News

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

Antonios 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 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!

Nico 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 successfully defended his PhD thesis and immediately starts a PostDoc position in our group.

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 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 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 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 joined our group for his bachelor thesis. He will work on the synthesis of halgenated 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 joins the group as the first PhD student and will be working and the synthesis and characterization of luminsecent anthracene derivatives.