51 citations · 55 across the 6 of their papers we have counts for
6 papers
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).…
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…
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…
Functionality Optimization for Singlet Fission Rate Screening in the Full-Dimensional Molecular and Intermolecular Coordinate Space
Johannes Greiner, Anurag Singh, Merle I. S. Röhr
In computational chemistry, accurately predicting molecular configurations that exhibit specific properties remains a critical challenge. Its intricacies become especially evident…
Metadynamics for Automatic Sampling of Quantum Property Manifolds: Exploration of Molecular Biradicality Landscapes
Joachim O. Lindner, Merle I. S. Röhr
We present a general extension of the metadynamics allowing for an automatic sampling of quantum property manifolds (ASQPM) giving rise to functional landscapes that are analogous…
Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates
Jörg Megow, Merle I. S. Röhr, Marcel Schmidt am Busch +5
The simulation of the optical properties of supramolecular aggregates requires the development of methods, which are able to treat a large number of coupled chromophores interactin…