Experimentally Derived Charge Density of Halogen Bonds to Heavy Pnictogens: Revealing Electronic Structure and Validating Density Functional Theory Approaches We present the combined experimental and computational charge density study of halogen-bonded cocrystals containing highly unusual interactions involving heavy pnictogen acceptors. Multipole refinemen...

Electronic structure of halogen bonds with P, As and Sb acceptors explored in our latest @jacs.acspublications.org
paper! We use experimental charge density analysis to visualize the electron density distributions, as well as to benchmark the accuracy of DFT methods. pubs.acs.org/doi/full/10....

Advanced structural characterization of metal-organic frameworks by quantum-crystallographic methods and electron diffraction The aim of the project is advanced structural characterization of metal-organic framework (MOF) materials by means of X-ray and electron diffraction methods, coupled with quantum-crystallographic meth...

Just 11 days left to apply for a PhD position in our group! If you are interested in MOFs, mechanochemistry and structure analysis please follow the link for details:
euraxess.ec.europa.eu/jobs/258247
#ChemPhD #PhD #PhDposition

Post-doc (adiunkt) An announcement for postdoc position in the project entitled "Computational design of next generation rocket fuels based on hypergolic metal-organic frameworks" financed by National Science Centre is ...

Join our group as a postdoc! Computational design of hypergolic MOFs through the use of machine learning and crystal structure prediction. If you are interested in ML for materials design, this could be for you: euraxess.ec.europa.eu/jobs/351559
#chempostdoc #compchem #CompChemJobs

Computational design of hypergolic metal-organic frameworks through crystal structure prediction and machine learning The aim of the project is the computational design of hypergolic metal-organic frameworks (MOFs), as the next generation solid rocket fuel materials that are rapidly ignitable upon contact with an oxi...

We are looking for PhD students! Crystal structure prediction and computational design of hypergolic MOFs: euraxess.ec.europa.eu/jobs/258219 Quantum crystallography and electron diffraction of MOFs: euraxess.ec.europa.eu/jobs/258247 #ChemPhD #Chemsky @ncngovpl.bsky.social