The chemistry of polypyridyl Ru (II) and cyclometalated Ir (III) derivatives provides long-
lasting interest to researchers due to the inherent advantage of their triplet states in a variety …

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

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 …

Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …

Although progress has been made to improve photocatalytic CO2 reduction under visible
light (λ> 400 nm), the development of photocatalysts that can work under a longer …

Ru (II) complexes that undergo photosubstitution reactions from triplet metal-centered (3MC)
excited states are of interest in photochemotherapy (PCT) due to their potential to produce …

Photochemistry is a fascinating branch of chemistry that is concerned with molecules and
light. However, the importance of simulating light‐induced processes is reflected also in …

Glow‐in‐the‐dark materials have been around for a long time. While formerly materials had
to be mixed with radioactive elements to achieve a sufficiently long and bright afterglow …

Manipulating magnetic materials is the cornerstone of hard drive technology. This modern
information technology era has led to an explosive increase in the rate of data generation …