| |
2019
|
|
| 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] |
|
| |
2018
|
|
| 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] |
|
| |
2017
|
|
| 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] |
|
| |
2016
|
|
| 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] |
|
| |
2015
|
|
| 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]. |
|
| |
2014
|
|
| 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] |
|
