Singlet fission (SF), which can convert one singlet exciton into two triplet excitons, has the
potential to enhance the solar energy conversion efficiency in devices such as photovoltaic …

The role of charge transfer states in multi-exciton mechanisms has recently become a point
of discussion due to the difficulty associated with modeling their contributions accurately …

High-efficiency generation of spin-triplet states in organic molecules is of great interest in
diverse areas such as photocatalysis, photodynamic therapy, and upconversion photonics …

Gating logical operations through high-lying electronic excited states presents opportunities
for develo** ultrafast, subnanometer computational devices. A lack of molecular systems …

To reveal the relationship between molecular packing and singlet fission (SF) property is
necessary for develo** efficient SF materials, yet it remains unclear. Herein, we …

Singlet fission (SF) is considered as a promising strategy to overcome the Shockley–
Queisser limit of single-junction solar cells. However, only a handful of chromophores were …

Perylene monoimide (PMI) derivatives are attracting significant attention due to their strong
absorption in the visible range, thermal stability, and synthetic accessibility. These properties …

Perylene monoimides (PMI) are a unique class of polyaromatic molecules, which are known
to undergo interesting excited state processes, making them attractive for the applications in …

DFT calculations were performed to study the rotational conformers of 4-Azido-N-
Phenylmalemide using B3LYP with 7 basis sets, 6-31G (d, p), 6-31+ G (d, p), 6-31++ G (d …

To investigate the aggregate shape and exciton location on the polarization energies of
benzene and anthracene aggregates, we performed calculations on the clusters in …