Computational photochemistry: advances in 2022–2023

Computational photochemistry provides a description of light-induced chemical phenomena reaching the molecular size-scale and femtosecond time-scale resolutions. In the period 2022–2023, we can find a significant increase in the use of tools of computational photochemistry in materials science, as compared to previous years, maintaining the relative number of works in the areas of biology, medicine, nanotechnology and atmospheric chemistry. To illustrate such advances in this field, we have chosen here representative applied studies focused on the non-radiative decay paths of DNA nucleobases, the photoreductive repair of thymine dimers, photosensitisers generating singlet oxygen and oxygen-independent photoactivated therapies, conjugated organic oligomers of interest in optoelectronic devices, ionic transition metal complexes for light emitting electrochemical cells, and sulphur chemistry in planetary atmospheres. On this occasion, we also describe the new features implemented in one of the quantum-chemistry packages of software specialised in photochemistry, the OpenMolcas program.