News

Raphael just published his next paper on "Electric charge and salting in/out effects on glucagon’s dipole moments and polarizabilities using the GruPol database h" in the Acta Crystallographica B as a part of a focused issue on Quantum Crystallography commemorating the 100th anniversary of the development of Quantum Mechanics. Congrats Raphael! Great piece of work.

Anna got elected as one of the board members of the " in the Working Group Chemical Crystallography (ChemKrist) of the GDCh Division of Analytical Chemistry. Congrats!

Anna and her collaborators from Poland, Brazil and Iran just published a paper entitled "Interfacial Engineering of Pillared Co(II) Metal–Organic Framework@NiMn-Layered Double Hydroxide Nanocomposite for Oxygen Evolution Reaction Electrocatalysis " in the Inorganic Chemistry.

Tim's collaborative paper entitled "Neutral 4π-electron tetrasilacyclobutadiene contains unusual features of a Möbius-type aromatic ring" got published in the Communications Chemistry. Thank you Prof. Gernot Frenking and Prof. Herbert Roesky for fantastic discussions.

Yannis Höhle joined our group to get to known with our lab during his Forschungspraktikum. Welcome Yannis!

Check out Poli 's Instagram account. We prepared for you some Christmassy experiments!

Our group actively participated in open days for school students to show our labs and discuss on our research. Anna gave also a lecture entitled Warum einen Blick ins Innere werfen? Die verborgenen Geheimnisse der Kristallstrukturen!. Sebastian helped with the chocolate experiment! It was a very tasty event :D

Juliane Kamlah joined our group to continue her PhD in our group. Juliane works on the design and synthesis of single molecule magnets (SMMs). Welcome Juliane and good luck with the project!

Almost all the members of our group attended the first PhD Seminar in Chemical Crystallography taking place in Regensburg. Tim, Sebastian, Juliane, Paula, Katharina and Dennis gave awesome talks. We also enjoyed the time together and other participants including joyful city tour and very nice social dinner!

Anna attends workshop on CRYSTAL23 software and delivers a lecture Predicting Physical Properties of Materials: A Crystallographer Perspective.

Dharaa Shah joined our group to get to known with our lab during his Forschungspraktikum. Welcome Dharaa!

Sebastian received a poster prize sponsored by Bruker. He presented his latest work on Pressure-induced phase transition of [Ni(κ3-Tp*)(acac)(MeCN)] at the 34th European Crystallographic Meeting in Padova. Congratulations Sebastian!!! Fantastic work.

Anna got elected as a Chair of the Special Interest Group on Quantum Crystallography (SIG2) within the European Crystallographic Association (ECA). Congratulations!

Anna got invited to the 34th European Crystallographic Meeting in Padova to deliver an invited lecture on Functionalization of anthracene-based solid-state photoluminescence sensors

Chaogang Wang started his Bachelor thesis with us. Welcome Chaogang and good luck with the thesis!

Anna and her collaborators from Croatia just published a paper entitled "Theoretical and Experimental Insights into the Spatial Distribution of Functional Groups in a Multivariate Flexible Metal−Organic Framework" in the Chemistry of Materials.

Anna and co-workers from Stalke group published a paper entitled "Reducing hybrid ligand-based alane and chasing aluminium(i): dialane and unusual transient dialumene" in the Dalton Transactions.

Anna and her collaborators from Croatia just published a paper entitled "Charge Density Study of Two-Electron Four-Center Bonding in a Dimer of Tetracyanoethylene Radical Anions as a Benchmark for Two-Electron Multicenter Bonding" in the Crystal Growth and Design.

Anna got invited to the 74th American Crystallographic Association Meeting in Denver to deliver an invited lecture on Predicting electrostatic and optoelectronic properties of biomolecules via group polarizability approach

Rasmus Gehle joined our group to get to known with our lab during his Forschungspraktikum. Welcome Rasmus!

