Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

Organic light-emitting devices and solar cells are devices that create, manipulate and
convert excited states in organic semiconductors. It is crucial to characterize these excited …

Density functional theory (DFT) is nowadays one of the most popular methods for ground
state electronic structure calculations in quantum chemistry and solid state physics …

Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …

The calculation of transition energies for electronically excited states remains a challenge in
quantum chemistry, for which time-dependent density functional theory (TD-DFT) is often …

Homologous classes of polycyclic aromatic hydrocarbons (PAHs) in their crystalline state
are among the most promising materials for organic opto-electronics. Following previous …

Controlling the electronic coupling between electron donor and acceptor subunits in a dyad
is pivotal for the development of novel organic materials, for instance, thermally activated …

A novel α‐diketone precursor of pentacene, 6, 13‐dihydro‐6, 13‐ethanopentacene‐15, 16‐
dione, was prepared and converted successfully to pentacene in 74% yield by photolysis of …

The photophysics, photochemistry, photobiology, and structural analysis of furocoumarin
derivatives have been reviewed from molecular and interdisciplinary points of view. The …