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 …

Conspectus The simulation of photoinduced non-adiabatic dynamics is of great relevance in
many scientific disciplines, ranging from physics and materials science to chemistry and …

This Perspective describes current computational efforts in the field of simulating
photodynamics of transition metal complexes. We present the typical workflows and feature …

One major challenge of future sustainable photochemistry is to replace precious and rare
transition metals in applications such as energy conversion or electroluminescence by earth …

The reliability of different parameters in the surface hopping method is assessed for a
vibronic coupling model of a challenging transition metal complex, where a large number of …

The core part of the program system COLUMBUS allows highly efficient calculations using
variational multireference (MR) methods in the framework of configuration interaction with …

We concisely review the main methodological approaches to model nonadiabatic dynamics
in isotropic solutions and their applications. Three general classes of models are identified …

Coordination compounds, characterized by fascinating and tunable electronic properties,
are capable of binding easily to proteins, polymers, wires and DNA. Upon irradiation, these …

Recent ultrafast experiments have unveiled the time scales of vibrational cooling and
decoherence upon photoexcitation of the diplatinum complex [Pt2 (P2O5H2) 4] 4–in …

In this article, we review nonadiabatic molecular dynamics (NAMD) methods for modeling
spin-crossover transitions. First, we discuss different representations of electronic states …