This tutorial review primarily illustrates rate theories for charge transfer and separation in
organic molecules for solar cells. Starting from the Fermi's golden rule for weak electronic …

The exciton dissociations and charge recombinations to a triplet state in the donor–acceptor
heterojunction solar cells of [2, 6-(4, 4-bis (2-ethylhexyl)-4 H-cyclopenta [2, 1-b; 3, 4-b] …

A class of D− π–A–A type small-molecule donor materials used in heterojunction solar cell
has been designed and investigated by means of quantum chemical calculations. A linear …

The Marcus–Hush theory has been successfully applied to describe and predict the
activation barriers and hence the electron-transfer (ET) rates in several physicochemical and …

A database containing 17 multiplicity-changing valence and Rydberg excitation energies of
p-block elements is used to test the performance of density functional theory (DFT) with …

The electronic structure of π-conjugated materials is responsible for their distinct
optoelectronic properties and can be manipulated either by incorporating substituents with …

Spin-flip time-dependent density functional theory (SF-TDDFT) has been applied to predict
magnetic coupling constants for a database of 12 spin-1/2 homobinuclear transition-metal …

A series of porphyrin sensitizers for dye-sensitized solar cells (DSSCs) have been
systematically investigated by density functional theory (DFT) and time-dependent DFT (TD …

A series of Y-series nonfullerene acceptors (Y-NFAs) including symmetric acceptors (Y6 and
TTY6) as well as asymmetric acceptors (KY6, TY6, and KTY6) have been constructed, and …

Ladder-type heterotetracenes possessing fully ring-fused structures are a promising class of
optoelectronic materials in terms of the lack of any conformational disorder, intense emission …