Polaritonic chemistry exploits strong light–matter coupling between molecules and confined
electromagnetic field modes to enable new chemical reactivities. In systems displaying this …

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

Conspectus Organic semiconductors (OSs) are an exciting class of materials that have
enabled disruptive technologies in this century including large-area electronics, flexible …

Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an
important role in optoelectronics and solar energy conversion. Yet it is challenging to …

1. INTRODUCTION AND OVERVIEW The transfer and transport of electrons through
biological matter is one of the key steps underlying cellular energy harvesting, storage, and …

Developed 25 years ago, Tully's fewest switches surface hopping (FSSH) has proven to be
the most popular approach for simulating quantum-classical dynamics in a broad variety of …

Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

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 …