Siqi Jin started his Master thesis in our research group. He is going to work on Temperature-dependence of the electric field gradient of Ta-doped rutile TiO2, as a joined project between our group and group of Dr. Juliana Schell from ISOLDE-CERN. Good luck with the project Jin

Raphael's next paper on "Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach" gets published in the J. Phys. Chem. B and reaches the FRONT COVER. Congratulations Rapha! Fantastic job.

Philipp Achler started his Bachelor thesis with us. He will work on synthesis and characterization of novel chemosensors based on halogenated anthracene derivatives. Welcome Philipp! Have fun with the project!

Sebastian Friedl officially started his PhD in our group. He will join high-pressure crystallography and spectroscopy with quantum crystallography tools to tailor solid-state fluorescence. Welcome Sebastian and good luck with the project!

Anna together with Alessandro Genoni just published a review on "Current developments and trends in quantum crystallography" in the Acta Cryst. B. The article is part of a collection of articles from the IUCr 2023 Congress in Melbourne, Australia, and commemorates the 75th anniversary of the IUCr. It is also included in a focused issue on Quantum Crystallography commemorating the 100th anniversary of the development of Quantum Mechanics.

Anna became a mentor in the Dorothea Schlötzer Mentoring-Programm

Anna and her collaborators from Poland, China and Iran just published a paper entitled "Water-Stable Pillared Three-Dimensional Zn−V Bimetal−Organic Framework for Promoted Electrocatalytic Urea Oxidation" in the Inorganic Chemistry.

Nils-Oliver Schütz just joined our group to work on his Master thesis. Welcome Nils and good luck with the project!

Anna was invited to give a webinar on dipolar group polarizabilities within the Distinguished Lectures on Quantum Crystallography and Complementary Fields webinar series

Anna and her collaborators from Krakow just published a paper entitled "Flattening of a Bent Sulfonated MOF Linker: Impact on Structures, Flexibility, Gas Adsorption,CO2/N2 Selectivity, and Proton Conduction" in the Inorganic Chemistry.

Dennis Kosobokov just joined our group to work on his Master thesis. Welcome Dennis and good luck with the project!

Anna and co-workers from Stalke group published a paper entitled "Synthesis of a Novel Asymmetric Ligand System Incorporating Classic Moieties through Acylation of 2,3,3-Trimethylindolenine" in the European Journal of Inorganic Chemistry. Congratulations to Xiaobai Wang on his first-author publication!

Merit Lohmann joined our group to get to known with our lab during her Forschungspraktikum. Welcome Merit!

Antonios Apostolakis joined our group to connect with quantum crystallography subject during his Forschungspraktikum. Welcome Antonios!

Anna and Nico together with Alexandra Friedrich from University of Würzburg just finished beamtime at ESRF in Grenoble. They got some very exciting results. Stay tuned for more info!

Anna and Christopher Golz from Alcarazo group published a paper entitled "Spironolactone: New Polymorphic Form III and Revisiting Form II at Low Temperatures" in the Crystal Growth and Design.

Sebastian Friedl officially started his Master thesis in our group. Welcome Sebastian and good luck with the project!

We are happy to welcome Hanna Kaspiaruk from University of Lodz, in our group as an Erasmus+ PhD student. Hanna is working on charge density analysis and high-pressure crystallography of API co-crystals

Anna became a mentor in the CyberMentor Online-Mentoring-Programm für Mädchen in MINT

Anna and coworkers from Zagreb published a paper entitled "Stacks of Equidistant 5,6-Dichloro-2,3-dicyanosemiquinone (DDQ) Radicals under Variable-Temperature and High-Pressure Conditions" in the Crystal Growth and Design.

Tim and coworkers from Göttingen published a paper entitled "Structure Elucidation of Lithium Compounds using 7Li Residual Quadrupolar Couplings" in the Chemistry: A European Journal.

Tim's first paper entitled "Investigation of Solid-State Emission of Halogenated Diphenyl Phosphanyl Anthracenes" got accepted for publication in the Advanced Optical Materials. Congratulations to Tim for his first-author paper!

