Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

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 …

TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …

The advent of ever more powerful excited-state electronic structure methods has led to a
tremendous increase in the predictive power of computation, but it has also rendered the …

Biomolecular radiation damage is largely mediated by radicals and low-energy electrons
formed by water ionization rather than by direct ionization of biomolecules. It was speculated …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

Chemical understanding is driven by the experimental discovery of new compounds and
reactivity, and is supported by theory and computation that provide detailed physical insight …

Here, we present a fundamental study on how the ground-state chemical reactivity of a
single molecule can be modified in a QED scenario, ie, when it is placed inside a nanoscale …