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Creators/Authors contains: "Görling, Andreas"

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  1. ; ; ; ; ; ; (, Chemical Science)
    The stepwise reduction by 1–3 electrons of a π-expanded pyracylene with K and Rb reveals that in-build core asymmetry affects the spin-density distribution in the mono- and trianion radicals, as confirmed by EPR spectroscopy and DFT calculations. 
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  2. ; ; ; ; ; ; ; ; (, Journal of the American Chemical Society)
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  3. ; ; ; ; ; ; ; ; (, Chemical Communications)
    The chemical reduction of a π-expanded COT derivative, octaphenyltetrabenzocyclooctatetraene (1), with lithium or sodium metals in the presence of secondary ligands affords a new doubly-reduced product (1 TR 2− ). The X-ray diffraction study revealed a reductive core rearrangement accompanied by the formation of a single C–C bond and severe twist of the central tetraphenylene core. The reversibility of two-electron reduction and core transformation is further confirmed by NMR spectroscopy and DFT calculations. 
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  4. ; ; ; ; ; ; ; ; (, Angewandte Chemie International Edition)
    null (Ed.)
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  5. ; ; ; ; ; (, Journal of Chemical Theory and Computation)
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  6. ; ; ; ; ; ; ; ; ; ; et al (, Physical Chemistry Chemical Physics)
    In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022. 
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  7. ; ; ; ; ; ; (, ChemPhysChem)
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