Intermolecular singlet fission (SF) is the conversion of a photogenerated singlet exciton into
two triplet excitons residing on different molecules. SF has the potential to enhance the …

The efficiency of solar cells may be improved by using singlet fission (SF), in which one
singlet exciton splits into two triplet excitons. SF occurs in molecular crystals. A molecule …

This work uses quantum chemistry calculations and machine learning to explore design
rules for singlet fission in a chemical space of four million indigoid derivatives. We identify …

Singlet fission (SF), the conversion of one singlet exciton into two triplet excitons, could
significantly enhance solar cell efficiency. Molecular crystals that undergo SF are scarce …

Singlet fission (SF) offers the potential to improve the efficiency of photovoltaic devices (PVs)
by harnessing high-energy photons to produce doubled photocurrents. However, progress …

Polycyclic aromatic hydrocarbons are of special interest due to their promising nonlinear
optical and magnetic properties. A series of acene-linked zethrenes and bisphenalenyls …

In computational chemistry, accurately predicting molecular configurations that exhibit
specific properties remains a critical challenge. Its intricacies become especially evident in …

Herein we demonstrate the prowess of the 3D electron diffraction approach by unveiling the
structure of terrylene, the third member in the series of peri‐condensed naphthalene …

Diffusion generative models, a class of machine learning techniques, have shown
remarkable promise in materials science and chemistry by enabling the precise generation …

Acenes, as a class of polycyclic aromatic hydrocarbons, attract considerable attention due to
their remarkable nonlinear optical and magnetic properties. The aim of this work was the …