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Showing 1–3 of 3 results
Advanced filters: Author: Markus Reiher Clear advanced filters

  • Automated reaction exploration is the key to systematic elucidation of chemical mechanisms. Here, the authors introduce a generally applicable algorithm to steer an automated exploration towards region of interest in chemical reaction space.

    • Miguel Steiner
    • Markus Reiher
    ResearchOpen Access
    Nature Communications
    Volume: 15, P: 1-18

  • It is difficult to gain an atomistic understanding of reactions within nanoscopic systems due to their large size. Here, the authors introduce a computational framework, the quantum magnifying glass, that enables such studies to be carried out interactively in real time.

    • Katja-Sophia Csizi
    • Miguel Steiner
    • Markus Reiher
    ResearchOpen Access
    Nature Communications
    Volume: 15, P: 1-15

  • A haem–carbenoid has been proposed to be involved in abiological enzymatic reactions. Now, Hilvert and co-workers provide crystallographic evidence for a haem–carbenoid intermediate as the reactive species in an olefin cyclopropanation reaction catalysed by an artificial metalloenzyme.

    • Takahiro Hayashi
    • Matthias Tinzl
    • Donald Hilvert
    Research
    Nature Catalysis
    Volume: 1, P: 578-584