Endogenous photosensitizers play a critical role in both beneficial and harmful light-induced
transformations in biological systems. Understanding their mode of action is essential for …

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

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

In a direct dynamics simulation, the technologies of chemical dynamics and electronic
structure theory are coupled so that the potential energy, gradient, and Hessian required …

As a minimal model of the chromophore of rhodopsin proteins, the penta-2, 4-dieniminium
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …

Oxybenzone (OB) and ferulic acid (FA) both find use in commercial sunscreens; caffeic acid
(CA) differs from FA by virtue of an− OH group in place of a− OCH3 group on the aromatic …

Tetraphenylethylene is a prototypical example of a molecule displaying aggregation-
induced emission. Despite many studies on the optical properties of TPE and its derivatives …

Excited state proton transfer (ESPT) is thought to be responsible for the photostability of
biological molecules, including DNA and proteins, and natural dyes such as indigo …

We report an efficient analytical implementation of first-order nonadiabatic derivative
couplings between arbitrary Born–Oppenheimer states in the hybrid time-dependent density …

p-Methoxy methylcinnamate (p-MMC) shares the same molecular skeleton with octyl
methoxycinnamate sunscreen. It is recently found that adding one water to p-MMC can …