2 papers
physics.comp-ph2024
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…
physics.chem-ph2023
Formation Pathways of the Spin-Correlated, Spatially Separated (T...T) State in the Singlet Fission Process of Perylene Diimide Stacks
Anurag Singh, Merle I. S. Röhr
For the theoretical screening of Singlet Fission (SF) rates in molecular aggregates, commonly dimer model systems are employed. However, there is experimental evidence, that the SF…