorbates derected by CVD growth and STM experiments. This project was collaboratively conducted with our colleagues from Marburg’s Materials Sciences Center and the physics faculties of Marburg and Gießen universities within the framework of research training group 1782. [73]
06/2016 The group congratulate Dr. Ralf Tonner to his habilitation in the field of the Theoretical Chemistry.
SS 2016 We welcome Nikolaus Wollscheid, Marius Herbold, Sebastian Schmidt and Fabian Pieck for research internships.
04/2016 The interface of III/V semiconductors to silicon substrate is not flat, but atomically intermixed and faceted within a few nanometers. This was revealed from theory and experiment by our study together with the colleagues at the materials science center (WZMW) and has been accepted for publication in Chemistry of Materials. [69]
04/2016 Coupling of dynamical orbital occupation and IR intensity of molecular vibrations of the NTCDA molecule on the Ag(111) surface were proven by us for the first time with ab initio methods. [68]
03/2016 The extend of hydrogen coverage of Si(001) surface under CVD conditions was investigated by ab initio methods. This is important to investigate surface chemistry for thin-film deposition. [67]
02/2016 Diluted bismides are an interesting class of materials for optics applications. Their electronic structure was investigated jointly with the SW Koch group (MR) and colleagues from Canada and the US. [66]
02/2016 Surface bonding and vibrational properties of a organic semiconductor molecule (NTCDA) on Ag(111) surface was revealed in cooperation with the Jakob group (Physics, MR). [65]
02/2016 We welcome Steffen Giesen for a research internship in the group.
01/2016 In collaboration with our colleagues from the GRK 1782, we suggested new precursors for vapour phase epitaxy of dilute nitrides. [64]
01/2016 Is the LASER material Ga(NAsP) not metastable as always assumed? Experimental work from the Volz lab and computations on strain energies yield conclusive evidence. [62]



WS 2015/2016 We welcome Anke Mager, Eric Fischer, Konstantin Gaul, Jan Herritsch (together with the Gottfried group) and Fabian Pieck for research internships.
11/2015 The international Workshop “Simulation of chemistry-driven growth phenomena for metastable materials” SimGrow in Rauischholzhausen organized by the Tonner group received very positive feedback by all participants (Report on the Psi-k web site).
10/2015 The GRK 1782 organized a seminar in Hofheim/Unterfranken where the great achievements by all participating groups–including ours–were presented. Additionally, a chemistry workshop was held with talks by Andreas Schnepf, Axel Schulz and Ralf Tonner.
10/2015 Phil Rosenow presented our work on the national supercomputer HLR in Stuttgart in the framework of the GaP/Si project. This work was again chosen for publication in the annual HLRS report. [61]
09/2015 We welcome Jakob Bergunde as research intern in the group.
08/2015 In collaborative work with the Chaplin group in Warwick/UK we analysed the unusual tilting movements of rigid NHC ligands in transition metal complexes by quantitative bonding analysis. [59] [60]
08/2015 Revealing the gas phase decomposition of triethylborane, the growth of boron-carbide films could be better understood in collaboration with the Pedersen-group in Linköping/Sweden. [58]
07/2015 We congratulate Dr. Andreas Stegmüller to his successful PhD thesis defense and are happy to have in the group for some more time on a RTG fellowship!
07/2015 We congratulate Dr. Marc Raupach to his successful PhD thesis defense and wish him all the best in Amsterdam! We will miss you!
07/2015 In the 2nd workshop “Computational Methods for Periodic Systems” 16 participants learned the basics of quantum chemical computations for extended systems.
06/2015 Based on the bonding analysis in [55] we propose new ligands for CVD processes of group 15-elements. [56]
06/2015 We clarified the important β-H elimination reaction in CVD processes of group 15 elements with the aid of complementary bonding analysis methods. [55]
06/2015 We welcome Erik Fischer as research intern in the group.
05/2015 Implementation and the first applications of a new periodic extension to the Energy Decomposition Analysis (EDA) will be the basis for many future investigations. [54]
04/2015 We welcome Anna Hansmann and Jan-Niclas Luy for a research internship in the group.
03/2015 Phil Rosenow presented together with Philipp Springer (AG S. Koch/Marburg) results of our collaborative project for the ab initio-description of optical properties in semiconductor quantum wells (GRK 1782) in an oral contribution at the DPG in Berlin.
03/2015 We welcome Bernhard Leube for a research internship in the group.
02/2015 Second time in a row our work report for the supercomputer HLR Stuttgart was selected for publication. [53] (for 2013 [41])
01/2015 Palladophilic interactions or not? The answer in [52].



12/2014 Rare gases encapsulated in fullerenes via DFT-D methodology in [51] in collaboration with Peter Schwerdtfeger (NZ).
10/2014 Chemical bonding in gallium from cluster to bulk is published in PCCP together with Nicola Gaston (NZ). [50]
10/2014 We have a new exciting seminar program for the upcoming semester. PDF
09/2014 We congratulate Lukas Trombach on the successful completion of this MSc thesis!
08/2014 Unusual surface chemistry of a “boring” solvent is published in ChemPhysChem jointly with the colleagues from surfaces physics and organic chemistry. [49]
07/2014 Gas phase decomposition of MOVPE precursors is investigated in our recent PCCP paper. [48]
06/2014 We welcome Monika Williams (US) in the group for an 8-week internship funded by DAAD and the SFB 1083. [ guests]
04/2014 Joint workshop of the Theoretical Chemistry groups in Marburg (Berger/Frenking/Tonner):
“Theoretical Chemistry in Marburg: Activities and synergies”
02/2014 We welcome Lukas Trombach in the group for preparing his MSc thesis.
02/2014 Quantitative bonding analysis of Zintl anions is found in our work in J. Comput. Chem. [45]



12/2013 The cooperation with the Höfer group (Marburg, physics) regarding image potential states in metal/organic systems is published in JPC. [43]
12/2013 Unusual fullerenes, not being described by the commonly used face-spiral algoriths are presented in a joint work with the Schwerdtfeger (New Zealand) and Avery group (Denmark) in J. Chem. Inf. Mod. [44]
10/2013 We welcome two new members in the group: Josua Pecher und Slimane Laref.
07/2013 Workshop „Computational Methods for Periodic Systems” joining Daniel Sanchez-Portal as external guest and around 20 participants in Marburg.
05/2013 Approval of the SFB 1083 “Structure and Dynamics of inner interface” by the DFG (Speaker: Prof. Ulrich Höfer). null



12/2012 Christoph Schober finishes his MSc thesis and starts his PhD studies at the TU Munich.
10/2012 Start of the research training group (DFG) “Functionalization of semiconductors”. null
10/2012 Revised DFT-D3 parameters for titanium are developed in a recent joint publication with the Grimme group in Journal of Physics: Condensed Matter.
06/2012 Our publication regarding dispersion effects and spectroscopy of perfluoropentacene crystals in collaboration with the Witte and Jakob groups (Marburg) appeared in Journal of Physical Chemistry C.

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