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

Upon irradiation in the presence of a chiral benzophenone catalyst (5 mol%), a racemic
mixture of a given chiral imidazolidine-2, 4-dione (hydantoin) can be converted almost …

The field of nonadiabatic dynamics has matured over the last decade with a range of
algorithms and electronic structure methods available at the moment. While the community …

Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …

Azobenzene is one of the most ubiquitous photoswitches in photochemistry and a
prototypical model for photoisomerizing systems. Despite this, its wavelength-dependent …

Machine learning (ML) continues to revolutionize computational chemistry for accelerating
predictions and simulations by training on experimental or accurate but expensive quantum …

Vitamin C or ascorbic acid is an indispensable micronutrient for human health found
principally on citrus species such as lemon and orange fruits and vegetables. It was involved …

We developed an efficient active-space particle–particle random-phase approximation
(ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular …

The most common surface hopping dynamics algorithms require velocity adjustment after
hopping to ensure total-energy conservation. Based on the semiclassical analysis, this …

The investigation of photochemical processes is a highly active field in computational
chemistry. One research direction is the automated exploration and identification of …