Julien Eng

TL;DR: Ab initio ligand field theory (AILFT) as discussed by the authors allows one to unambiguously extract all ligand fields parameters from relatively straightforward multi-reference ab initio calculations, and applies to mononuclear complexes in d n or f n configurations.

TL;DR: This work shows that it is possible to achieve both high photoluminescence quantum yield and fast rISC in the same molecule.

TL;DR: A model Hamiltonian for solving an 11 electronic excited states multimode problem including vibronic and SO coupling within the linear vibronic coupling (LVC) approximation and the assumption of harmonic potentials is developed and correlation between the Re-X stretching mode and the rate of ISC is observed.

TL;DR: The mechanism of ultrafast intersystem crossing in rhenium(I) carbonyl bipyridine halide complexes Re(X)(CO)3(bpy) (X = Cl, Br, I) is studied by exploring the structural deformations when going from Franck-Condon (FC) to critical geometries in the low-lying singlet and triplet excited states and by selecting the key vibrational modes.

TL;DR: Dynamical treatment of the intersystem crossing (ISC) mechanism of a cyclic (alkyl)(amino) carbene gold (I) complex is studied using quantum dynamics and a model spin-vibronic Hamiltonian is developed, which includes 10 excited states and two important nuclear degrees of freedom.