Molecular packing structures in the active layers have a crucial impact on the electronic
processes for organic solar cells. To date, however, it is still difficult to probe molecular self …

Donor halogenation is a common molecular design strategy used to reduce voltage losses
(ΔVloss) and improve the power conversion efficiency (PCE) of bulk-heterojunction (BHJ) …

The development of variational density functional theory approaches to excited electronic
states is impeded by limitations of the commonly used self-consistent field (SCF) procedure …

The photosynthetic apparatus of purple bacteria uses exciton delocalization and static
disorder to modulate the position and broadening of its absorption bands, leading to efficient …

Computational studies of ultrafast photoinduced processes give valuable insights into the
photochemical mechanisms of a broad range of compounds. In order to accurately …

A direct optimization method for obtaining excited electronic states using density functionals
is presented. It involves selective convergence on saddle points on the energy surface …

This chapter provides a basic introduction to excited-state extensions of density functional
theory (DFT), including time-dependent (TD-) DFT in both its linear-response and its …

Organic solar cells (OSCs) have recently achieved power conversion efficiencies (PCEs) of
over 16%. However, there still exist large losses in photocurrent and/or voltage in state‐of …

Thermally activated delayed fluorescence (TADF) is a phenomenon that relies on the
upconversion of triplet excitons to singlet excitons by means of reverse intersystem crossing …

While metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) have
been widely investigated as porous conductive materials, the research on the electrical …