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First thesis defences in Leipzig

Jakob Schramm, Luisa Kärmer and Robert Jahn have successfully defense her Bachelor-Thesis and Hendrik Weise his Master-Thesis. It was the first theses of the group in Leipzig. Congratulations to Jakob, Luisa, Robert und Hendrik.

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AK Tonner-Zech

First joint publication of the Asmis, Tonner and Warneke groups

Joint research work headed by the junior research group Warneke together with the Tonner and Asmis groups on the systematic investigation of the relevance of π-backbonding involving the delocalized σ-electron systems in superelectrophilic anions.

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AK Tonner-Zech

New Publications

We have published new publivcations to the topics "The influence of copper on the optical band gap", "Alkyne-Functionalized Cyclooctyne on Si(001)", "Surface functionalization with nonalternant aromatic compounds", "Relevance of π-Backbonding" and "Relevance of π-Backbonding".

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Archive

  • 05/2022: First thesis defences in Leipzig
    Jakob Schramm, Luisa Kärmer and Robert Jahn have successfully defense her Bachelor-Thesis and Hendrik Weise his Master-Thesis. It was the first theses of the group in Leipzig. Congratulations to Jakob, Luisa, Robert und Hendrik.

    The titles of the theses are:
    - Jakob Schramm: "Quantenchemische Untersuchung von nicht-alternierenden pi-Elektronen Systemen"
    - Luisas Kärmer: "Structure based drug design of gamma-secretase modulators"
    - Robert Jahn: Quantum Chemical Investigation of Silver Iodide Bismuthates
    - Hendrik Weiske: "Ab initio design of interfaces – Adsorption of Cyclooctyne on Germanium and Gallium Arsenide"

    02/2022: New Publications
    We have published new publivcations to the topics "The influence of copper on the optical band gap", "Alkyne-Functionalized Cyclooctyne on Si(001)", "Surface functionalization with nonalternant aromatic compounds", "Relevance of π-Backbonding" and "Relevance of π-Backbonding".
  • 07/2021: First joint publication of the Asmis, Tonner and Warneke groups
    Importance of π-Backbonding for the Reactivity of Electrophilic Anions
    Joint research work headed by the junior research group Warneke together with the Tonner and Asmis groups on the systematic investigation of the relevance of π-backbonding involving the delocalized σ-electron systems in superelectrophilic anions. More
  • 06/2021: Dr. Jan-Niclas Luy successfully defended his PhD thesis on the topic of "Quantum Chemical Studies on Bonding and
    Reactivity at Hybrid Organic-Inorganic Interfaces" at the University of Marburg. Congratulations!
  • 11/2020: Ralf accepted a full professorship (W3) at Leipzig university and the group will start there in November 2020. 
  • 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 119]   
  • 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 www.tonner-group.org.    
  • 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]:
  • https://www.uni-marburg.de/sfb1083/aktuelles/news/2020-03-18
  • https://www.youtube.com/watch?v=9-kPE0hwNMM   
  • 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!

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 106]    

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 103] [SFB 1083]   

11/2019: Band structure calculations reveal 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 104] [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 104]    

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! [Press Release (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 102]    

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 101]
The article is highlighted at the Front Cover and also by a press release of UMR.

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 100]    

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.

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 97] / [Paper 84] [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 99]

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 98] [ 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 97]    

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:

        Bioengineer.com
        BrightSurf.com
        CMFE News
        EurekAlert!
        Facts N Trends
        manufacturing.net
        PHYS.ORG

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 96]    

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.

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 92]    

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 91]    

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 90]    

01/2018: The unusual reactivity of acetylene on Si(001) – proceeding via bond insertion into the surface – was studied using DFT methods. [Paper 89]    

01/2018: We welcome guest scientist Dr. Tania Sandoval in the group, kindly supported by RTG 1782.

01/2018: Ternary materials with perovskite structure synthesized by the Heine group (Marburg) show interesting possibilities for relativistic band gap tuning. [Paper 88]

12/2017: Trimethylboron as precursor for boron-carbid thin films is investigated jointly with the Pedersen group. [Paper 86

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 85]    

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 84]    

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 83]

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 80]

  • 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 81]    
  • 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.  
  • 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 75]    
  • 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 79]    
  • 09/2016: Ralf Tonner receives the Hellmann-Prize of the Arbeitsgemeinschaft Theoretische Chemie. Philipps-University Marburg.
  • 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 78]    
  • 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. [Paper 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. [Paper 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. [Paper 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. [Paper 67]    
  • 02/201:  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. [Paper 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). [Paper 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. [Paper 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. [Paper 62]

Publications

Tuning Molecular Inhibitors and Aluminum Precursors for the Area-Selective Atomic Layer Deposition of Al2O3

J. Yarbrough, F. Pieck, D. Grigjanis, Il-Kwon Oh, P. Maue, R. Tonner-Zech, and St. F. Bent, Chem. Mater. 2022

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Bonding character of intermediates in on-surface Ullmann reactions revealed with energy decomposition analysis

J.-N. Luy, P. Henkel, D. Grigjanis, J. Jung, D. Mollenhauer, R. Tonner-Zech, J. Comput. Chem

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The influence of copper on the optical band gap of heterometallic iodido antimonates and bismuthates

J. Möbs, J.-N. Luy, A. Shlyaykher, R. Tonner, J. Heine, Dalton Trans.

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Alkyne-Functionalized Cyclooctyne on Si(001): Reactivity Studies and Surface Bonding from an Energy Decomposition Analysis Perspective

F. Pieck and R. Tonner-Zech; Molecules

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Surface functionalization with nonalternant aromatic compounds: a computational study of azulene and naphthalene on Si(001)

F. Kreuter, R. Tonner, in J. Phys.: Condens. Matter

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