Charge carrier mobility is at the center of organic electronic devices. The strong couplings
between electrons and nuclear motions lead to complexities in theoretical description of …

We report a simple first-principles-based simulation model (combining quantum mechanics
with Marcus− Hush theory) that provides the quantitative structural relationships between …

It is now confirmed that the Zhu–Nakamura (ZN) theory of nonadiabatic transition is useful to
investigate various nonadiabatic chemical dynamics. The theory, being one-dimensional …

Charge mobility is an essential figure of merit for organic semiconductors. It reaches∼ 30
cm 2 V− 1 s− 1 for solution processed printing field effect transistors (FETs),[1] close to the …

Semiclassical Marcus electron transfer theory is often employed to investigate the charge
transport properties of organic semiconductors. However, quite often the electronic …

We have recently presented a theoretical study on the temperature-dependent absorption
and photoluminescence spectroscopy of rubrene multichromophores by combining the time …

The quantum dynamic (QD) study of organic lasing (OL) is a challenging issue in organic
optoelectronics. Previously, the phenomenological method has achieved success in …

The appropriateness of treating crossing seams of electronic states of different spins as
nonadiabatic transition states in statistical calculations of spin-forbidden reaction rates is …

Color purity is crucial for achieving a high-quality organic light-emitting diode. An essential
property for evaluating color purity is the full width at half-maximum (fwhm) of emission …

A variety of chemical phenomena are governed by non-adiabatic transitions at conical
intersections of potential energy surfaces, if not directly, but indirectly in the midst of the …