New theoretical methods for the exploration of functional landscapes

Molecular functionality can be often directly attributed to given properties of the electronic wavefunction. Analogous potential energy surface, these represented as a function nuclear coordinates, giving rise molecular “functional landscapes.” However, so far there has been no possibility for their systematic investigation. This perspective aims discuss development new theoretical methods based on multistate extension metadynamics approach, employing collective variables. emerging methodology allows explore functional landscapes and gain deeper understanding structure–function relation in molecules complex systems ground excited state.