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 …

The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

Intersystem crossing is a radiationless process that can take place in a molecule irradiated
by UV‐Vis light, thereby playing an important role in many environmental, biological and …

Conspectus The properties of transition metal complexes are interesting not only for their
potential applications in solar energy conversion, OLEDs, molecular electronics, biology …

Photo-electrochemical and photocatalytic technologies are promising solutions for solar fuel
production and involve a number of physical and chemical phenomena. We provide an …

We review state-of-the-art nonadiabatic molecular dynamics methods, with focus on the
comparison of two general strategies: the “direct” one, in which the potential energy surfaces …

Capturing the evolving geometric and electronic structure in the course of a chemical
reaction or biological process is the principal aim of time-resolved X-ray spectroscopies …

Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …