This account aims at providing an understanding of singlet fission, ie, the photophysical
process of a singlet state (S1) splitting into two triplet states (2× T1) in molecular …

Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

Singlet fission is the spin-allowed conversion of a spin-singlet exciton into a pair of spin-
triplet excitons residing on neighbouring molecules. To rationalize this phenomenon, a …

We use the recently developed Heat-bath Configuration Interaction (HCI) algorithm as an
efficient active space solver to perform multiconfiguration self-consistent field calculations …

Interest in materials that undergo singlet fission (SF) has been catalyzed by the potential to
exceed the Shockley–Queisser limit of solar power conversion efficiency. In conventional …

Higher acenes have drawn much attention as promising organic semiconductors with
versatile electronic properties. However, the nature of their ground state and electronic …

Singlet fission (SF) is a process that converts one singlet excited state into two triplet states.
The mechanism of SF is still not well understood. Here, we report on the use of a …

Singlet excitons in π-stacked molecular crystals can split into two triplet excitons in a process
called singlet fission that opens a route to carrier multiplication in photovoltaics. To resolve …

Singlet fission, the conversion of a singlet exciton (S1) to two triplets (2× T1), may increase
the solar energy conversion efficiency beyond the Shockley-Queisser limit. This process is …