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physics.chem-ph2026
Hidden excimer formation in the gas-phase photodynamics of a BN-doped phenanthrene
Jonas Fackelmayer, Michael Bühler, Michael Müller +3
Replacing CC units by isoelectronic BN motifs provides a powerful strategy to tune the electronic structure and excited-state chemistry of polycyclic aromatic hydrocarbons (PAHs).…
physics.chem-ph2026
Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal Storage
Michael Bühler, Merle I. S. Röhr
The planar to Dewar valence isomerisation of 4a,8a-azaboranaphthalene (BN), a extended BN-doped analogue of azaborine, is investigated to evaluate how BN incorpor…
physics.chem-ph2026
Fragment-Based Configuration Interaction: Towards a Unifying Description of Biexcitonic Processes in Molecular Aggregates
Johannes E. Adelsperger, Coen de Graaf, Merle I. S. Röhr
Biexcitonic states govern singlet fission, triplet-triplet and exciton-exciton annihilation, yet a unified understanding of how these processes compete within a shared electronic m…