Diabatic pseudofragmentation and nonadiabatic excitation-energy transfer in meta-substituted dendrimer building blocks

A state-averaged orbital-optimized hybrid quantum–classical algorithm for a democratic description of ground and excited states

“…Photoisomerisation is a crucial step in the process of vision [58][59][60][61][62]. Conical intersections also find their importance in photosynthesis [63], photostabilization of DNA [64][65][66][67] and excitation-energy transfer [68] such as in supramolecular light-harvesting antennae [69]. Despite their indisputable importance, their description remains a challenge in the chemistry community [56,57,70].…”

On the unusual Stokes shift in the smallest PPE dendrimer building block: Role of the vibronic symmetry on the band origin?

“…excitations on p2 branches in the building blocks, and further rationalized with a pseudo-fragmentation scheme for m22. 20,21 In addition, a minimum energy conical intersection (MECI) was characterized between the first two singlet electronic excited states. 21 The nature of the coupled electronic singlet excited states was further studied, with two quasi-diabatic representations: one with a locally excited state on each of the p2 branch (right or left), the other with delocalized excited states with a well-defined symmetry: B 2 (right minus left) or A 1 (right plus left).…”

A state-averaged orbital-optimized hybrid quantum-classical algorithm for a democratic description of ground and excited states

“…Photoisomerisation is a crucial step in the process of vision [58][59][60][61][62]. Conical intersections also find their importance in photosynthesis [63], photostabilization of DNA [64][65][66][67] and excitation-energy transfer [68] such as in supramolecular light-harvesting antennae [69]. Despite their indisputable importance, their description remains a challenge in the chemistry community [56,57,70].…”