In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …

Organic semiconductors have sparked interest as flexible, solution processable, and
chemically tunable electronic materials. Improvements in charge carrier mobility put organic …

Electronic transport properties of single-molecule junctions have been widely measured by
several techniques, including mechanically controllable break junctions, electromigration …

The zigzag-edged triangular graphene molecules (ZTGMs) have been predicted to host
ferromagnetically coupled edge states with the net spin scaling with the molecular size …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

The ability to engineer geometrically well-defined antidots in large triangulene homologues
allows for creating an entire family of triangulene quantum rings (TQRs) with tunable high …

A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …

Multi-heme cytochromes (MHCs) are fascinating proteins used by bacterial organisms to
shuttle electrons within, between, and out of their cells. When placed in solid-state electronic …

It is becoming accepted that ultrathin dielectric layers on metals are not merely passive
decoupling layers, but can actively influence orbital energy level alignment and charge …

We develop a robust approach for the description of the energetics of charge-transfer (CT)
excitations and transport levels at organic interfaces based on a screened range-separated …