Cover Image, Volume 40, Issue 14

Exploring potential energy surfaces of excited states (ESs) is necessary for a full understanding of photochemical reactions. Although this task has become a standard practice for organic molecules, it is still very challenging when it comes to the study of transition metal complexes (TMCs). Juan Sanz García and colleagues on page 1420 present a new formalism based on the computation of the overlap between natural transition orbitals (NTOs.) The NTO‐based approach proves to follow, unambiguously, a state of interest during ES optimizations of coordination complexes, even in cases that are problematic for standard methods. (DOI: 10.1002/jcc.25800 )