Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the
mechanism by which a molecule changes its spin state. It plays an important role in the …

The design of optimal light-harvesting (supra) molecular systems and materials is one of the
most challenging frontiers of science. Theoretical methods and computational models play a …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

Energy transfer with an associated spin change of the donor and acceptor, Dexter energy
transfer, is critically important in solar energy harvesting assemblies, damage protection …

Triplet excited states (triplets) serve as key intermediates in critical technologies and
processes ranging from organic synthesis to biomedicine to molecular electronics …

Excitation energy transfer (EET) is a process where the electronically excitation is
transferred from a donor to an acceptor. EET is widely seen in both natural and in artificial …

Catalysis is central to contemporary synthetic chemistry. There has been a recent
recognition that the rates of photochemical reactions can be profoundly impacted by the use …

We review recent progress in the modeling of organic solar cells and photovoltaic materials,
as well as discuss the underlying theoretical methods with an emphasis on dynamical …

Reactions of radiation-produced secondary electrons (SEs) with biomacromolecules (eg,
DNA) are considered one of the primary causes of radiation-induced cell death. In this …