Low-cost method uncovers conical intersections that steer light-driven molecular reactions

Conical intersections are crucial molecular switching points in light-driven reactions, but accurately predicting them usually requires computations.

A researcher from Shibaura Institute of Technology has developed a new low-cost quantum chemistry method that can simultaneously describe ground and excited molecular states while efficiently locating these elusive structures.

The approach reproduces benchmark geometries with strong accuracy and enables practical simulations of photochemical processes, making it promising for applications in photocatalysis, solar cells, and biological light-response studies. ...