Conspectus Density functional theory (DFT) and its time-dependent extension (TD-DFT) are
powerful tools enabling the theoretical prediction of the ground-and excited-state properties …

During the past two decades, density-functional (DF) theory has evolved from niche
applications for simple solid-state materials to become a workhorse method for studying a …

Abstract π-Conjugated organic semiconductors have been explored in several
optoelectronic devices, yet their use in molecular detection as surface-enhanced Raman …

The computational characterization of inorganic–organic hybrid interfaces is arguably one of
the technically most challenging applications of density functional theory. Due to the …

In varying contexts, the terms “energy gap”(energy difference) or “band gap” may refer to
different experimentally observable quantities or to calculated values that may or may not …

Linear carbon chains (LCCs) are a one-dimensional sp 1-hybridized allotrope of carbon.
LCCs are extremely unstable: The longer the LCCs, the less stable the materials. Thus, it is …

Due to their amenability to highly scalable fabrication and steadily improving efficiencies,
organic photovoltaics (OPVs) offer great potential as an alternative to carbon-based fuel …

Electrical charge flowing through organic semiconductors drives many of today's mobile
phone displays and television screens, suggesting an internally consistent model of charge …

The performance of non-empirically tuned long-range corrected hybrid functionals for the
prediction of vertical ionization potentials (IPs) and electron affinities (EAs) is assessed for a …

All‐optical switching—controlling light with light—has the potential to meet the ever‐
increasing demand for data transmission bandwidth. The development of organic π …