Dr. Nico Graw among 8 best young scientists in Nachwuchswissenschaftler/in des Jahres 2022. Congratulations!

Raphael together with Brazilian coworkers publishes a paper entitled "Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules" in the Journal of Molecular Modelling.

Anna and coworkers published a paper entitled "The nature of pi-hole interactions between iodide anions and quinoid rings in the crystalline state" in the IUCrJ.

Anna and coworkers from Krakow published a paper entitled "Hierarchical analysis of the target-based scoring function modification on the example of selected class A GPCRs" in the Physical Chemistry Chemical Physics.

Raphael's paper entitled "A building-block database of distributed polarizabilities and dipole moments to estimate optical properties of biomacromolecules in isolation or in an explicitly solvated medium" got accepted for publication in the Journal of Computational Chemistry.

Raphael's and Anatoly's paper entitled "Benchmark of a functional-group database for distributed polarizability and dipole moment in biomolecules" got accepted for publication in Physical Chemistry Chemical Physics. Congratulations!

Anna and her colleagues in Göttingen, Nadja Simeth and Daniel Obenchain, organized a workshop on the topic of "Solvation Effects in Modern Research" funded by the ENLIGHT programme.

Nico Graw successfully defended his PhD thesis and immediately starts a PostDoc position in our group. We are happy to have you on board Nico!

Anna and Nico both got accepted and presented talks during the 33^rd European Crystallography Meeting (ECM) in Versailles, France.

From August on Anna will be the elected Vice-Chair of the Special Interest Group on Quantum Crystallography (SIG2) within the European Crystallographic Association (ECA). Congratulations!

Yuliia Didovets from the Jagiellonian University in Krakow, Poland stays with the group for 2 month as a lab intern.

Raphael got invited and presented results of his research during the 9^th International Charge Density Meeting in Aarhus, Denmark. His first scientific congress participation and quite a success! Well done Raphael!

Dr. Kornel Roztocki joins our group for 3 months as a visiting researcher from the Adam Mickiewicz University in Poland to investigate the crystal structures of breathing MOFs under high pressure.

Anna and Nico wrote a proposal for a project which aims to develop VR based tools to teach crystallography and which got accepted by InnovationPlus programme of the ministry of science culture in lower saxony. We will now receive funding from April this year for a period of one year to work on this project. To support this project,
Maike Mücke joined the group as a student assistant.

Anna's paper entitled "Tuning Adsorption-Induced Responsiveness of a Flexible Metal–Organic Framework JUK-8 by Linker Halogenation" got accepted for publication in Chemistry of Materials.

Anna was invited by the JCF and presented her research during the 24^th Frühjahrssymposium in Hannover.

Finally, the PolaBer website is online. With this, the PolaBer program to calculate and visualize distributed atomic polarizabilities based on electron density partitioning developed by Anna and Pierro Macchi is freely available to everyone.

Anna's paper entitled "Crystallography meets orbital-free DFT – two-pronged approach towards chemical bonding characteristics in chemical bonding analysis" got accepted for publication in Acta Crystallographica B.

We welcome Raphael Fernandes Ligorio in the group who joins us from Brazil. During his PhD he will investigate a database approach using group polarizabilities towards better prediction of electrooptic properties.

Anna was invited to talk about Quantum Crystallography during the 2021 Ignite webinar series organised by the Krishna Menon Memorial Goverment Women's College.

Anna and coworkers published a paper entitled "Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure" in IUCrJ.

Sebastian Friedl joined our group for his bachelor thesis. He will work on the synthesis of halogenated anthracene derivatives and investigate their photochemical properties in relation to their crystal structure.

Anna and her coworkers in Brazil published a paper entitled "Accurate Atom–Dipole Interaction Model for Prediction of Electro-optical Properties: From van der Waals Aggregates to Covalently Bonded Clusters" in the Journal of Physical Chemistry A.

Tim Patten joins the group as the first PhD student and will be working and the synthesis and characterization of luminescent anthracene derivatives.