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

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 …

Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …

Evolution has ensured that plants and animals have developed effective protection
mechanisms against the potentially harmful effects of incident ultraviolet radiation (UVR) …

Using recently developed full-dimensional coupled quasi-diabatic ab initio potential energy
surfaces including four electronic (1ππ, 1ππ*, 11πσ*, and 21πσ*) states, the tunneling …

This Perspective addresses the use of coupled diabatic potential energy surfaces (PESs)
together with rigorous quantum dynamics in full or reduced dimensional coordinate spaces …

Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …

Direct dynamics by mixed quantum-classical nonadiabatic methods is an important tool for
understanding processes involving multiple electronic states. Very often, the computational …

Photochemical reactions at the air–water interface can show remarkably different rates from
those in bulk water. The present study elucidates the reaction mechanism of phenol …

Dynamics simulations of high-energy O2–O collisions play an important role in simulating
thermal energy content and heat flux in flows around hypersonic vehicles. To carry out such …