Organic solar fuel photocatalysts with unusual electronic structure

Energetic inversion of the first excited singlet and triplet states violates Hund's first principle; therefore, it is a very unusual situation. It has been recently demonstrated that such molecules exist thanks to relatively strong electron correlation effects, and they can be efficient photocatalysts for water splitting. The project aims to computationally design novel solar fuel photocatalysts with an inverted singlet-triplet (ST) structure. To this end, we will elucidate design rules and screen chemical space to discover such molecules. We will also develop new computational tools as the standard methods fail to capture ST inversion.