Electrochemical methods can be used not only for the sensitive analysis of proteins but also
for deeper research into their structure, transport functions (transfer of electrons and …

Evidence shows that charge carriers in organic semiconductors self-localize because of
dynamic disorder. Nevertheless, some organic semiconductors feature reduced mobility at …

In this work, we report a new methodology for nonadiabatic molecular dynamics calculations
within the extended tight-binding (xTB) framework. We demonstrate the applicability of the …

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 …

Fast and accurate estimation of electronic coupling matrix elements between molecules is
essential for the simulation of charge transfer phenomena in chemistry, materials science …

Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is
relatively well understood for inorganic materials but much less so for organic …

Radical polymers bearing open-shell moieties at pendant sites exhibit unique redox and
optoelectronic properties that are promising for many organic electronic applications …

Nonfullerene acceptors have caused a step change in organic optoelectronics research but
little is known about the mechanism and factors limiting charge transport in these molecular …

Electron transfer (ET) is a fundamental process in chemistry and biochemistry, and
electronic coupling is an important determinant of the rate of ET. However, the electronic …