Adrien Soupart, Isabelle Dixon, Fabienne Alary, Jean-Louis Heully. DFT rationalization of the room-temperature luminescence properties of Ru(bpy) 3 2+ and Ru(tpy) 2 2+ : 3MLCT–3MC minimum energy path from NEB calculations and emission spectra from VRES calculations.
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (37), 11 p.
⟨10.1007/s00214-018-2216-1⟩.
⟨hal-01741478⟩