At the Faculty of Chemistry and Food Chemistry, the Chair of Theoretical Chemistry offers, subject to the availability of resources, a position as

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This study explores a unique class of graphene nanoribbons, the gulf-edged zigzag graphene nanoribbons (ZGNR-Gs), created by introducing bite-like patterns along the zigzag edges. The authors demonstr...

MIL-53(Cr), a flexible “breathing” metal–organic framework (MOF), exhibits exceptional photocatalytic performance in the dehalogenation of aryl halides. Structural flexibility, driven by the interact...

The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained fro...

In the search for new magnetic topological insulators with strong spin–orbit coupling, by following conceptual considerations that have already proven to be suitable, the bismuth-rich subiodide Mn[PtBi6I12] was discovered. Single crystals were grown from mixtures of the elements and BiI3 using a temperature program developed on the basis of thermal analyses. Single-crystal X-ray diffraction revealed a rhombohedral structure of the cuboctahedral cluster anions [PtBi6I12]2–, which are linked into chains via octahedrally coordinated Mn2+ cations. Partial substitution of Mn2+ by Bi3+ and vacancy formation are responsible for a phase width represented by the general formula (Mn1–3xBi2x)[PtBi6I12]. Density functional theory-based calculations and measurements of the electrical resistance showed that the compound is a semiconductor with a topologically trivial band gap. Nonstoichiometry of chain fragments, corresponding to n- and p-self-doping, strongly increases the conductivity, especially along the chains. The compound is paramagnetic at room temperature. Electron spin resonance spectra indicate an increase in spin correlations and the buildup of internal fields below 30 K.