Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Quantum chemistry calculations have been very useful in providing many key detailed
properties and enhancing our understanding of molecular systems. However, such …

Organic electronics such as organic field-effect transistors (OFET), organic light-emitting
diodes (OLED), and organic photovoltaics (OPV) have flourished over the last three …

Electron transfer coupling is a critical factor in determining electron transfer rates. This
coupling strength can be sensitive to details in molecular geometries, especially …

Substantial enhancements in the efficiencies of bulk-heterojunction (BHJ) organic solar cells
(OSCs) have come from largely trial-and-error-based optimizations of the morphology of the …

Despite the remarkable progress of machine learning (ML) techniques in chemistry,
modeling the optoelectronic properties of long conjugated oligomers and polymers with ML …

We present a deep learning model able to predict excited singlet–triplet gaps with a mean
absolute error (MAE) of≈ 20 meV to obtain potential inverted singlet–triplet (IST) …

Organic semiconductors can improve the performance of wearable electronics, e-skins, and
pressure sensors by exploiting their mechanoelectric response. However, identifying new …

Thanks to the increasingly high standard of electronics, the semiconductor material science
and semiconductor manufacturing have been booming in the last few decades, with massive …